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Sample records for small silicon clusters

  1. Electronic structure of small silicon clusters

    SciTech Connect

    Wales, D.J.

    1994-03-01

    Predictions of Stone`s tensor-surface-harmonic theory [Mol. Phys. 41, 1339 (1980)] for bonding in small silicon clusters are tested by {ital ab} {ital initio} calculations. Stable geometries, along with the energies and symmetries of the occupied molecular orbitals, may all be rationalized within the model. For example, local energy minima for Si{sub {ital n}}{sup 2{minus}} clusters are found which are isostructural to the borane and carborane clusters B{sub {ital n}}H{sub {ital n}}{sup 2{minus}} and C{sub 2}B{sub {ital n}{minus}2}H{sub {ital n}}. In particular, both Si{sub 12}{sup 2{minus}} and Si{sub 13}{sup 2+} exhibit icosahedral geometries which are true minima.

  2. How are small endohedral silicon clusters stabilized?

    PubMed

    Avaltroni, Fabrice; Steinmann, Stephan N; Corminboeuf, Clémence

    2012-11-21

    Clusters in the (Be, B, C)@Si(n)((0,1,2+)) (n = 6-10) series, isoelectronic to Si(n)(2-), present multiple symmetric structures, including rings, cages and open structures, which the doping atom stabilizes using contrasting bonding mechanisms. The most striking feature of these clusters is the absence of electron transfer (for Be) or even the inversion (for B and C) in comparison to classic endohedral metallofullerenes (e.g. from the outer frameworks towards the enclosed atom). The relatively small cavity of the highly symmetric Si(8) cubic cage benefits more strongly from the encapsulation of a boron atom than from the insertion of a too large beryllium atom. Overall, the maximization of multicenter-type bonding, as visualized by the Localized Orbital Locator (LOL), is the key to the stabilization of the small Si(n) cages. Boron offers the best balance between size, electronegativity and delocalized bonding pattern when compared to beryllium and carbon. PMID:22968417

  3. Equilibrium Geometries and Electronic Structure of Small Silicon Monohydrides Clusters

    NASA Astrophysics Data System (ADS)

    Yang, Jucai; Bai, Xue; Li, Chunping; Xu, Wenguo; Xiao, Wensheng

    The geometries and energies of small silicon monohydride clusters (Si2H-Si10H) have been systematically investigated by density functional theory (DFT) scheme with DZP++ basis sets. Several possible geometric arrangements and electronic states have been considered for each cluster. The results on Si2H-Si4H are in good accordance with previous ab initio calculation. The geometry of ground state of Si2H is found to be a bridged C2v structure, and Si3H to be a bridged C2v, while Si4H a non-bridged Cs symmetry with 2A‧ state. The non-bridged geometries of ground state of Si5H-Si10H have been found to be corresponding to C2v (2B1), C2v (2B1), C5v (2A1), Cs (2A‧‧) (have two types), C1 (not symmetry), and Cs (2A‧), respectively. The results on Si5H, Si6H, Si8H and Si9H are different from previous calculations. Compared silicon clusters (Sin) with silicon monohydrides (SinH) clusters, the addition of a single hydrogen atom cannot cause great changes in the ground state geometries of Si2, Si3, Si4, Si7, Si9, and Si10 clusters, while in the ground state geometries of Si5, Si6 and Si8 clusters the change is great. The dissociation energies calculated indicates that Si4H, Si7H, and Si10H clusters are less stable than others.

  4. Influence of group 10 metals on the growth and subsequent Coulomb explosion of small silicon clusters under strong light pulses.

    PubMed

    Ross, Matt W; Castleman, A W

    2013-03-18

    Growth and ionization patterns of small silicon clusters are studied using ultrafast pulses centered at 624 nm by varying the metal electron source for cluster formation using group 10 transition metals. The silicon-cluster size was observed to change as the electron source was varied from Pdsilicon-cluster growth in the palladium system is attributed to the higher work function of palladium metal, producing less collisions of the laser-induced plasma with the silane. This shows that changing the metal electron source while holding the laser intensity constant affects the degree of dehydrogenation of SiH4 due to the number of collisions in the cluster source. The saturation intensities of each atomic charge state of silicon, resulting from Coulomb explosion of pure silicon clusters, formed with each metal are measured and compared to those calculated by using semi-classical tunneling theory assuming sequential ionization. The ion signal of silicon atomic charge states produced when using palladium as electron source for cluster formation shows a greater degree of ionization enhancement than that observed for the nickel and platinum systems. This is reflected by the smaller-size clusters formed in the palladium system. Based on a plot of the ion signal as a function of laser intensity compared to the simulated ion signal from tunneling theory, the ionization enhancement of silicon high-charge states is found to increase by varying the electron source from Ni

  5. Determination of ionization energies of small silicon clusters with vacuum?ultraviolet (VUV) radiation

    SciTech Connect

    Kostko, Oleg; Leone, Stephen R.; Duncan, Michael A.; Ahmed, Musahid

    2009-09-23

    In this work we report on single photon vacuum ultraviolet photoionization of small silicon clusters (n=1-7) produced via laser ablation of Si. The adiabatic ionization energies (AIE) are extracted from experimental photoionization efficiency (PIE) curves with the help of Frank?Condon simulations, used to interpret the shape and onset of the PIE curves. The obtained AIEs are (all energies are in eV): Si (8.13+-0.05), Si2 (7.92+-0.05), Si3 (8.12+-0.05), Si4 (8.2+-0.1), Si5 (7.96+-0.07), Si6 (7.8+-0.1), and Si7 (7.8+-0.1). Most of the experimental AIE values are in good agreement with ab initio electronic structure calculations. To explain observed deviations between the experimental and theoretical AIEs for Si4 and Si6, a theoretical search of different isomers of these species is performed. Electronic structure calculations aid in the interpretation of the a2PIu state of Si2+ dimer in the PIE spectrum. Time dependent density functional theory (TD-DFT) calculations are performed to reveal the energies of electronically excited states in the cations for a number of Si clusters.

  6. A density functional study of small sized silver-doped silicon clusters: Ag2Sin (n = 1-13)

    NASA Astrophysics Data System (ADS)

    Yang, Cai; Hao Jia, Song; Ma, Mao Fen; Zhang, Shuai; Lu, Cheng; Li, Gen Quan

    2015-11-01

    The structures and electronic properties for global minimum geometric structures of small-sized neutral Ag2Sin (n = 1-13) clusters have been investigated using the CALYPSO structure searching method coupled with density functional theory calculations. A great deal of low-energy geometric isomers are optimised at the B3LYP / GENECP theory level. The optimised structures suggest that the ground state Ag2Sin clusters are visibly distorted compared with the corresponding pure silicon clusters and favor a three-dimensional configuration. Starting with Ag2Si12, one Ag atom is fully encapsulated by the Si outer cages. Based on the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO energy gap, it is seen that Ag2Si2 and Ag2Si5 are tested to be the most stable clusters, and the chemical stabilities of pure Sin+2 clusters can be reduced to some extent after doping two Ag atoms. Additionally, natural population and natural electronic configuration are discussed and the results reveal that charges transfer from the Ag atoms to the silicon frames and the spd hybridisations are present in all Ag2Sin clusters. Lastly, the results of natural bonds show that the Ag-Si bond in Ag2Sin clusters is dominated by small ionic character. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2015-60404-1

  7. Two-component density functional theory calculations of positron lifetimes for small vacancy clusters in silicon

    NASA Astrophysics Data System (ADS)

    Makhov, D. V.; Lewis, Laurent J.

    2005-05-01

    The positron lifetimes for various vacancy clusters in silicon are calculated within the framework of the two-component electron-positron density functional theory. The effect of the trapped positron on the electron density and on the relaxation of the structure is investigated. Our calculations show that, contrary to the usual assumption, the positron-induced forces do not compensate in general for electronic inward forces. Thus, geometry optimization is required in order to determine positron lifetime accurately. For the monovacancy and the divacancy, the results of our calculations are in good agreement with the experimental positron lifetimes, suggesting that this approach gives good estimates of positron lifetimes for larger vacancy clusters, required for their correct identification with positron annihilation spectroscopy. As an application, our calculations show that fourfold trivacancies and symmetric fourfold tetravacancies have positron lifetimes similar to monovacancies and divacancies, respectively, and can thus be confused in the interpretation of positron annihilation experiments.

  8. Implantation and post-annealing characteristics when impinging small B n clusters into silicon at low fluence

    NASA Astrophysics Data System (ADS)

    Liang, J. H.; Han, H. M.

    2005-01-01

    This study investigated the similarities and differences between B1 monomer and Bn cluster ion implantation into silicon. Small polyatomic boron ions ( Bn- , n = 1-4) with the same atomic boron kinetic energy (20 keV/atom) and atomic fluence (5 × 1013 atoms/cm2) were used. In the simulation, the widely-used SRIM computer code was employed to calculate the as-implanted boron and damage depth profiles of B1 monomer ion implantation in order to make comparisons with experimental results. In the experimental one, the B1 monomer and Bn cluster ions extracted from a tandem accelerator were used to perform ion implantation. Post-annealing methods included one-step (RTA) and two-step (FA + RTA) treatments, where RTA denoted high-temperature rapid thermal annealing at 1050 °C for 10 s and FA represented low-temperature furnace annealing at 550 °C for 1 h. The results revealed that all four as-implanted range parameters (average range, longitudinal range straggling, skewness, kurtosis) increase and tend to saturate as the cluster size increases when compared to those of SRIM-calculated results for the B1 implant. Furthermore, the peculiar damage structures produced by different Bn cluster ions lead to various behaviors in both diffusing and activating boron atoms.

  9. Structures and stabilities of small silicon clusters: Ab initio molecular-orbital calculations of Si7-Si11

    NASA Astrophysics Data System (ADS)

    Zhu, Xiaolei; Zeng, X. C.

    2003-02-01

    Ab initio all-electron molecular-orbital calculations have been carried out to study the structure and relative stability of small silicon clusters (Sin, n=7-11). A number of low-energy geometric isomers are optimized at the second-order Møller-Plesset (MP2) MP2/6-31G(d) level. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The total energies of stable isomers are computed at the coupled-cluster single and double substitutions (including triple excitations) [CCSD(T)] CCSD(T)/6-31G(d) level. The calculated binding energies per atom at both the MP2/6-31G(d) and CCSD(T)/6-31G(d) levels agree with the experiments. For Si7, Si8, and Si10, the lowest-energy structures are the same as those predicted previously from the all-electron optimization at the Hartree-Fock (HF) HF/6-31G(d) level [Raghavachari and Rohlfing, J. Chem. Phys. 89, 2219 (1988)]. For Si9, the lowest-energy isomer is same as that predicted based on density-functional plane-wave pseudopotential method [Vasiliev, Ogut, and Chelikowsky, Phys. Rev. Lett. 78, 4805 (1997)]. Particular attention has been given to Si11 because several low-energy geometric isomers were found nearly isoenergetic. On the basis of MP2/6-311G(2d)//CCSD(T)/6-311G(2d) calculation, we identified that the C2v isomer, a tricapped trigonal prism with two additional caps on side trigonal faces, is most likely the global-minimum structure. However, another competitive geometric isomer for the global minimum is also found on basis of the MP2/6-311G(2d)//CCSD(T)/6-311G(2d) calculation. Additionally, calculations of the binding energy and the cluster polarizability offer more insights into relatively strong stability of two magic-number clusters Si6 and Si10.

  10. Structure, stability, and dissociation of small ionic silicon oxide clusters [SiO{sub n}{sup +}(n = 3, 4)]: Insight from density functional and topological exploration

    SciTech Connect

    Sen, Kaushik; Ghosh, Deepanwita; Pakhira, Srimanta; Banu, Tahamida; Das, Abhijit K.

    2013-12-21

    The structures, energies, isomerization, and decomposition pathways of small ionic silicon oxide clusters, SiO{sub n}{sup +} (n = 3, 4), on doublet and quartet energy surfaces are investigated by density functional theory. New structural isomers of these ionic clusters have been obtained with this systematic study. The energy ordering of the isomeric cluster ions on doublet spin surface is found to follow the same general trend as that of the neutral ones, while it differs on the quartet surface. Our computational results reveal the energetically most preferred decomposition pathways of the ionic clusters on both spin surfaces. To comprehend the reaction mechanism, bonding evolution theory has also been employed using atoms in molecules formalism. The possible reasons behind the structural deformation of some isomers on quartet surface have also been addressed. Our results are expected to provide important insight into the decomposition mechanism and relative stability of the SiO{sub n}{sup +} clusters on both the energy surfaces.

  11. Electronic transport properties of silicon clusters

    NASA Astrophysics Data System (ADS)

    Matsuura, Yukihito

    2016-02-01

    The electronic transport properties of silicon clusters were examined via theoretical calculations using the first-principles method. Additionally, p-type doping and n-type doping were analyzed by calculating conductance and current of boron- and phosphorus-doped silicon clusters. The p-type doping and n-type doping provided a new transmission peak at an energy level around the Fermi level to increase conductance. Furthermore, simultaneous boron and phosphorus doping resulted in noticeable rectifying characteristics, with the current drive in forward bias being three times higher than that in the reverse bias. A p-n junction was achieved even on a molecular scale.

  12. Small copper-doped silicon clusters CuSin (n = 4-10) and their anions: structures, thermochemistry, and electron affinities.

    PubMed

    Lin, Lin; Yang, Jucai

    2015-06-01

    The structures and energies of copper-doped small silicon clusters CuSi n (n = 4-10) and their anions were investigated systematically using CCSD(T)/aug-cc-pVTZ-DK//MP2/6-31G(2df,p), G4//MP2/6-31G(2df,p), and the B3LYP/6-311+G* basis set. The performance of the methods used for the prediction of energetic and thermodynamic properties was evaluated. Comparing experimental [Xu et al. (2012) J Chem Phys 136:104308] and theoretical calculations, it was concluded that the CCSD(T) results are very accurate and exhibit the best performance; the mean absolute deviation from experimental data was 0.043 eV. The excellent agreement of vertical detachment energy (VDE) between experimental results and CCSD(T) calculations indicates that the ground state structures of CuSi n (-) (n = 4-10) presented in this paper are reliable. For CuSi10, assigning 2.90±0.08 eV to the experimental adiabatic electron affinity (AEA) and 3.90±0.08 eV to the VDE is more reasonable than to 3.46±0.08 eV and 3.62±0.08 eV, respectively, based on the CCSD(T) calculations and the previous photoelectron spectrum of CuSi10 (-) (Xu et al., op. cit.). The AEAs of CuSi n (n = 4-10), excluding CuSi7, are in excellent agreement with experimental data, showing that the ground state structures of CuSi n (n = 4-6, 8-10) reported in this paper are reliable. CuSi10 is suggested to be the smallest endohedral ground state structure. However, adding an additional electron to CuSi10 pulls out the Cu atom from the center location, forming an exohedral ground state structure of CuSi10 (-). The charge transfer and dissociation energy of Cu from CuSi n and their anions determined to examine the nature of bonding and their relative stabilities. PMID:26003428

  13. Thermochemical property estimation of hydrogenated silicon clusters.

    PubMed

    Adamczyk, Andrew J; Broadbelt, Linda J

    2011-08-18

    The thermochemical properties for selected hydrogenated silicon clusters (Si(x)H(y), x = 3-13, y = 0-18) were calculated using quantum chemical calculations and statistical thermodynamics. Standard enthalpy of formation at 298 K and standard entropy and constant pressure heat capacity at various temperatures, i.e., 298-6000 K, were calculated for 162 hydrogenated silicon clusters using G3//B3LYP. The hydrogenated silicon clusters contained ten to twenty fused Si-Si bonds, i.e., bonds participating in more than one three- to six-membered ring. The hydrogenated silicon clusters in this study involved different degrees of hydrogenation, i.e., the ratio of hydrogen to silicon atoms varied widely depending on the size of the cluster and/or degree of multifunctionality. A group additivity database composed of atom-centered groups and ring corrections, as well as bond-centered groups, was created to predict thermochemical properties most accurately. For the training set molecules, the average absolute deviation (AAD) comparing the G3//B3LYP values to the values obtained from the revised group additivity database for standard enthalpy of formation and entropy at 298 K and constant pressure heat capacity at 500, 1000, and 1500 K were 3.2%, 1.9%, 0.40%, 0.43%, and 0.53%, respectively. Sensitivity analysis of the revised group additivity parameter database revealed that the group parameters were able to predict the thermochemical properties of molecules that were not used in the training set within an AAD of 3.8% for standard enthalpy of formation at 298 K. PMID:21728331

  14. Multiple Aromaticity and Antiaromaticity in Silicon Clusters

    SciTech Connect

    Zhai, Hua JIN.; Kuznetsov, A E.; Boldyrev, Alexander I.; Wang, Lai S.

    2004-12-10

    A series of silicon clusters four atoms, but with different charge states (Si42+, Si4, Si42-, and NaSi4-), are studied using photoelectron spectroscopy and ab initio calculations. Structure evolution and chemical bonding in this series are interpreted in terms of aromaticity and antiaromaticity, allowing prediction of how structures of how structures of the four-atom silicon cluster change upon addition or reduction of two electrons. It is shown that Si42+ is square planar, analogous to the recently discovered aromatic A142- cluster. Upon addition of two electrons, the neutral Si4 becomes ?-antiaromatic, resulting in a rhombus distortion. Adding two more electrons to Si4 leads to two energetically close structures of Si42-: either a double antiaromatic parallelogram structure or an aromatic system with a butterfly distortion. Because of the electronic instability of the doubly charged Si42-, a stabilizing cation Na+ was used to produce Si42- in the gas phase in the form of Na+ [Si42-], which was characterized experimentally using photoelectron spectroscopy. Multiple antiaromaticity in the parallelogram Na+ [Si42] species is highly unusual in chemistry.

  15. Multiple Aromaticity and Antiaromaticity in Silicon Clusters

    SciTech Connect

    Zhai, Hua JIN.; Kuznetsov, A E.; Boldyrev, Alexander I.; Wang, Lai S.

    2004-12-17

    A series of silicon clusters containing four atoms but with different charge states (Si{sub 4}{sup 2+}, Si{sub 4}, Si{sub 4}{sup 2-}, and NaSi{sub 4}{sup -}) were studied by photoelectron spectroscopy and ab initio calculations. Structure evolution and chemical bonding in this series were interpreted in terms of aromaticity and antiaromaticity, which allowed the prediction of how structures of the four-atom silicon clusters change upon addition or removal of two electrons. It is shown that Si{sub 4}{sup 2+} is square-planar, analogous to the recently discovered aromatic Al{sub 4}{sup 2-} cluster. Upon addition of two electrons, neutral Si{sub 4} becomes {sigma}-antiaromatic and exhibits a rhombus distortion. Adding two more electrons to Si{sub 4} leads to two energetically close structures of Si{sub 4}{sup 2-}: either a double antiaromatic parallelogram structure or an aromatic system with a butterfly distortion. Because of the electronic instability of doubly charged Si{sub 4}{sup 2-}, a stabilizing cation (Na{sup +}) was used to produce Si{sub 4}{sup 2-} in the gas phase in the form of Na{sup +}[Si{sub 4}{sup 2-}], which was characterized experimentally by photoelectron spectroscopy. Multiple antiaromaticity in the parallelogram Na{sup +}[Si{sub 4}{sup 2-}] species is highly unusual.

  16. Quantum chemical study of small palladium clusters

    NASA Astrophysics Data System (ADS)

    Efremenko, Irena; Sheintuch, Moshe

    1998-09-01

    The extended Hückel method with an electrostatic two-body correction has been used to find the structure of small Pd n clusters for n=2-13. Twins formation, with metal-metal bond lengths slightly smaller than those of bulk palladium, was found to be the preferential direction for cluster growth in the absence of external field. In accordance with the experimental results, these close-packed particles show a significant split in the valence d-zone. The energetic gap between HOMO and LUMO narrows from 3.217 to 0.68 eV as the cluster grows from two to 13 atoms. The LUMO has a bonding character toward Pd-Pd bonds, whereas HOMO is antibonding, so one can suggest that both donating and accepting interactions are favorable for strengthening of clusters. Occupation of 5s and 5p orbitals increases during cluster growth, while the net charge on the outer atoms remains very small. The results obtained for two to six atomic clusters are in good agreement with first principle calculations. Very close similarity with Rh cluster growth was observed.

  17. Stability and migration of small copper clusters in amorphous dielectrics

    SciTech Connect

    Guzman, David M.; Onofrio, Nicolas; Strachan, Alejandro

    2015-05-21

    We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent structures to quantify the role of the intrinsic atomic-level variability in the amorphous matrix affect the properties. The predicted formation energy of a Cu ion in the silica matrix is 2.7 ± 2.4 eV, significantly lower the value for crystalline SiO{sub 2}. Interestingly, we find that Cu clusters of any size are energetically favorable as compared to isolated ions; showing that the formation of metallic clusters does not require overcoming a nucleation barrier as is often assumed. We also find a broad distribution of activation energies for Cu migration, from 0.4 to 1.1 eV. This study provides insights into the stability of nanoscale metallic clusters in silica of interest in electrochemical metallization cell memories and optoelectronics.

  18. The structure of small metal clusters

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.; Pettersson, L. G. M.

    1986-01-01

    One metal atom surrounded by its 12 nearest neighbors is considered for both D(3d) (face-centered cubic-like) and D(3h) (hexagonal close-packed-like) geometries. For Al and Be, the neutral cluster and the positive and negative ions are considered for idealized (all bonds equal) and distorted geometries. The D(3d) geometry is found to be the lowest for Be13, while the D(3h) geometry is lower for Al13. This is the reverse of what is expected based upon the bulk metal structures, Be(hcp) and Al(fcc). Al13 is found to have only small distortions, while Be13 shows large distortions for both the D(3d) and D(3h) geometries. The ions have geometries which are similar to those found for the neutral systems. Both all-electron and effective core potential calculations were carried out on the X13 clusters; the agreement is very good.

  19. The dynamics of small excitable ion channel clusters

    NASA Astrophysics Data System (ADS)

    Shuai, J. W.; Jung, P.

    2006-06-01

    Through computational modeling we predict that small sodium ion channel clusters on small patches of membrane can encode electric signals most efficiently at certain magic cluster sizes. We show that this effect can be traced back to algebraic features of small integers and are universal for channels with a simple gating dynamics. We further explore physiologic conditions under which such effects can occur.

  20. Physics and chemistry of small clusters

    SciTech Connect

    Jena, P.; Rao, B.K.; Khanna, S.N.

    1987-01-01

    This book contains papers on physical and chemical phenomena of solid clusters. The papers cover the atomic and electronic structure, dynamics, stability, fragmentation, optical properties, interaction with adsorbates, astrochemistry and van der Waals forces of clusters. (LSP)

  1. Recent advances in small molecule OLED-on-silicon microdisplays

    NASA Astrophysics Data System (ADS)

    Ghosh, Amalkumar P.; Ali, Tariq A.; Khayrullin, Ilyas; Vazan, Fridrich; Prache, Olivier F.; Wacyk, Ihor

    2009-08-01

    High resolution OLED-on-silicon microdisplay technology is unique and challenging since it requires very small subpixel dimensions (~ 2-5 microns). eMagin's OLED microdisplay is based on white top emitter architecture using small molecule organic materials. The devices are fabricated using high Tg materials. The devices are hermetically sealed with vacuum deposited thin film layers. LCD-type color filters are patterned using photolithography methods to generate primary R, G, B colors. Results of recent improvements in the OLED-on-silicon microdisplay technology, with emphasis on efficiencies, lifetimes, grey scale and CIE color coordinates for SVGA and SXGA resolution microdisplays is presented.

  2. Transportation Cluster Volume 3 [Small Power Sources].

    ERIC Educational Resources Information Center

    Pennsylvania State Dept. of Justice, Harrisburg. Bureau of Correction.

    The document is one of seven volumes of instructional materials developed around a cluster of Transportation Industries. Primarily technical in focus, they are designed to be used in a cluster-concept program and to integrate with a regular General Education Development (G.E.D.) program so that students may attain an employable skill level and a…

  3. Statistical fragmentation of small neutral carbon clusters

    SciTech Connect

    Diaz-Tendero, S.; Alcami, M.; Martin, F.; Hervieux, P.-A.

    2005-03-01

    We present a statistical fragmentation study of the C{sub 5}, C{sub 7}, and C{sub 9} carbon clusters using the Metropolis Monte Carlo and Weisskopf methods. We show that inclusion of several isomeric forms as well as rotational effects is essential to reproduce the experimental observations. We have found that, for cluster excitation energies around 10 eV, several fragmentation channels are efficiently populated, but the dominant one always corresponds to C{sub n-3}/C{sub 3}. For high enough excitation energies, we observe first-order phase transitions corresponding to a complete breakup of the cluster.

  4. Structural evolution of small ruthenium cluster anions

    SciTech Connect

    Waldt, Eugen; Hehn, Anna-Sophia; Ahlrichs, Reinhart; Kappes, Manfred M.; Schooss, Detlef

    2015-01-14

    The structures of ruthenium cluster anions have been investigated using a combination of trapped ion electron diffraction and density functional theory computations in the size range from eight to twenty atoms. In this size range, three different structural motifs are found: Ru{sub 8}{sup −}–Ru{sub 12}{sup −} have simple cubic structures, Ru{sub 13}{sup −}–Ru{sub 16}{sup −} form double layered hexagonal structures, and larger clusters form close packed motifs. For Ru{sub 17}{sup −}, we find hexagonal close packed stacking, whereas octahedral structures occur for Ru{sub 18}{sup −}–Ru{sub 20}{sup −}. Our calculations also predict simple cubic structures for the smaller clusters Ru{sub 4}{sup −}–Ru{sub 7}{sup −}, which were not accessible to electron diffraction measurements.

  5. The photoluminescence mechanism of ultra-small gold clusters.

    PubMed

    Wu, Liangliang; Fang, Weihai; Chen, Xuebo

    2016-07-14

    The understanding of the photoluminescence mechanism of ultra-small gold clusters has seriously lagged behind a wealth of experimental syntheses and optical characterization. Multi-configurational quantum chemical calculations disclose that the optical properties of these clusters are predominantly regulated by the number of diamagnetic electrons and the topological features formed by aurophilic interactions. PMID:27306561

  6. Optical properties of silicon clusters deposited on the basal plane of graphite

    NASA Astrophysics Data System (ADS)

    Dinh, L. N.; Chase, L. L.; Balooch, M.; Terminello, L. J.; Tench, R. J.; Wooten, F.

    1994-04-01

    Laser ablation was used to deposit of silicon on highly oriented pyrolytic graphite surfaces in an ultra high-vacuum environment equipped with Auger electron spectroscopy (AES), scanning tunneling microscopy (STM) and luminescence spectroscopy. For deposition of up to several monolayers, post annealing produced silicon clusters, whose size distribution was determined vs annealing time and temperature using STM. Pure silicon clusters ranging from 1 to 10 nm showed no detectable photoluminescence in visible range. Exposure to oxygen at 10(exp -6) Torr and for up to 8 hours showed adsorption on the surface of the clusters without silicon oxide formation and no detectable luminescence. Hydrogen termination of these clusters was accomplished by exposing them to atomic hydrogen beam but did not result in any photoluminescence. Prolonged exposure of these clusters to ambient air, however, resulted in strong photoluminescence spectra with color ranging from red to greenish-blue depending on average cluster size. Auger electron spectra revealed the existence of partially oxidized silicon clusters. This luminescence could be due to either an oxide phase or to changes in electronic structure of the clusters as a result of quantum confinement effect.

  7. Small Clusters of para-HYDROGEN

    NASA Astrophysics Data System (ADS)

    Guardiola, Rafael; Navarro, Jesús

    2008-06-01

    This paper presents a systematic study of clusters formed by parahydrogen molecules, considered as elementary particles. Among the analyzed properties there are the energy and the one-body distribution. The Many-Body method used for the analysis is the well known Diffusion Monte Carlo (DMC) with importance sampling trial functions including two- and three-body Jastrow correlations. Results are presented for the two current interactions known as Buck and Silvera.

  8. Structural properties of small rhodium clusters

    SciTech Connect

    Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  9. Small-scale Conformity of the Virgo Cluster Galaxies

    NASA Astrophysics Data System (ADS)

    Lee, Hye-Ran; Lee, Joon Hyeop; Jeong, Hyunjin; Park, Byeong-Gon

    2016-06-01

    We investigate the small-scale conformity in color between bright galaxies and their faint companions in the Virgo Cluster. Cluster member galaxies are spectroscopically determined using the Extended Virgo Cluster Catalog and the Sloan Digital Sky Survey Data Release 12. We find that the luminosity-weighted mean color of faint galaxies depends on the color of adjacent bright galaxy as well as on the cluster-scale environment (gravitational potential index). From this result for the entire area of the Virgo Cluster, it is not distinguishable whether the small-scale conformity is genuine or if it is artificially produced due to cluster-scale variation of galaxy color. To disentangle this degeneracy, we divide the Virgo Cluster area into three sub-areas so that the cluster-scale environmental dependence is minimized: A1 (central), A2 (intermediate), and A3 (outermost). We find conformity in color between bright galaxies and their faint companions (color–color slope significance S ˜ 2.73σ and correlation coefficient {cc}˜ 0.50) in A2, where the cluster-scale environmental dependence is almost negligible. On the other hand, the conformity is not significant or very marginal (S ˜ 1.75σ and {cc}˜ 0.27) in A1. The conformity is not significant either in A3 (S ˜ 1.59σ and {cc}˜ 0.44), but the sample size is too small in this area. These results are consistent with a scenario in which the small-scale conformity in a cluster is a vestige of infallen groups and these groups lose conformity as they come closer to the cluster center.

  10. Small-scale Conformity of the Virgo Cluster Galaxies

    NASA Astrophysics Data System (ADS)

    Lee, Hye-Ran; Lee, Joon Hyeop; Jeong, Hyunjin; Park, Byeong-Gon

    2016-06-01

    We investigate the small-scale conformity in color between bright galaxies and their faint companions in the Virgo Cluster. Cluster member galaxies are spectroscopically determined using the Extended Virgo Cluster Catalog and the Sloan Digital Sky Survey Data Release 12. We find that the luminosity-weighted mean color of faint galaxies depends on the color of adjacent bright galaxy as well as on the cluster-scale environment (gravitational potential index). From this result for the entire area of the Virgo Cluster, it is not distinguishable whether the small-scale conformity is genuine or if it is artificially produced due to cluster-scale variation of galaxy color. To disentangle this degeneracy, we divide the Virgo Cluster area into three sub-areas so that the cluster-scale environmental dependence is minimized: A1 (central), A2 (intermediate), and A3 (outermost). We find conformity in color between bright galaxies and their faint companions (color–color slope significance S ∼ 2.73σ and correlation coefficient {cc}∼ 0.50) in A2, where the cluster-scale environmental dependence is almost negligible. On the other hand, the conformity is not significant or very marginal (S ∼ 1.75σ and {cc}∼ 0.27) in A1. The conformity is not significant either in A3 (S ∼ 1.59σ and {cc}∼ 0.44), but the sample size is too small in this area. These results are consistent with a scenario in which the small-scale conformity in a cluster is a vestige of infallen groups and these groups lose conformity as they come closer to the cluster center.

  11. Tangling clustering instability for small particles in temperature stratified turbulence

    NASA Astrophysics Data System (ADS)

    Elperin, T.; Kleeorin, N.; Liberman, M.; Rogachevskii, I.

    2013-08-01

    We study tangling clustering instability of inertial particles in a temperature stratified turbulence with small finite correlation time. It is shown that the tangling mechanism in the temperature stratified turbulence strongly increases the degree of compressibility of particle velocity field. This results in the strong decrease of the threshold for the excitation of the tangling clustering instability even for small particles. The tangling clustering instability in the temperature stratified turbulence is essentially different from the inertial clustering instability that occurs in non-stratified isotropic and homogeneous turbulence. While the inertial clustering instability is caused by the centrifugal effect of the turbulent eddies, the mechanism of the tangling clustering instability is related to the temperature fluctuations generated by the tangling of the mean temperature gradient by the velocity fluctuations. Temperature fluctuations produce pressure fluctuations and cause particle accumulations in regions with increased instantaneous pressure. It is shown that the growth rate of the tangling clustering instability is by sqrtRe (ell _0 / L_T)^2 / (3 Ma)^4 times larger than that of the inertial clustering instability, where Re is the Reynolds number, Ma is the Mach number, ℓ0 is the integral turbulence scale, and LT is the characteristic scale of the mean temperature variations. It is found that depending on the parameters of the turbulence and the mean temperature gradient there is a preferential particle size at which the particle clustering due to the tangling clustering instability is more effective. The particle number density inside the cluster after the saturation of this instability can be by several orders of magnitude larger than the mean particle number density. It is also demonstrated that the evaporation of droplets drastically changes the tangling clustering instability, e.g., it increases the instability threshold in the droplet radius. The

  12. Small Si clusters on surfaces of carbon nanotubes

    SciTech Connect

    Meng, Lijun; Zhang, Kaiwang; Stocks, George Malcolm; Zhong, Jianxin

    2006-01-01

    Structures of small Si clusters, Sin, on surfaces of carbon nanotubes have been studied by molecular dynamics simulation. We show that the lowest-energy structures of Sin are three-dimensional clusters rather than thin Si sheets covering the surface of a nanotube. As n increases from 10 to 30, Sin undergoes structural transitions from a tent-like structure (with nanotube surface as its base) to a cage-like structure (without interior atoms) and further to a spherical compact structure (with interior atoms). Our results are different from the structures of small Si clusters found in a free space without Si-nanotube interaction.

  13. Small Dust Cluster Probes within a Dusty Plasma

    NASA Astrophysics Data System (ADS)

    Kong, Jie; Qiao, Ke; Matthews, Lorin; Hyde, Truell

    2014-10-01

    Small-number dust particle clusters are often seen in dusty plasmas. Interestingly, such clusters can often be used as in-situ probes providing plasma diagnostics. The number of dust particles, as well as the cluster size and shape, can be easily controlled employing a glass box placed on the powered lower electrode within a GEC rf reference chamber to provide confinement of the dust. Adjusting the rf power alters the plasma conditions creating structural changes within the cluster. This effect can be used to probe the relationship between the rf power and other plasma parameters of interest. This experiment employs the sloshing and breathing modes of small cluster oscillations to examine the relationship between the system's rf power and the plasma screening length inside the glass box as well as determine the particle charge. Experimental results indicate that both the screening length and the dust charge decrease as the rf power inside the box increases.

  14. Ab initio Monte Carlo investigation of small lithium clusters.

    SciTech Connect

    Srinivas, S.

    1999-06-16

    Structural and thermal properties of small lithium clusters are studied using ab initio-based Monte Carlo simulations. The ab initio scheme uses a Hartree-Fock/density functional treatment of the electronic structure combined with a jump-walking Monte Carlo sampling of nuclear configurations. Structural forms of Li{sub 8} and Li{sub 9}{sup +} clusters are obtained and their thermal properties analyzed in terms of probability distributions of the cluster potential energy, average potential energy and configurational heat capacity all considered as a function of the cluster temperature. Details of the gradual evolution with temperature of the structural forms sampled are examined. Temperatures characterizing the onset of structural changes and isomer coexistence are identified for both clusters.

  15. Ultra-small rhenium clusters supported on graphene

    PubMed Central

    Miramontes, Orlando; Bonafé, Franco; Santiago, Ulises; Larios-Rodriguez, Eduardo; Velázquez-Salazar, Jesús J.; Mariscal, Marcelo M.; Yacaman, Miguel José

    2015-01-01

    The adsorption of very small rhenium clusters (2 – 13 atoms) supported on graphene was studied with high annular dark field - scanning transmission electron microscopy (HAADF-STEM). The atomic structure of the clusters was fully resolved with the aid of density functional calculations and STEM simulations. It was found that octahedral and tetrahedral structures work as seeds to obtain more complex morphologies. Finally, a detailed analysis of the electronic structure suggested that a higher catalytic effect can be expected in Re clusters when adsorbed on graphene than in isolated ones. PMID:25721176

  16. Reactions of silicon atoms and small clusters with CO: Experimental and theoretical characterization of Si{sub n}CO (n=1-5), Si{sub 2}(CO){sub 2}, c-Si{sub 2}({mu}-O)({mu}-CSi), and c-Si{sub 2}({mu}-O)({mu}-CCO) in solid argon

    SciTech Connect

    Zhou Mingfei; Jiang Ling; Xu Qiang

    2004-12-01

    Reactions of silicon atoms and small clusters with carbon monoxide molecules in solid argon have been studied using matrix isolation infrared absorption spectroscopy. In addition to the previously reported SiCO monocarbonyl, Si{sub 2}(CO){sub 2} and Si{sub n}CO (n=2-5) carbonyl molecules were formed spontaneously on annealing and were characterized on the basis of isotopic substitution and theoretical calculations. It was found that Si{sub 2}CO, Si{sub 3}CO, and Si{sub 5}CO are bridge-bonded carbonyl compounds, whereas Si{sub 4}CO is a terminal-bonded carbonyl molecule. The Si{sub 2}(CO){sub 2} and Si{sub 3}CO molecules photochemically rearranged to the more stable c-Si{sub 2}({mu}-O)({mu}-CCO) and c-Si{sub 2}({mu}-O) ({mu}-CSi) isomers where Si{sub 2} is inserted into the CO triple bond.

  17. Variation in optical-absorption edge in SiN{sub x} layers with silicon clusters

    SciTech Connect

    Efremov, M. D. Volodin, V. A.; Marin, D. V.; Arzhannikova, S. A.; Kamaev, G. N.; Kochubei, S. A.; Popov, A. A.

    2008-02-15

    Using optical methods, data on optical constants are obtained for silicon nitride films synthesized by plasma-chemical vapor deposition (PCVD). Models for calculating the permittivity in the model of inhomogeneous phase mixture of silicon and silicon nitride are considered. It is found that the optical-absorption edge (E{sub g}) and the photoluminescence peak shift to longer wavelengths with increasing nitrogen atomic fraction x in sin{sub x} films. When x approaches the value 4/3 characteristic for stoichiometric silicon nitride Si{sub 3}N{sub 4}, a nonlinear sharp increase in E{sub g} is observed. Using Raman scattering, Si-Si bonds are revealed, which confirms the direct formation of silicon clusters during the film deposition. The relation between the composition of nonstoichiometric silicon nitride films, values of permittivity, and the optical-band width is established for light transmission.

  18. Effect of the Viscosity of Silicone Oil on the Aggregation Behavior of C:F Clusters on a Silicone Oil Liquid Substrate

    NASA Astrophysics Data System (ADS)

    Deng, Yan-Hong; Ye, Chao; Yuan, Yuan; Liu, Hui-Min; Cui, Jin

    2011-04-01

    We investigate the effect of silicone oil viscosity on the aggregation behavior of C:F clusters deposited on silicone oil liquid substrates with viscous coefficients of 100, 350 and 500mm2/s by C4F8 dual-frequency capacitively coupled plasma. The aggregated C:F clusters all exhibit a branch-like fractal structure. However, the fractal dimension decreases from 1.67 to 1.45 with the silicone oil viscous coefficient increasing from 100mm2/s to 500 mm2/s. Owing to the fractal dimension of 1.67 and 1.45, corresponding to the diffusion-limited-aggregation (DLA) model and the cluster-cluster-aggregation (CCA) model respectively, the results show that the increase of silicone oil viscosity can lead to the change of C:F clusters aggregating on a silicone oil liquid substrate from DLA to CCA growth.

  19. Theoretical Study of Electron Scattering By Small Clusters and Adsorbates

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Sheehy, J. A.

    1994-01-01

    Current interest in clusters stems from their role as novel materials as well as a possible extension of cluster results to bulk systems. Experimental investigations on clusters have been carried out using laser spectroscopy, microwave spectroscopy, heavy-particle collisions, as well as electron collisions with earlier experimental work on electron attachment and ionization having been reviewed previously. Recently, Mark and coworkers studied the decay channels of cluster ions following electron impact ionization. Rauth et al. reported the formation of the superhalogen ion SF7(-) and other nonstoichiometric cluster ions in their study of electron attachment to SF6 clusters. Kresin et al. measured the absolute electron-impact depletion cross section of metal clusters Na8, Na(20), and Na(40). They found that the inelastic scattering cross section increased with cluster size and was considerably greater than the hard sphere collision cross sections. They hypothesized that electron attachment and collision-induced fragmentation were the dominant physical processes responsible for this effect. For the two smaller clusters, they also found a sharp increase in the cross section near threshold. Most theoretical studies of clusters have been devoted to their electronic structures, vibrational relaxation, and predissociation while investigations of electron scattering from clusters has been lacking. In view of this, we recently undertook an ab initio study of electron scattering from small Be clusters and BeCO. Beryllium was chosen because it is readily amenable to ab t'nitio calculations. Moreover, the electronic structure of Be clusters has been studied extensively, showing that the Be-Be bond is relatively weak in comparison with a normal chemical bond. Our investigation focuses on how the cross sections change with cluster size and geometry. The range of energy studied, 0.05 - 5.0 eV, is chosen because of the ubiquitous resonance in the low-energy scattering of Be. Hence

  20. Global geometry optimization of silicon clusters described by three empirical potentials

    NASA Astrophysics Data System (ADS)

    Yoo, S.; Zeng, X. C.

    2003-07-01

    The "basic-hopping" global optimization technique developed by Wales and Doye is employed to study the global minima of silicon clusters Sin(3⩽n⩽30) with three empirical potentials: the Stillinger-Weber (SW), the modified Stillinger-Weber (MSW), and the Gong potentials. For the small-sized SW and Gong clusters (3⩽n⩽15), it is found that the global minima obtained based on the basin-hopping method are identical to those reported by using the genetic algorithm [Iwamatsu, J. Chem. Phys. 112, 10976 (2000)], as well as with those by using molecular dynamics and the steepest-descent quench (SDQ) method [Feuston, Kalia, and Vashishta, Phys. Rev. B 37, 6297 (1988)]. However, for the mid-sized SW clusters (16⩽n⩽20), the global minima obtained differ from those based on the SDQ method, e.g., the appearance of the endohedral atom with fivefold coordination starting at n=17, as opposed to n=19. For larger SW clusters (20⩽n⩽30), it is found that the "bulklike" endohedral atom with tetrahedral coordination starts at n=20. In particular, the overall structural features of SW Si21, Si23, Si25, and Si28 are nearly identical to the MSW counterparts. With the SW Si21 as the starting structure, a geometric optimization at the B3LYP/6-31G(d) level of density-functional theory yields an isomer similar to the ground-state- isomer of Si21 reported by Pederson et al. [Phys. Rev. B 54, 2863 (1996)].

  1. Structure and stability of a silicon cluster on sequential doping with carbon atoms

    NASA Astrophysics Data System (ADS)

    AzeezullaNazrulla, Mohammed; Joshi, Krati; Israel, S.; Krishnamurty, Sailaja

    2016-02-01

    SiC is a highly stable material in bulk. On the other hand, alloys of silicon and carbon at nanoscale length are interesting from both technological as well fundamental view point and are being currently synthesized by various experimental groups (Truong et. al., 2015 [26]). In the present work, we identify a well-known silicon cluster viz., Si10 and dope it sequentially with carbon atoms. The evolution of electronic structure (spin state and the structural properties) on doping, the charge redistribution and structural properties are analyzed. It is interesting to note that the ground state SiC clusters prefer to be in the lowest spin state. Further, it is seen that carbon atoms are the electron rich centres while silicon atoms are electron deficient in every SiC alloy cluster. The carbon-carbon bond lengths in alloy clusters are equivalent to those seen in fullerene molecules. Interestingly, the carbon atoms tend to aggregate together with silicon atoms surrounding them by donating the charge. As a consequence, very few Si-Si bonds are noted with increasing concentrations of C atoms in a SiC alloy. Physical and chemical stability of doped clusters is studied by carrying out finite temperature behaviour and adsorbing O2 molecule on Si9C and Si8C2 clusters, respectively.

  2. Distribution and Chemical State of Cu-rich Clusters in Silicon: Preprint

    SciTech Connect

    Buonassisi, T.; Marcus, M. A.; Istratov, A. A.; Heuer, M.; Ciszek, T. F.; Lai, B.; Cai, Z.; Weber, E. R.

    2004-08-01

    the chemical state and distribution of Cu-rich clusters were determined in four different silicon-based materials with varying contamination pathways and degrees of oxygen concentration, including as-grown multicrystalline silicon. In all four samples, Cu3Si was the only chemical state observed. Cu3Si clusters were observed at structural defects within all four materials; XBIC measurements revealed that the presence of Cu3Si corresponds to increased recombination activity. Oxidized Cu compounds are not likely to form in silicon. The +1 eV edge shift in the -XAS absorption spectrum of Cu3Si relative to Cu metal is believed to be an indication of a degree of covalent bonding between Cu atoms and their silicon neighbors.

  3. Sputtered metal and silicon cluster ions: collision-induced fragmentation and neutralization

    NASA Astrophysics Data System (ADS)

    Begemann, W.; Hector, R.; Liu, Y. Y.; Tiggesbäumker, J.; Meiwes-Broer, K. H.; Lutz, H. O.

    1989-03-01

    Mass separated metal and silicon cluster ion beams M{/n +, -} are produced by sputtering and undergo fragmenting and/or neutralizing collisions at different kinetic energies (100 1800 eV) in Ar and SF6. Fragment patterns induced by rare gas collisions open a way to determine ionization potentials and electron affinities of clusters. These values are compared to known experimental and theoretical data. For negatively charged clusters the absorption in gas targets is mainly due to neutralization, the cross sections varying with cluster material, number of atoms and collision partner from 10 Å2 to about 50 Å2.

  4. Photoionization dynamics of glycine adsorbed on a silicon cluster: ''On-the-fly'' simulations

    SciTech Connect

    Shemesh, Dorit; Baer, Roi; Seideman, Tamar; Gerber, R. Benny

    2005-05-08

    Dynamics of glycine chemisorbed on the surface of a silicon cluster is studied for a process that involves single-photon ionization, followed by recombination with the electron after a selected time delay. The process is studied by ''on-the-fly'' molecular dynamics simulations, using the semiempirical parametric method number 3 (PM3) potential energy surface. The system is taken to be in the ground state prior to photoionization, and time delays from 5 to 50 fs before the recombination are considered. The time evolution is computed over 10 ps. The main findings are (1) the positive charge after ionization is initially mostly distributed on the silicon cluster. (2) After ionization the major structural changes are on the silicon cluster. These include Si-Si bond breaking and formation and hydrogen transfer between different silicon atoms. (3) The transient ionization event gives rise to dynamical behavior that depends sensitively on the ion state lifetime. Subsequent to 45 fs evolution in the charged state, the glycine molecule starts to rotate on the silicon cluster. Implications of the results to various processes that are induced by transient transition to a charged state are discussed. These include inelastic tunneling in molecular devices, photochemistry on conducting surfaces, and electron-molecule scattering.

  5. Characteristics of multiprocessing MCNP5 on small personal computer clusters

    SciTech Connect

    Robinson, Sean M.; McConn, Ronald J.; Pagh, Richard T.; Schweppe, John E.; Siciliano, Edward R.

    2006-06-05

    The feasibility and efficiency of performing MCNP5 calculations with a small, heterogeneous computing cluster built from Microsoft® Windows™ Personal Computers (PCs) are explored. The performance increases that may be expected with such clusters are estimated. Our results show that the speed increase from additional slave PCs is nearly linear up to 10 processors. Guidance is given as to the specific advantages of changing various parameters present in the system. Implementing load balancing, and reducing the overhead from the MCNP rendezvous mechanism add to heterogeneous cluster efficiency. Hyper-threading technology and matching the total number of slave processes to the total number of logical processors also yield modest speed increases in the range below 7 processors. Because of the ease of acquisition of heterogeneous desktop computers, and the peak in efficiency at the level of a few physical processors, a strong case is made for the use of small clusters as a tool for producing MCNP5 calculations rapidly, and detailed instructions for constructing such clusters are provided.

  6. Monoxides of small terbium clusters: A density functional theory investigation

    SciTech Connect

    Zhang, G. L.; Yuan, H. K. Chen, H.; Kuang, A. L.; Li, Y.; Wang, J. Z.; Chen, J.

    2014-12-28

    To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on Tb{sub n}O (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the O-coordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].

  7. Development of a small-scale computer cluster

    NASA Astrophysics Data System (ADS)

    Wilhelm, Jay; Smith, Justin T.; Smith, James E.

    2008-04-01

    An increase in demand for computing power in academia has necessitated the need for high performance machines. Computing power of a single processor has been steadily increasing, but lags behind the demand for fast simulations. Since a single processor has hard limits to its performance, a cluster of computers can have the ability to multiply the performance of a single computer with the proper software. Cluster computing has therefore become a much sought after technology. Typical desktop computers could be used for cluster computing, but are not intended for constant full speed operation and take up more space than rack mount servers. Specialty computers that are designed to be used in clusters meet high availability and space requirements, but can be costly. A market segment exists where custom built desktop computers can be arranged in a rack mount situation, gaining the space saving of traditional rack mount computers while remaining cost effective. To explore these possibilities, an experiment was performed to develop a computing cluster using desktop components for the purpose of decreasing computation time of advanced simulations. This study indicates that small-scale cluster can be built from off-the-shelf components which multiplies the performance of a single desktop machine, while minimizing occupied space and still remaining cost effective.

  8. Networks of neuroblastoma cells on porous silicon substrates reveal a small world topology.

    PubMed

    Marinaro, Giovanni; La Rocca, Rosanna; Toma, Andrea; Barberio, Marianna; Cancedda, Laura; Di Fabrizio, Enzo; Decuzzi, Paolo; Gentile, Francesco

    2015-02-01

    The human brain is a tightly interweaving network of neural cells where the complexity of the network is given by the large number of its constituents and its architecture. The topological structure of neurons in the brain translates into its increased computational capabilities, low energy consumption, and nondeterministic functions, which differentiate human behavior from artificial computational schemes. In this manuscript, we fabricated porous silicon chips with a small pore size ranging from 8 to 75 nm and large fractal dimensions up to Df ∼ 2.8. In culturing neuroblastoma N2A cells on the described substrates, we found that those cells adhere more firmly to and proliferate on the porous surfaces compared to the conventional nominally flat silicon substrates, which were used as controls. More importantly, we observed that N2A cells on the porous substrates create highly clustered, small world topology patterns. We conjecture that neurons with a similar architecture may elaborate information more efficiently than in random or regular grids. Moreover, we hypothesize that systems of neurons on nano-scale geometry evolve in time to form networks in which the propagation of information is maximized. PMID:25515929

  9. Thermodynamic and morphological analysis of large silicon self-interstitial clusters using atomistic simulations

    SciTech Connect

    Chuang, Claire Y.; Sinno, Talid; Sattler, Andreas

    2015-04-07

    We study computationally the formation of thermodynamics and morphology of silicon self-interstitial clusters using a suite of methods driven by a recent parameterization of the Tersoff empirical potential. Formation free energies and cluster capture zones are computed across a wide range of cluster sizes (2 < N{sub i} < 150) and temperatures (0.65 < T/T{sub m} < 1). Self-interstitial clusters above a critical size (N{sub i} ∼ 25) are found to exhibit complex morphological behavior in which clusters can assume either a variety of disordered, three-dimensional configurations, or one of two macroscopically distinct planar configurations. The latter correspond to the well-known Frank and perfect dislocation loops observed experimentally in ion-implanted silicon. The relative importance of the different cluster morphologies is a function of cluster size and temperature and is dictated by a balance between energetic and entropic forces. The competition between these thermodynamic forces produces a sharp transition between the three-dimensional and planar configurations, and represents a type of order-disorder transition. By contrast, the smaller state space available to smaller clusters restricts the diversity of possible structures and inhibits this morphological transition.

  10. Processes involved in the formation of silver clusters on silicon surface

    NASA Astrophysics Data System (ADS)

    Bhattacharyya, S. R.; Chini, T. K.; Datta, D.; Hippler, R.; Shyjumon, I.; Smirnov, B. M.

    2008-12-01

    We analyze scanning electron microscopy measurements for structures formed in the deposition of solid silver clusters onto a silicon(100) substrate and consider theoretical models of cluster evolution onto a surface as a result of diffusion and formation of aggregates of merged clusters. Scanning electron microscopy (SEM) data are presented in addition to energy dispersive X-ray spectrometry (EDX) measurements of the these films. Solid silver clusters are produced by a DC magnetron sputtering source with a quadrupole filter for selection of cluster sizes (4.1 and 5.6 nm or 1900 and 5000 atoms per cluster in this experiment); the energy of cluster deposition is 0.7 eV/atom. Rapid thermal annealing of the grown films allows analysis of their behavior at high temperatures. The results exhibit formation of cluster aggregates via the diffusion of deposited solid clusters along the surface; an aggregate consists of up to hundreds of individual clusters. This process is essentially described by the diffusion-limited aggregation (DLA) model, and thus a grown porous film consists of cluster aggregates joined by bridges. Subsequent annealing of this film leads to its melting at temperatures lower than to the melting point of bulk silver. Analysis of evaporation of this film at higher temperatures gives a binding energy in bulk silver of ɛ0= (2.74 ± 0.03) eV/atom.

  11. Raman Vibrational Shifts of Small Clusters of Hydrogen Isotopologues.

    PubMed

    Schmidt, Matthew; Fernández, José M; Faruk, Nabil; Nooijen, Marcel; Le Roy, Robert J; Morilla, Juan H; Tejeda, Guzmán; Montero, Salvador; Roy, Pierre-Nicholas

    2015-12-17

    Raman vibrational shifts of small parahydrogen (pH2), orthodeuterium (oD2), and paratritium (pT2) clusters with respect to the free molecules are calculated by combining a first order perturbation theory approach with Langevin equation Path Integral Ground State (LePIGS) simulations [ J. Phys. Chem. A 2013 , 117 , 7461 ]. Our theoretical predictions are compared to existing cryogenic free jet expansion results for pure (pH2)N clusters [ Phys. Rev. Lett. 2004 , 92 , 223401 ] and to new measurements for (oD2)N clusters reported here. This method has been successfully used before to predict the Raman vibrational shifts of (pH2)N clusters [ J. Chem. Phys. 2014 , 141 , 014310 ]. The 6-D interaction potential of Hinde [ J. Chem. Phys. 2008 , 128 , 154308 ] is reduced to 1-D using the Adiabatic Hindered Rotor approximation to yield effective pair potentials for both molecules being in the ground vibrational state, and for one of them carrying one quantum of vibrational excitation. These reduced 1-D potentials are fitted to a Morse Long Range analytic form for later convenience. Good agreement between experiment and theory is found for the smaller clusters, but significant deviations remain for the larger ones. PMID:26517305

  12. On the performance limiting behavior of defect clusters in commercial silicon solar cells

    SciTech Connect

    Sopori, B.L.; Chen, W.; Jones, K.; Gee, J.

    1998-09-01

    The authors report the observation of defect clusters in high-quality, commercial silicon solar cell substrates. The nature of the defect clusters, their mechanism of formation, and precipitation of metallic impurities at the defect clusters are discussed. This defect configuration influences the device performance in a unique way--by primarily degrading the voltage-related parameters. Network modeling is used to show that, in an N/P junction device, these regions act as shunts that dissipate power generated within the cell.

  13. Ionization Thresholds of Small Carbon Clusters: Tunable VUVExperiments and Theory

    SciTech Connect

    Belau, Leonid; Wheeler, Steven E.; Ticknor, Brian W.; Ahmed,Musahid; Leone, Stephen R.; Allen, Wesley D.; Schaefer III, Henry F.; Duncan, Michael A.

    2007-07-31

    Small carbon clusters (Cn, n = 2-15) are produced in amolecular beam by pulsed laser vaporization and studied with vacuumultraviolet (VUV) photoionization mass spectrometry. The required VUVradiation in the 8-12 eV range is provided by the Advanced Light Source(ALS) at the Lawrence Berkeley National Laboratory. Mass spectra atvarious ionization energies reveal the qualitative relative abundances ofthe neutral carbon clusters produced. By far the most abundant species isC3. Using the tunability of the ALS, ionization threshold spectra arerecorded for the clusters up to 15 atoms in size. The ionizationthresholds are compared to those measured previously with charge-transferbracketing methods. To interpret the ionization thresholds for differentcluster sizes, new ab initio calculations are carried out on the clustersfor n = 4-10. Geometric structures are optimized at the CCSD(T) levelwith cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations areapplied to both neutral and cation species to determine adiabatic andvertical ionization potentials. The comparison of computed and measuredionization potentials makes it possible to investigate the isomericstructures of the neutral clusters produced in this experiment. Themeasurements are inconclusive for the n = 4-6 species because ofunquenched excited electronic states. However, the data provide evidencefor the prominence of linear structures for the n = 7, 9, 11, 13 speciesand the presence of cyclic C10.

  14. Chemical shifts of small heterogeneous Ar/Xe clusters

    SciTech Connect

    Lindblad, A.; Rander, T.; Bradeanu, I.; Oehrwall, G.; Bjoerneholm, O.; Mucke, M.; Ulrich, V.; Lischke, T.; Hergenhahn, U.

    2011-03-15

    Heterogeneous rare-gas clusters produced by a coexpansion of an argon/xenon mixture have been studied using synchrotron-radiation-based photoelectron spectroscopy. Both valence and Xe 4d{sub 5/2} core-level photoelectron spectra were recorded for three different concentrations of the primary argon/xenon mixture and, for those mixtures, spectra were recorded at several different stagnation conditions. The studied size regime of the mixed clusters ranges from large, similar to those studied in an earlier paper [Phys. Rev. A 69, 031210(R) (2004)], to very small--as reflected in the cluster line shapes and chemical shifts. The chemical shifts obtained from a curve fitting procedure similar to that used in our earlier paper are discussed in terms of the mixed cluster structure which can be expected from equilibrium considerations and the Lennard-Jones parameters of the constituent atoms. Molecular dynamics simulations of the vertical polarization shifts allow more specific assignments of ''on-top'' sites and interfacial sites.

  15. Auger parameter and Wagner plot studies of small copper clusters

    NASA Astrophysics Data System (ADS)

    Moretti, Giuliano; Palma, Amedeo; Paparazzo, Ernesto; Satta, Mauro

    2016-04-01

    We discuss application of the Auger parameter and Wagner plot concepts to the study of small copper clusters deposited on various supports such as C(graphite), SiO2 and Al2O3. We demonstrate that the cluster size and the electronic properties of the support influence the shifts of both the binding energy of the Cu 2p3/2 transition and the kinetic energy of the Cu L3M45M45; 1G Auger transition. We find that the Cu L3M45M45; 1G-2p3/2 Auger parameter and Wagner plot allow one to single out and measure both initial- and final-state effects with a detail which is superior to that achieved in photoemission studies.

  16. Hollow Polyhedral Structures in Small Gold Sulfide Clusters

    SciTech Connect

    Pei, Dr. Yong; Shao, Nan; Li, Prof. Hui; Jiang, Deen; Zeng, X.C.

    2011-01-01

    Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (Au{sub m}S{sub n}{sup -}). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable Au{sub m}S{sub n}{sup -} species such as Au{sub 6}S{sub 4}{sup -}, Au{sub 9}S{sub 5}{sup -}, Au{sub 9}S{sub 6}{sup -}, Au{sub 10}S{sub 6}{sup -}, Au{sub 11}S{sub 6}{sup -}, Au{sub 12}S{sub 8}{sup -}, and Au{sub 13}S{sub 8}{sup -} detected in the recent ion mobility mass spectrometry experiment of Au{sub 25}(SCH{sub 2}CH{sub 2}Ph){sub 18} (Angel et al. ACS Nano2010, 4, 4691) are found to possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique 'edge-to-face' growth mechanism is proposed to understand the structural evolution of the small Au{sub m}S{sub n}{sup -} cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized Au{sub m}S{sub m} clusters.

  17. Electronic Principles Governing the Stability and Reactivity of Ligated Metal and Silicon Encapsulated Transition Metal Clusters

    NASA Astrophysics Data System (ADS)

    Abreu, Marissa Baddick

    A thorough understanding of the underlying electronic principles guiding the stability and reactivity of clusters has direct implications for the identification of stable clusters for incorporation into clusters-assembled materials with tunable properties. This work explores the electronic principles governing the stability and reactivity of two types of clusters: ligated metal clusters and silicon encapsulated transition metal clusters. In the first case, the reactivity of iodine-protected aluminum clusters, Al13Ix - (x=0-4) and Al14Iy- (y=0-5), with the protic species methanol was studied. The symmetrical ground states of Al13Ix- showed no reactivity with methanol but reactivity was achieved in a higher energy isomer of Al 13I2- with iodines on adjacent aluminum atoms -- complementary Lewis acid-base active sites were induced on the opposite side of the cluster capable of breaking the O-H bond in methanol. Al 14Iy- (y=2-5) react with methanol, but only at the ligated adatom site. Reaction of methanol with Al14 - and Al14I- showed that ligation of the adatom was necessary for the reaction to occur there -- revealing the concept of a ligand-activated adatom. In the second case, the study focused heavily on CrSi12, a silicon encapsulated transition metal cluster whose stability and the reason for that stability has been debated heavily in the literature. Calculations of the energetic properties of CrSi n (n=6-16) revealed both CrSi12 and CrSi14 to have enhanced stability relative to other clusters; however CrSi12 lacks all the traditional markers of a magic cluster. Molecular orbital analysis of each of these clusters showed the CNFEG model to be inadequate in describing their stability. Because the 3dz2 orbital of Cr is unfilled in CrSi12, this cluster has only 16 effective valence electrons, meaning that the 18-electron rule is not applicable. The moderate stability of CrSi 12 can be accounted for by the crystal-field splitting of the 3d orbitals, which pushes the

  18. Irradiation-induced defect clustering and amorphization in silicon carbide

    SciTech Connect

    Weber, William J.; Gao, Fei

    2010-12-01

    Previous computer simulations of multiple 10 keV Si cascades in 3C-SiC demonstrated that many damage-state properties exhibit relatively smooth, but noticeably different, dose dependencies. Recent analysis of these archived damage-state properties reveals more complex relationships between system energy, swelling, energy per defect, relative disorder, elastic modulus and elastic constant, C11. These relationships provide evidence for the onset of defect clustering and amorphization processes, both of which appear to be driven by local energy and elastic instabilities from the accumulation of defects. The results provide guidance on experimental approaches to reveal the onset of these processes.

  19. Resonant mixing of optical orbital and spin angular momentum by using chiral silicon nanosphere clusters.

    PubMed

    Al-Jarro, Ahmed; Biris, Claudiu G; Panoiu, Nicolae C

    2016-04-01

    We present an in-depth analysis of the resonant intermixing between optical orbital and spin angular momentum of Laguerre-Gaussian (LG) beams, mediated by chiral clusters made of silicon nanospheres. In particular, we establish a relationship between the spin and orbital quantum numbers characterizing the LG beam and the order q of the rotation symmetry group q of the cluster of nanospheres for which resonantly enhanced coupling between the two components of the optical angular momentum is observed. Thus, similar to the case of diffraction grating-mediated transfer of linear momentum between optical beams, we demonstrate that clusters of nanospheres that are invariant to specific rotation transformations can efficiently transfer optical angular momentum between LG beams with different quantum numbers. We also discuss the conditions in which the resonant interaction between LG beams and a chiral cluster of nanospheres leads to the generation of superchiral light. PMID:27136989

  20. Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

    NASA Astrophysics Data System (ADS)

    Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

    2014-06-01

    All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

  1. Robustness of cluster synchronous patterns in small-world networks with inter-cluster co-competition balance

    SciTech Connect

    Zhang, Jianbao; Ma, Zhongjun; Chen, Guanrong

    2014-06-15

    All edges in the classical Watts and Strogatz's small-world network model are unweighted and cooperative (positive). By introducing competitive (negative) inter-cluster edges and assigning edge weights to mimic more realistic networks, this paper develops a modified model which possesses co-competitive weighted couplings and cluster structures while maintaining the common small-world network properties of small average shortest path lengths and large clustering coefficients. Based on theoretical analysis, it is proved that the new model with inter-cluster co-competition balance has an important dynamical property of robust cluster synchronous pattern formation. More precisely, clusters will neither merge nor split regardless of adding or deleting nodes and edges, under the condition of inter-cluster co-competition balance. Numerical simulations demonstrate the robustness of the model against the increase of the coupling strength and several topological variations.

  2. GW and Bethe-Salpeter study of small water clusters

    NASA Astrophysics Data System (ADS)

    Blase, Xavier; Boulanger, Paul; Bruneval, Fabien; Fernandez-Serra, Marivi; Duchemin, Ivan

    2016-01-01

    We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H2O)n water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green's function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G0W0@PBE or G0W0@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G0W0 description of the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G0W0 and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the electron-hole interaction.

  3. Hippocampal cells encode places by forming small anatomical clusters

    PubMed Central

    Nakamura, Nozomu H.; Fukunaga, Masaki; Akama, Keith T.; Soga, Tomoko; Ogawa, Sonoko; Pavlides, Constantine

    2010-01-01

    The hippocampus has been hypothesized to function as a “spatial” or “cognitive” map, however, the functional cellular organization of the spatial map remains a mystery. The majority of electrophysiological studies, thus far, have supported the view of a random-type organization in the hippocampus. However, using immediate early genes (IEGs) as an indicator of neuronal activity, we recently observed a cluster-type organization of hippocampal principal cells, whereby a small number (~4) of nearby cells were activated in animals exposed to a restricted part of an environment. To determine the fine structure of these clusters and to provide a 3D image of active hippocampal cells that encode for different parts of an environment, we established a functional mapping of immediate early genes (IEGs) zif268 and Homer1a, using in situ hybridization and 3D-reconstruction imaging methods. We found that, in animals exposed to the same location twice, there were significantly more double IEG-expressing cells, and the clusters of nearby cells were more “tightly” formed, in comparison to animals exposed to two different locations. We propose that spatial encoding recruits specific cell ensembles in the hippocampus and that with repeated exposure to the same place the ensembles become better organized to more accurately represent the “spatial map”. PMID:20060034

  4. Hippocampal cells encode places by forming small anatomical clusters.

    PubMed

    Nakamura, N H; Fukunaga, M; Akama, K T; Soga, T; Ogawa, S; Pavlides, C

    2010-03-31

    The hippocampus has been hypothesized to function as a "spatial" or "cognitive" map, however, the functional cellular organization of the spatial map remains a mystery. The majority of electrophysiological studies, thus far, have supported the view of a random-type organization in the hippocampus. However, using immediate early genes (IEGs) as an indicator of neuronal activity, we recently observed a cluster-type organization of hippocampal principal cells, whereby a small number ( approximately 4) of nearby cells were activated in rats exposed to a restricted part of an environment. To determine the fine structure of these clusters and to provide a 3D image of active hippocampal cells that encode for different parts of an environment, we established a functional mapping of IEGs zif268 and Homer1a, using in situ hybridization and 3D-reconstruction imaging methods. We found that, in rats exposed to the same location twice, there were significantly more double IEG-expressing cells, and the clusters of nearby cells were more "tightly" formed, in comparison to rats exposed to two different locations. We propose that spatial encoding recruits specific cell ensembles in the hippocampus and that with repeated exposure to the same place the ensembles become better organized to more accurately represent the "spatial map." PMID:20060034

  5. A study of the self-aligned nanometre scale palladium clusters on silicon formation process

    NASA Astrophysics Data System (ADS)

    Gavrilov, S.; Lemeshko, S.; Shevyakov, V.; Roschin, V.

    1999-06-01

    The possibility of the self-aligned formation of Pd/Pd2Si/Si nanostructures on a single-crystal silicon substrate is shown. A porous anodic oxide film of Al was used as a mask which determines the size and shape of the nanostructures. A thin Al film was first deposited on the silicon substrate and then transformed in a nanoporous oxide by the well known anodic treatment procedure in a sulfuric acid and water solution. It is shown by atomic force microscopy that nanoscale Pd clusters with diameters equal to the size of pores in anodic Al remain at the surface of silicon substrate after cathode deposition of Pd into the pores, vacuum thermal annealing and chemical etching of the Al2O3 mask. In addition, we determine the dependencies of the size and shape of the nanoclusters on the mask formation regimes and the Pd deposition conditions.

  6. Isolation and Versatile Derivatization of an Unsaturated Anionic Silicon Cluster (Siliconoid)

    PubMed Central

    Willmes, Philipp; Leszczyńska, Kinga; Heider, Yannic; Abersfelder, Kai; Zimmer, Michael; Huch, Volker

    2016-01-01

    Abstract The characteristic features of bulk silicon surfaces are echoed in the related partially substituted—and thus unsaturated—neutral silicon clusters (siliconoids). The incorporation of siliconoids into more‐extended frameworks is promising owing to their unique electronic features, but further developments in this regard are limited by the notable absence of functionalized siliconoid derivatives until now. Herein we report the isolation and full characterization of the lithium salt of an anionic R5Si6‐siliconoid, thus providing the missing link between silicon‐based Zintl anions and siliconoid clusters. Proof‐of‐principle for the high potential of this species for the efficient transfer of the intact unsaturated R5Si6 moiety is demonstrated by clean reactions with representative electrophiles of Groups 13, 14, and 15. PMID:26800440

  7. Phase Behavior of Thermodynamically Small Clusters of Colloidal Particles

    NASA Astrophysics Data System (ADS)

    Thyagarajan, Raghuram; Maroudas, Dimitrios; Ford, David

    The self-assembly of finite clusters of colloidal particles into crystalline objects is a topic of technological interest, as a route to produce photonic crystals and other metamaterials. Such assembly problems also are fundamentally interesting because they involve thermodynamically small systems, with number of particles between 10 and 1000 that is far below the bulk limit. In contrast to bulk systems, these colloidal assemblies exhibit phase coexistence over a finite range of physical conditions. Here, we report the results of a computational study of phase behavior of small colloidal clusters interacting via the Asakura-Oosawa depletion pair potential. We conducted Monte Carlo simulations for various levels of the osmotic pressure that controls the strength of the interparticle interactions, using potential energy histograms to identify distinct phases. Over a narrow but finite range of the osmotic pressure, we find bimodal distributions in the potential energy space that are indicative of coexistence between fluid-like and crystalline configurations. We also report systematic quantitative comparisons of the phase behavior observed here with results from a Fokker-Planck order-parameter approach.

  8. Irradiation-induced defect clustering and amorphization in silicon carbide

    SciTech Connect

    Weber, William J; Gao, Fei

    2010-01-01

    Previous computer simulations of multiple 10 keV Si cascades in 3C-SiC demonstrated that many damage-state properties exhibit relatively smooth, but noticeably different, dose dependencies. A more recent analysis of these damage-state properties, which includes additional data at low and intermediate doses, reveals more complex relationships between system energy, swelling, energy per defect, relative disorder, elastic modulus and elastic constant, C11. These relationships provide evidence for the onset of both defect clustering and solid-state amorphization, which appear to be driven by local energy and elastic instabilities from the accumulation of defects. The results provide guidance on experimental approaches to reveal the onset of these processes.

  9. Ionization potentials of small lithium clusters (Lin) and hydrogenated lithium clusters (LinH)

    NASA Astrophysics Data System (ADS)

    Wheeler, Steven E.; Schaefer, Henry F.

    2005-05-01

    We present accurate ionization potentials (IPs) for small lithium clusters and hydrogenated lithium clusters (n=1-4), computed using coupled-cluster singles and doubles theory augmented with a perturbative correction for connected triple excitations [CCSD(T)] with the correlation-consistent weighted core-valence quadruple-ζ basis set (cc-pwCVQZ). In some cases the full CCSDT method has been used. Comparison of computed binding energies with experiment for the pure cationic lithium clusters reveals excellent agreement, demonstrating that previous discrepancies between computed and experimentally derived atomization energies for the corresponding neutral clusters are due to the use of an inaccurate experimental IP for Li4. The experimental IP for Li4 falls 0.43eV below our theoretical adiabatic value of 4.74eV, which should be a lower bound to the measured IP. Our recommended zero-point corrected adiabatic IPs for Li, Li2, Li3, Li4, LiH, Li2H, Li3H, and Li4H are 5.39, 5.14, 4.11, 4.74, 7.69, 3.98, 4.69, and 4.05eV, respectively. Zero-point vibrationally corrected CCSD(T) atomization energies per atom for Li2+, Li3+, Li4+, LiH+, Li2H+, Li3H+, and Li4H+ are 0.64, 0.96, 0.90, 0.056, 1.62, 1.40, and 1.40eV, respectively.

  10. Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters

    PubMed Central

    Ding, Li Ping; Zhang, Fang Hui; Zhu, Yong Sheng; Lu, Cheng; Kuang, Xiao Yu; Lv, Jian; Shao, Peng

    2015-01-01

    The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic and cationic Sinμ (n = 20–30, μ = 0, −1 and +1) clusters have been studied using an unbiased CALYPSO structure searching method in conjunction with first-principles calculations. A large number of low-lying isomers are optimized at the B3PW91/6-311 + G* level of theory. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The growth behaviors clearly indicate that a structural transition from the prolate to spherical-like geometries occurs at n = 26 for neutral silicon clusters, n = 27 for anions and n = 25 for cations. These results are in good agreement with the available experimental and theoretical predicted findings. In addition, no significant structural differences are observed between the neutral and cation charged silicon clusters with n = 20–24, both of them favor prolate structures. The HOMO-LUMO gaps and vertical ionization potential patterns indicate that Si22 is the most chemical stable cluster, and its dynamical stability is deeply discussed by the vibrational spectra calculations. PMID:26526519

  11. Small area silicon diffused junction x-ray detectors

    SciTech Connect

    Walton, J.T.; Pehl, R.H.; Larsh, A.E.

    1981-10-01

    The low temperature performance of silicon diffused junction detectors in the measurement of low energy x-rays is reported. The detectors have an area of 0.04 cm/sup 2/ and a thickness of 100 ..mu..m. The spectral resolutions of these detectors were found to be in close agreement with expected values indicating that the defects introduced by the high temperature processing required in the device fabrication were not deleteriously affecting the detection of low energy x-rays. Device performance over a temperature range of 77 to 150/sup 0/K is given. These detectors were designed to detect low energy x-rays in the presence of minimum ionizing electrons. The successful application of silicon diffused junction technology to x-ray detector fabrication may facilitate the development of other novel silicon x-ray detector designs.

  12. Thermal radiation and fragmentation pathways of photo-excited silicon clusters.

    PubMed

    Ferrari, Piero; Janssens, Ewald; Lievens, Peter; Hansen, Klavs

    2015-12-14

    The fragmentation of laser heated silicon clusters was studied by time-of-flight mass spectrometry. For Si(n)(+) (n = 5-19, 21), the lowest energy fragmentation pathways were identified as the metastable decay channel occurring after the primary acceleration of the ions. The radiative cooling of laser excited Si(n)(+) (n = 5-9, 11, and 13) was quantified via its quenching effect on the amount of metastable fragmentation. The quenching varied strongly with cluster size, from no observable amount for Si7(+) to a cooling constant of 3 ⋅ 10(5) s(-1) for Si13(+). In addition, based on the observed fragmentation channels, the ionization energies and the relative binding energies of the clusters were partially ordered, and several ionization energies have been bracketed more precisely. PMID:26671381

  13. Small signal modeling of high electron mobility transistors on silicon and silicon carbide substrate with consideration of substrate loss mechanism

    NASA Astrophysics Data System (ADS)

    Sahoo, A. K.; Subramani, N. K.; Nallatamby, J. C.; Sylvain, L.; Loyez, C.; Quere, R.; Medjdoub, F.

    2016-01-01

    In this paper, we present a comparative study on small-signal modeling of AlN/GaN/AlGaN double hetero-structure high electron mobility transistors (HEMTs) grown on silicon (Si) and silicon carbide (SiC) substrate. The traditional small signal equivalent circuit model is modified to take into account the transmission loss mechanism of coplanar waveguide (CPW) line which cannot be neglected at high frequencies. CPWs and HEMTs-on-AlN/GaN/AlGaN epitaxial layers are fabricated on both the Si and SiC substrates. S-parameter measurements at room temperature are performed over the frequency range from 0.5 GHz to 40 GHz. Transmission loss of CPW lines are modeled with a distributed transmission line (TL) network and an equivalent circuit model is included in the small-signal transistor model topology. Measurements and simulations are compared and found to be in good agreement.

  14. Physical electrostatics of small field emitter arrays/clusters

    NASA Astrophysics Data System (ADS)

    Forbes, Richard G.

    2016-08-01

    This paper aims to improve qualitative understanding of electrostatic influences on apex field enhancement factors (AFEFs) for small field emitter arrays/clusters. Using the "floating sphere at emitter-plate potential" (FSEPP) model, it re-examines the electrostatics and mathematics of three simple systems of identical post-like emitters. For the isolated emitter, various approaches are noted. An adequate approximation is to consider only the effects of sphere charges and (for significantly separated emitters) image charges. For the 2-emitter system, formulas are found for charge-transfer ("charge-blunting") effects and neighbor-field effects, for widely spaced and for "sufficiently closely spaced" emitters. Mutual charge-blunting is always the dominant effect, with a related (negative) fractional AFEF-change δtwo. For sufficiently small emitter spacing c, |δtwo| varies approximately as 1/c; for large spacing, |δtwo| decreases as 1/c3. In a 3-emitter equispaced linear array, differential charge-blunting and differential neighbor-field effects occur, but differential charge-blunting effects are dominant, and cause the "exposed" outer emitters to have higher AFEF (γ0) than the central emitter (γ1). Formulas are found for the exposure ratio Ξ = γ0/γ1, for large and for sufficiently small separations. The FSEPP model for an isolated emitter has accuracy around 30%. Line-charge models (LCMs) are an alternative, but an apparent difficulty with recent LCM implementations is identified. Better descriptions of array electrostatics may involve developing good fitting equations for AFEFs derived from accurate numerical solution of Laplace's equation, perhaps with equation form(s) guided qualitatively by FSEPP-model results. In existing fitting formulas, the AFEF-reduction decreases exponentially as c increases, which is different from the FSEPP-model formulas. This discrepancy needs to be investigated, using systematic Laplace-based simulations and appropriate results

  15. Fourier Transform Vibrational Spectroscopy of Pure Carbon and Silicon-Carbon Clusters.

    NASA Astrophysics Data System (ADS)

    Withey, Paul Andrew

    Fourier transform infrared studies of pure carbon and silicon-carbon clusters produced by vacuum ultraviolet (VUV) photolysis and by the newly developed method of laser evaporation have resulted in the identification of new vibrational information for the C_4, SiC_4 and C_9 clusters. For the first time, the far-infrared bending vibration of C_4 has been observed at a frequency of 172.4 cm^{-1} and confirmed by ^{13}C isotopic data in agreement with predictions of theoretical ab initio calculations for the linear geometry. Along with the earlier observation of the antisymmetric stretching mode at 1543.4 cm^{-1}, the characterization of the infrared active fundamentals of C_4 under the strict linear geometry is now complete. With the exception of C_3, C _4 remains the only pure carbon cluster to be detected in the far-infrared by direct observation. An analysis of the products of the VUV photolysis of a mixture of silane (SiH_4) and 1,3-butadiene rm (C_4H_6) has resulted in the first identification of a vibration of SiC_4 at 2080.1 cm^ {-1} assigned to the nu _1 stretching mode. Prior to this, only rotational transitions for this cluster had been observed. SiC _4 is one of the few molecules to be identified in the circumstellar shell of an evolved carbon star, and the detection of the first vibrational frequency may facilitate its further detection in astronomical sources. A new technique employing laser evaporation of a graphite rod, designed specifically for the detection of the vibrational spectrum of C_9, has resulted in the confirmation of an absorption at 1998.0 cm^{-1} assigned to the nu_6(sigma_{u}) stretching fundamental. Another band at 1601.0 cm^{-1} is tentatively assigned to the nu_7(sigma_ {u}) vibration of the linear C _9 cluster. Laser evaporation has many advantages over high temperature evaporation and it is expected that this method may be beneficial in the observation of vibrational spectra of other molecular species, such as the pure silicon

  16. MODELING THE VERY SMALL SCALE CLUSTERING OF LUMINOUS RED GALAXIES

    SciTech Connect

    Watson, Douglas F.; Berlind, Andreas A.; McBride, Cameron K.; Masjedi, Morad

    2010-01-20

    We model the small-scale clustering of luminous red galaxies (LRGs) in the Sloan Digital Sky Survey. Specifically, we use the halo occupation distribution formalism to model the projected two-point correlation function of LRGs on scales well within the sizes of their host halos (0.016 h {sup -1} Mpc <= r <= 0.42 h {sup -1} Mpc). We start by varying P(N|M), the probability distribution that a dark matter halo of mass M contains N LRGs, and assuming that the radial distribution of satellite LRGs within halos traces the Navarro-Frenk-White (NFW) dark matter density profile. We find that varying P(N|M) alone is not sufficient to match the small-scale data. We next allow the concentration of satellite LRG galaxies to differ from that of dark matter and find that this is also not sufficient. Finally, we relax the assumption of an NFW profile and allow the inner slope of the density profile to vary. We find that this model provides a good fit to the data and the resulting value of the slope is -2.17 +- 0.12. The radial density profile of satellite LRGs within halos is thus not compatible with that of the underlying dark matter, but rather is closer to an isothermal distribution.

  17. Microstructure of amorphous-silicon-based solar cell materials by small-angle x-ray scattering. Annual subcontract report, 6 April 1994--5 April 1995

    SciTech Connect

    Williamson, D.L.

    1995-08-01

    The general objective of this research is to provide detailed microstructural information on the amorphous-silicon-based, thin-film materials under development for improved multijunction solar cells. The experimental technique used is small-angle x-ray scattering (SAXS) providing microstructural data on microvoid fractions, sizes, shapes, and their preferred orientations. Other microstructural features such as alloy segregation, hydrogen-rich clusters and alloy short-range order are probed.

  18. Characterizing the Small Scale Structure in Clusters of Galaxies

    NASA Technical Reports Server (NTRS)

    Forman, William R.

    2001-01-01

    We studied galaxy clusters Abell 119, Abell 754, and Abell 1750, using data from the ASCA and ROSAT satellites. In addition, we completed the paper "Merging Binary Clusters". In this paper we study three prominent bi-modal X-ray clusters: A3528, A1750 and A3395. Since the sub-clusters in these systems have projected separations of 0.93, 1.00 and 0.67 Mpc respectively, we examine their X-ray and optical observations to investigate the dynamics and possible merging of these sub-clusters. Using data taken with ROSAT and ASCA, we analyze the temperature and surface brightness distributions. We also analyze the velocity distributions of the three clusters using new measurements supplemented with previously published data. We examined both the overall cluster properties as well as the two sub-cluster elements in each. These results were then applied to the determination of the overall cluster masses, that demonstrate excellent consistency between the various methods used. While the characteristic parameters of the sub-clusters are typical of isolated objects, our temperature results for the regions between the two sub-clusters clearly confirm the presence of merger activity that is suggested by the surface brightness distributions. These three clusters represent a progression of equal-sized sub-cluster mergers, starting from initial contact to immediately before first core passage.

  19. Growth and properties of silicon heterostructures with buried nanosize Mg2Si clusters

    NASA Astrophysics Data System (ADS)

    Galkin, N. G.; Galkin, K. N.

    2005-06-01

    The technology of solid-phase growth of nanosize islands of magnesium suicide on Si (111) 7x7 with narrow distributions of lateral size and height (60 - 80 and 5 - 7 nanometers, respectively) and density of up to 2x 109 sm-2 is proposed. A 20-50 nm thick Si layer has been grown upon these islands. Basing on the data of AES, EELS, AFM and JR spectroscopy, a conclusion is made that the Mg2Si islands remain in depth of the Si layer. The suggestion is made that sizes, density and crystal structure of the buried magnesium suicide clusters preserves. It is shown, that the system of three as-grown layers of buried clusters has smoother surface than the one layer system. The contribution of the Mg2Si clusters into the dielectric function is observed at the energy 0.8-1.2 eV, it is maximal if the clusters are localized on the silicon surface. It is shown, that with increase of the number of Mg2Si cluster layers their contribution increases into the effective number of electrons per a unit cell and effective dielectric function of the sample.

  20. First principle study of magnetic and electronic properties of single X (X = Al, Si) atom added to small carbon clusters (C n X, n = 2-10)

    NASA Astrophysics Data System (ADS)

    Afshar, M.; Hoseini, S. S.; Sargolzaei, M.

    2016-07-01

    In this paper, the magnetic and electronic properties of single aluminum and silicon atom added to small carbon clusters (C n X; X = Al, Si; n = 2-10) are studied in the framework of generalized-gradient approximation using density functional theory. The calculations were performed for linear, two dimensional and three dimensional clusters based on full-potential local-orbital (FPLO) method. The total energies, HOMO-LUMO energy gap and total magnetic moments of the most stable structures are presented in this work. The calculations show that C n Si clusters have more stability compared to C n Al clusters. In addition, our magnetic calculations were shown that the C n Al isomers are magnetic objects whereas C n Si clusters are nonmagnetic objects.

  1. Neurovascular Modeling: Small-Batch Manufacturing of Silicone Vascular Replicas

    PubMed Central

    Chueh, J.Y.; Wakhloo, A.K.; Gounis, M.J.

    2009-01-01

    BACKGROUND AND PURPOSE Realistic, population based cerebrovascular replicas are required for the development of neuroendovascular devices. The objective of this work was to develop an efficient methodology for manufacturing realistic cerebrovascular replicas. MATERIALS AND METHODS Brain MR angiography data from 20 patients were acquired. The centerline of the vasculature was calculated, and geometric parameters were measured to describe quantitatively the internal carotid artery (ICA) siphon. A representative model was created on the basis of the quantitative measurements. Using this virtual model, we designed a mold with core-shell structure and converted it into a physical object by fused-deposit manufacturing. Vascular replicas were created by injection molding of different silicones. Mechanical properties, including the stiffness and luminal coefficient of friction, were measured. RESULTS The average diameter, length, and curvature of the ICA siphon were 4.15 ± 0.09 mm, 22.60 ± 0.79 mm, and 0.34 ± 0.02 mm-1 (average ± standard error of the mean), respectively. From these image datasets, we created a median virtual model, which was transformed into a physical replica by an efficient batch-manufacturing process. The coefficient of friction of the luminal surface of the replica was reduced by up to 55% by using liquid silicone rubber coatings. The modulus ranged from 0.67 to 1.15 MPa compared with 0.42 MPa from human postmortem studies, depending on the material used to make the replica. CONCLUSIONS Population-representative, smooth, and true-to-scale silicone arterial replicas with uniform wall thickness were successfully built for in vitro neurointerventional device-testing by using a batch-manufacturing process. PMID:19321626

  2. Small scale clustering of late forming dark matter

    NASA Astrophysics Data System (ADS)

    Agarwal, S.; Corasaniti, P.-S.; Das, S.; Rasera, Y.

    2015-09-01

    We perform a study of the nonlinear clustering of matter in the late-forming dark matter (LFDM) scenario in which dark matter results from the transition of a nonminimally coupled scalar field from radiation to collisionless matter. A distinct feature of this model is the presence of a damped oscillatory cutoff in the linear matter power spectrum at small scales. We use a suite of high-resolution N-body simulations to study the imprints of LFDM on the nonlinear matter power spectrum, the halo mass and velocity functions and the halo density profiles. The model largely satisfies high-redshift matter power spectrum constraints from Lyman-α forest measurements, while it predicts suppressed abundance of low-mass halos (˜109- 1010 h-1 M⊙ ) at all redshifts compared to a vanilla Λ CDM model. The analysis of the LFDM halo velocity function shows a better agreement than the Λ CDM prediction with the observed abundance of low-velocity galaxies in the local volume. Halos with mass M ≳1011 h-1 M⊙ show minor departures of the density profiles from Λ CDM expectations, while smaller-mass halos are less dense, consistent with the fact that they form later than their Λ CDM counterparts.

  3. Silicon avalanche photodiode operation and lifetime analysis for small satellites.

    PubMed

    Tan, Yue Chuan; Chandrasekara, Rakhitha; Cheng, Cliff; Ling, Alexander

    2013-07-15

    Silicon avalanche photodiodes (APDs) are sensitive to operating temperature fluctuations and are also susceptible to radiation flux expected in satellite-based quantum experiments. We introduce a low power voltage adjusting mechanism to overcome the effects of in-orbit temperature fluctuations. We also present data on the performance of Si APDs after irradiation (γ-ray and proton beam). Combined with an analysis of expected orbital irradiation, we propose that a Si APD in a 400 km equatorial orbit may operate beyond the lifetime of the satellite. PMID:23938543

  4. Electronic Structure and Geometries of Small Compound Metal Clusters

    SciTech Connect

    1999-04-14

    During the tenure of the DOE grant DE-FG05-87EI145316 we have concentrated on equilibrium geometries, stability, and the electronic structure of transition metal-carbon clusters (met-cars), clusters designed to mimic the chemistry of atoms, and reactivity of homo-nuclear metal clusters and ions with various reactant molecules. It is difficult to describe all the research the authors have accomplished as they have published 38 papers. In this report, they outline briefly the salient features of their work on the following topics: (1) Designer Clusters: Building Blocks for a New Class of Solids; (2) Atomic Structure, Stability, and Electronic Properties of Metallo-Carbohedrenes; (3) Reactivity of Metal Clusters with H{sub 2} and NO; and (4) Anomalous Spectroscopy of Li{sub 4} Clusters.

  5. Effect of particle clustering of silver nanoparticles on ultrathin silicon solar cell

    NASA Astrophysics Data System (ADS)

    Shokeen, Poonam; Jain, Amit; Kapoor, Avinashi; Gupta, Vinay

    2016-07-01

    Particle clustering is a major concern for uniform dispersal of nanoparticles in various deposition procedures. Well separated uniform distribution of metal nanoparticles is essential for effective coupling of surface plasmons. This work experimentally and theoretically, discusses the effect of nanoparticle clustering on the light trapping efficiency of silver nanoparticles. Pulsed laser deposition system has been used for deposition of silver nanoparticles, and substrate heating has been used to promote uniform distribution of nanoparticles. Pre-heated substrate depositions are compared with corresponding post-annealed samples. XRD, FESEM, Photoluminescence and UV-visible spectroscopy have been used to study the variations in their structural and optical properties. Mono-dispersal of silver nanoparticles for pre-heated substrates results in sharper surface plasmon resonance in comparison to post-annealed samples. Mie theory is used to estimate the particle size of the nanoparticles and findings are in accordance with quantitative analysis of FESEM images. Finite-difference time domain technique is used to discuss the effect of particle distribution on an ultrathin film silicon solar cell. Device degradation is observed as a result of clustering of silver nanoparticles. Hence, mono-dispersal of plasmonic nanostructures is important for required results and pre-heated deposition of metal nanoparticles by pulsed laser deposition can effectively solve the problem of particle clustering.

  6. Silicon oxide cluster formation and stability in the laser ablation of SiO targets.

    PubMed

    Jadraque, María; Santos, Magna; Díaz, Luís; Alvarez-Ruiz, Jesús; Martín, Margarita

    2009-10-15

    The formation mechanism and stability of silicon oxide clusters observed in the ablation of SiO targets at 266 nm were investigated by time-of-flight mass spectrometry, laser-induced fluorescence (LIF), and DFT calculations. Neutral and positively charged Si(n)(+/0) and Si(n)O(m)H(0,1)(+) clusters were identified in the plume, but neutral Si(n)O(m) could not be observed. The time distribution of SiO in the plume measured by postionization with an ArF laser (Delta lambda approximately 1 nm, tau approximately 14 ns) and mass spectrometric detection was compared with that obtained by LIF with narrowband dye laser selective excitation of one specific rovibronic transition in SiO. Postionization leads to a multicomponent distribution that extends up to times near 100 micros after ablation, whereas LIF measurements obtain time distributions shorter than 20 micros. DFT calculations of several Si(n)O(m)(0/+) were performed, showing that one photon absorption of the postionization laser makes available low-energy dissociation channels of the neutrals, whereas two photon absorption is required for ionization. DFT calculations were carried out for stoichiometric H-containing clusters Si(n)O(n)H(+) (n = 1-4). For n = 1,2, the optimized geometries involve bonding of hydrogen to one oxygen atom in the clusters; for n = 3 and 4, the structures containing H-Si bonds are more stable. PMID:19810756

  7. Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory.

    PubMed

    Li, Xiaojun; Claes, Pieterjan; Haertelt, Marko; Lievens, Peter; Janssens, Ewald; Fielicke, André

    2016-02-17

    In this work, the structures of cationic SinNb(+) (n = 4-12) clusters are determined using the combination of infrared multiple photon dissociation (IR-MPD) and density functional theory (DFT) calculations. The experimental IR-MPD spectra of the argon complexes of SinNb(+) are assigned by comparison to the calculated IR spectra of low-energy structures of SinNb(+) that are identified using the stochastic 'random kick' algorithm in conjunction with the BP86 GGA functional. It is found that the Nb dopant tends to bind in an apex position of the Sin framework for n = 4-9 and in surface positions with high coordination numbers for n = 10-12. For the larger doped clusters, it is suggested that multiple isomers coexist and contribute to the experimental spectra. The structural evolution of SinNb(+) clusters is similar to V-doped silicon clusters (J. Am. Chem. Soc., 2010, 132, 15589-15602), except for the largest size investigated (n = 12), since V takes an endohedral position in Si12V(+). The interaction with a Nb atom, with its partially unfilled 4d orbitals leads to a significant stability enhancement of the Sin framework as reflected, e.g. by high binding energies and large HOMO-LUMO gaps. PMID:26853772

  8. Properties of small Ar sub N-1 K/+/ ionic clusters

    NASA Technical Reports Server (NTRS)

    Etters, R. D.; Danilowicz, R.; Dugan, J.

    1977-01-01

    A self-consistent formalism is developed that, based upon a many-body potential, dynamically determines the thermodynamic properties of ionic clusters without an a priori designation of the equilibrium structures. Aggregates consisting of a single closed shell K(+) ion and N-1 isoelectronic argon atoms were studied. The clusters form crystallites at low temperatures, and melting transitions and spontaneous dissociations are indicated. The results confirm experimental evidence that shows that ionic clusters become less stable with increasing N. The crystallite structures formed by four different clusters are isosceles triangle, skewed form, octahedron with ion in the middle, and icosahedron with the ion in the middle.

  9. Computer simulation structure and vibrations of small metal cluster on the Cu (111) surface

    SciTech Connect

    Borisova, Svetlana D. Rusina, Galina G.

    2015-10-27

    Vibrational properties of the small tetrahedral cluster of Co on the Cu (111) surface are studied by using tight-binding second moment approximation interatomic interaction potentials. It was shown that interaction of the clusters with substrate leads to arising of frustrated translation and frustrated rotation in-plane polarized vibrational modes localized on the cluster atoms. The Co{sub 4} cluster on the surface the high frequency modes remain strongly localized and mixed with the nearest neighbor atoms vibrations.

  10. Raman spectra of silicon carbide small particles and nanowires

    NASA Astrophysics Data System (ADS)

    Wieligor, Monika; Wang, Yuejian; Zerda, T. W.

    2005-04-01

    Two manufacturing protocols of silicon carbide (SiC) nanowires are discussed. The Raman spectra of produced SiC nanowires are compared with spectra of SiC powders of various grain sizes. The temperature and pressure dependence of the Raman spectra for powders is similar to that of bulk crystals, but is different for nanowires. Frequency shifts, band broadenings and the presence of shoulders are discussed in terms of crystal size, character of defects and their population. The concentration of defects in synthesized nanowires depends on the sintering method. Raman intensity enhancement of the LO phonon was observed when the wavelength of the excitation laser was changed from 780 to 514 nm.

  11. Direct observation of small cluster mobility and ripening

    NASA Technical Reports Server (NTRS)

    Heinemann, K.; Poppa, H.

    1976-01-01

    Direct evidence is reported for the simultaneous occurrence of Ostwald ripening and short-distance cluster mobility during annealing of discontinuous metal films on clean amorphous substrates. The annealing characteristics of very thin particulate deposits of silver on amorphized clean surfaces of single-crystalline thin graphite substrates have been studied by in situ transmission electron microscopy (TEM) under controlled environmental conditions in the temperature range from 25 to 450 C. It was possible to monitor all stages of the experiments by TEM observation of the same specimen area. Slow Ostwald ripening was found to occur over the entire temperature range, but the overriding surface transport mechanism was short-distance cluster mobility. This was concluded from in situ observations of individual particles during annealing and from measurements of cluster size distributions, cluster number densities, area coverages, and mean cluster diameters.

  12. Vibration-rotation-tunneling dynamics in small water clusters

    SciTech Connect

    Pugliano, N.

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

  13. Vibration-rotation-tunneling dynamics in small water clusters

    SciTech Connect

    Pugliano, N.

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm{sup {minus}1} intermolecular vibration of the water dimer-d{sub 4}. Each of the VRT subbands originate from K{sub a}{double_prime}=0 and terminate in either K{sub a}{prime}=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A{prime} rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K{sub a}{prime} quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a{prime} symmetry, and the vibration is assigned as the {nu}{sub 12} acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D{sub 2}O-DOH isotopomer.

  14. Negatively charged subnanometer-sized silicon clusters and their reversible migration into AFI zeolite pores studied with X-ray photoelectron spectroscopy and ultraviolet photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Choo, Cheow-keong; Sakamoto, Takashi; Tanaka, Katsumi; Nakata, Ryouhei; Asakawa, Tetsuo

    1999-02-01

    Subnanometer sized silicon clusters were deposited on AFI zeolite (AlPO 4-5: one-dimensional channel diameter <0.73 nm) by pulsed laser ablation of silicon wafer. Their electronic structures were elucidated in situ by X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS). Core level Si 2p spectra were analyzed into five components, Si(I) to Si(V). Si(I) and Si(II) species selectively increased with a constant ratio during pulsed laser silicon ablation. Their binding energies (BEs) were below 99.5 eV implying negatively charged states. Charge transfer occurred between silicon clusters and framework oxygen and phosphor ions. It was interpreted that the stability of negative charge is due to large electron affinity of silicon clusters. The intensity of XPS signals decreased as a function of time and at the same time the channels were blocked. These results were interpreted due to migration of silicon clusters into zeolite pores. The estimated activation energy (57 kJ/mol) suggests that rate-determining step of the migration is reflected by a weak adsorbed state of silicon clusters similar to physisorbed state. The silicon clusters were partially oxidized at 573 K, which was interpreted as a driving force of backward migration from zeolite pores to the external surface. The composition of silicon cluster was discussed based on homogeneous dispersion of single species.

  15. Theoretical studies of the electronic structure of small metal clusters

    NASA Technical Reports Server (NTRS)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  16. Nano Vacancy Clusters and Trap Limited Diffusion of Si Interstitials in Silicon

    SciTech Connect

    Prof. Wei-Kan Chu

    2010-05-05

    The objective of this project is to develop a method to characterize nano vacancy clusters and the dynamics of their formation in ion-irradiated silicon. It will impact (1) semiconductor device processing involving ion implantation, and (2) device design concerning irradiation hardness in harsh environments. It also aims to enhance minority participation in research and curricula on emerging materials and ion beam science. Vacancy defects are of scientific and technological importance since they are ubiquitous when the host materials are exposed to particle irradiation. Studies on vacancy clustering in the past decades were mainly theoretical and the approach heavily relied on the total-energy calculation methods. The lack of experimental data is mainly due to the formidable task in measuring the cluster size and density using modern metrological techniques, including transmission electron microscopy and positron annihilation spectroscopy. To surmount these challenges, we proposed a novel approach to tackle the metrological problems on the nano vacancy clusters, especially in determining densities and sizes of the nano vacancies based on the premise that the vacancy-clusters act as diffusion-trapping centers. For a silicon substrate containing vacancyclusters, the diffusion of interstitials (from the surface) can be classified into three phases: (1) an ultrafast phase-I in which the trapping centers have little effect on the diffusion of interstitials; (2) a prolonged phase-II in which the loss rate of interstitials by trapping balances the influx of interstitials from the surface; and (3) a phase-III diffusion in which surface influx of interstitials depletes the trapping centers and interstitials consequently propagate deeper into the bulk. By measuring diffusion profiles of Si interstitials as a function of diffusion time, void sizes and void densities can be obtained through fitting. Experimentally, our approach to characterize voids is realized through three

  17. IDENTIFICATION OF A NEW RELATIVELY OLD STAR CLUSTER IN THE SMALL MAGELLANIC CLOUD

    SciTech Connect

    Piatti, Andres E.

    2012-09-10

    We present results on the age and metallicity estimates of the astonishingly unstudied Small Magellanic Cloud (SMC) cluster (ESO 51-SC09), from CCD BVI photometry obtained at the ESO NTT with the EMMI attached. ESO 51-SC09 turns out to be a relatively small cluster (FWHM = 10 {+-} 1 pc) located {approx}4 Degree-Sign northward from the galaxy center. We report for the first time a mean cluster age of 7.0 {+-} 1.3 Gyr and a mean cluster metallicity of [Fe/H] = -1.00 {+-} 0.15 dex, concluding that ESO 51-SC09 belongs to the group of the oldest SMC clusters. We found that the cluster is projected onto an older (age {approx}10-13 Gyr) and more metal-poor ([Fe/H] = -1.3 {+-} 0.2 dex) dominant field stellar population, so that the cluster could have reached its current location because of its orbital motion.

  18. Electronic and magnetic properties of small rhodium clusters

    SciTech Connect

    Soon, Yee Yeen; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    We report a theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

  19. Measurement of small angle based on a (1 0 0) silicon wafer and heterodyne interferometer

    NASA Astrophysics Data System (ADS)

    Hsieh, Meng-Chang; Lin, Jiun-You; Chen, Yu-Fong; Chang, Chia-Ou

    2016-06-01

    In this paper, a new optical material application and a heterodyne interferometer are proposed for measuring small angles. In the proposed interferometer, the optical material is a (1 0 0) silicon wafer applied to compose a new architecture of small angle sensor. The small angle measurement used the phase difference which is dependent on the incident angle at the silicon wafer surface to deduce the angular variation. The proposed architecture is simple and uses the common path method to compare test and reference signals; thus, small angles can be easily and accurately measured by estimating the phase difference. The experimental results demonstrate the feasibility of this method. The angular resolution and sensitivity levels superior to 7 × 10-5° (1.3 × 10-6 rad) and 150 (deg/deg), respectively, were attainable in a dynamic range of 0.45°.

  20. Nonlinear effects in infrared action spectroscopy of silicon and vanadium oxide clusters: experiment and kinetic modeling.

    PubMed

    Calvo, Florent; Li, Yejun; Kiawi, Denis M; Bakker, Joost M; Parneix, Pascal; Janssens, Ewald

    2015-10-21

    For structural assignment of gas phase compounds, infrared action spectra are usually compared to computed linear absorption spectra. However, action spectroscopy is highly nonlinear owing to the necessary transfer of the excitation energy and its subsequent redistribution leading to statistical ionization or dissociation. Here, we examine by joint experiment and dedicated modeling how such nonlinear effects affect the spectroscopic features in the case of selected inorganic clusters. Vibrational spectra of neutral silicon clusters are recorded by tunable IR-UV two-color ionization while IR spectra for cationic vanadium oxide clusters are obtained by IR multiphoton absorption followed by dissociation of the bare cluster or of its complex with Xe. Our kinetic modeling accounts for vibrational anharmonicities, for the laser interaction through photon absorption and stimulated emission rates, as well as for the relevant ionization or dissociation rates, all based on input parameters from quantum chemical calculations. Comparison of the measured and calculated spectra indicates an overall agreement as far as trends are concerned, except for the photodissociation of the V3O7(+)-Xe messenger complex, for which anharmonicities are too large and poorly captured by the perturbative anharmonic model. In all systems studied, nonlinear effects are essentially manifested by variations in the intensities as well as spectral broadenings. Differences in some band positions originate from inaccuracies of the quantum chemical data rather than specific nonlinear effects. The simulations further yield information on the average number of photons absorbed, which is otherwise unaccessible information: several to several tens of photons need to be absorbed to observe a band through dissociation, while three to five photons can be sufficient for detection of a band via IR-UV ionization. PMID:26208251

  1. Hydrogen reverses the clustering tendency of carbon in amorphous silicon oxycarbide.

    PubMed

    Ding, Hepeng; Demkowicz, Michael J

    2015-01-01

    Amorphous silicon oxycarbide (SiOC) is of great technological interest. However, its atomic-level structure is not well understood. Using density functional theory calculations, we show that the clustering tendency of C atoms in SiOC is extremely sensitive to hydrogen (H): without H, the C-C interaction is attractive, leading to enrichment of aggregated SiC4 tetrahedral units; with hydrogen, the C-C interaction is repulsive, leading to enrichment of randomly distributed SiCO3 tetrahedral units. Our results suggest that conflicting experimental characterizations of C distributions may be due to differing amounts of H present in the samples investigated. Our work also opens a path for tailoring the properties of SiOC by using the total H content to control the C distribution. PMID:26269200

  2. The microstructure of dislocation clusters in industrial directionally solidified multicrystalline silicon

    SciTech Connect

    Kivambe, Maulid M.; Stokkan, Gaute; Ervik, Torunn; Lohne, Otto; Ryningen, Birgit

    2011-09-15

    The microstructure of commonly occurring dislocation patterns in industrial directionally solidified multicrystalline silicon has been systematically studied by light microscopy, electron backscatter diffraction, and transmission electron microscopy. The work has been focused on dislocation clusters on wafers near the top of cast blocks. In near {l_brace}111{r_brace} grain surface, dislocation arrays parallel to {l_brace}110{r_brace} plane traces are lying in parallel rows of {l_brace}111{r_brace} planes inclined to the surface, in mainly <112>30 deg. orientation. The dislocation configuration suggests that the microstructure may result from a recovery process. The dislocations formed during crystal growth and cooling have undergone transformations at high temperature in order to achieve low energy configurations for minimization of dislocation and crystal energy.

  3. Percolation with excluded small clusters and Coulomb blockade in a granular system

    NASA Astrophysics Data System (ADS)

    Ioselevich, A. S.; Lyubshin, D. S.

    2010-01-01

    We consider dc-conductivity σ of a mixture of small conducting and insulating grains slightly below the percolation threshold, where finite clusters of conducting grains are characterized by a wide spectrum of sizes. The charge transport is controlled by tunneling of carriers between neighboring conducting clusters via short “links“ consisting of one insulating grain. Upon lowering temperature small clusters (up to some T-dependent size) become Coulomb blockaded, and are avoided, if possible, by relevant hopping paths. We introduce a relevant percolational problem of next-nearest-neighbors (NNN) conductivity with excluded small clusters and demonstrate (both numerically and analytically) that σ decreases as power law of the size of excluded clusters. As a physical consequence, the conductivity is a power-law function of temperature in a wide intermediate temperature range. We express the corresponding index through known critical indices of the perco lation theory and confirm this relation numerically.

  4. Magic Numbers in Small Iron Clusters: A First-Principles Study

    SciTech Connect

    Kim, Eunja; Mohrland, Andrew B.; Weck, Philippe F.; Pang, Tao; Czerwinski, Kenneth R.; Tomanek, David

    2014-10-03

    We perform ab initio spin-polarized density functional calculations of Fen aggregates with n ≤ 17 atoms to reveal the origin of the observed magic numbers, which indicate particularly high stability of clusters with 7, 13 and 15 atoms. Our results clarify the controversy regarding the ground state geometry of clusters such as Fe5and indicate that magnetism plays an important role in determining the stability and magic numbers in small iron clusters.

  5. Mechanical and fracture behaviors of defective silicon nanowires: combined effects of vacancy clusters, temperature, wire size, and shape

    NASA Astrophysics Data System (ADS)

    Kuo, Jenn-Kun; Huang, Pei-Hsing; Wu, Wei-Te; Lu, Chi-Ming

    2014-03-01

    Abstract The coupled effects of vacancy clusters (VCs), temperature, wire size, and geometry on the mechanical and fracture behaviors of defective silicon nanowires (Si NWs) were investigated using molecular dynamics modeling with Tersoff potential. The formation energies ( E v ) of a monovacancy (3.933 eV) and a tetrahedron vacancy (10.189 eV) obtained in this study agree well with experimental results and ab initio calculation. Simulation results show that the slip deformations of defective Si NWs are triggered at the wire's surface and edge due to the number of dangling bonds on the wire's surface being much greater than that inside a vacancy defect. VC defects barely affect to the value of Young's modulus, but substantially weaken the ultimate strength of wires with a small cross-sectional size. With decreasing wire size and increasing operation temperature, significant reductions in Young's modulus and fracture strength were observed. The average Young's modulus for square NWs was about 3.7 % higher than that of wires with a circular shape due to the surface facet effect. A brittle-to-ductile transition (BDT) occurred for [001]-oriented Si NWs with a lateral size≤5.43 nm and an operation temperature T≥300 K.

  6. The role of micro size computing clusters for small physics groups

    NASA Astrophysics Data System (ADS)

    Shevel, A. Y.

    2014-06-01

    A small physics group (3-15 persons) might use a number of computing facilities for the analysis/simulation, developing/testing, teaching. It is discussed different types of computing facilities: collaboration computing facilities, group local computing cluster (including colocation), cloud computing. The author discuss the growing variety of different computing options for small groups and does emphasize the role of the group owned computing cluster of micro size.

  7. Diffusion of Small He Clusters in Bulk and Grain Boundaries in α-Fe

    SciTech Connect

    Deng, Huiqiu; Hu, W. Y.; Gao, Fei; Heinisch, Howard L.; Hu, Shenyang Y.; Li, Yulan; Kurtz, Richard J.

    2013-11-02

    The diffusion properties of He interstitials and He clusters in the bulk and grain boundaries (GBs) of α-Fe have been studied using molecular dynamics with a newly developed Fe-He potential. The low migration energy barrier for a single He interstitial in the bulk is consistent with that obtained using ab initio methods. Small He clusters can migrate at low temperatures, but at higher temperatures they will kick out a self-interstitial atom (SIA) and become trapped by the vacancy, forming an He-vacancy complex. It is of great interest to note that small Henvacancy clusters (n<5) in the bulk are able to absorb an SIA, and the clusters become mobile again. Trapping and de-trapping of He clusters by emitting and absorbing an SIA represent an important dynamic process that provides a mechanism for the diffusion of He clusters and the nucleation of He bubbles in bulk Fe, particularly under irradiation in which numerous SIAs and vacancies are constantly being produced. A single He interstitial can migrate one-dimensionally or two-dimensionally within GBs, depending on the GB structure. Small interstitial Hen clusters 2 (n ~ 1 - 10) can easily kick out an SIA, and become trapped by the vacancy, while the SIA quickly diffuses away from the clusters, disappearing into the GB, such that de-trapping of the He clusters by absorbing an SIA is less likely to occur. This suggests that small He clusters may be treated as relatively immobile defects in GBs. The different behavior of He clusters in the bulk compared to their behavior in GBs may explain the different He bubble sizes experimentally observed in the bulk and in GBs in reduced activation ferritic/martensitic steels that have been simultaneously neutron irradiated and He implanted.

  8. Accumulation of structural defects in silicon irradiated with PF{sub n}{sup +} cluster ions with medium energies

    SciTech Connect

    Azarov, A. Yu. Titov, A. I.

    2007-01-15

    The method of Rutherford backscattering spectrometry in combination with channeling is used to study the accumulation of structural defects in silicon at room temperature as a result of irradiation with P{sup +} and F{sup +} atomic ions and also with cluster PF{sub n}{sup +} ions (n = 1, ..., 4) with the energy of 2.1 keV/amu and with identical generation rate of primary defects. The conditions for correct comparison of the results of bombardment with atomic and cluster ions composed of atoms of various types are suggested. It is found that the characteristics of accumulation of structural defects in silicon in the case of bombardment with PF{sub n}{sup +} cluster ions differ widely from those under irradiation with both atomic ions that are involved in the cluster ion (P{sup +} and F{sup +}) and with atomic heavy ions that have atomic mass close to that of the mass of a PF{sub n}{sup +} cluster. It is shown that, with irradiation conditions being the same, cluster ions produce much more radiation defects in the surface region than do atomic ions; i.e., a molecular effect is observed. Plausible mechanisms of this phenomenon are considered.

  9. Thermal expansion in small metal clusters and its impact on the electric polarizability

    PubMed

    Kummel; Akola; Manninen

    2000-04-24

    The thermal expansion coefficients of Na(N) clusters with 8clusters are obtained from ab initio Born-Oppenheimer local-density-approximation molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and is size dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. Taking thermal expansion into account brings theoretical and experimental polarizabilities into quantitative agreement. PMID:11019216

  10. Preferential Sampling and Small-Scale Clustering of Gyrotactic Microswimmers in Turbulence.

    PubMed

    Gustavsson, K; Berglund, F; Jonsson, P R; Mehlig, B

    2016-03-11

    Recent studies show that spherical motile microorganisms in turbulence subject to gravitational torques gather in down-welling regions of the turbulent flow. By analyzing a statistical model we analytically compute how shape affects the dynamics, preferential sampling, and small-scale spatial clustering. We find that oblong organisms may spend more time in up-welling regions of the flow, and that all organisms are biased to regions of positive fluid-velocity gradients in the upward direction. We analyze small-scale spatial clustering and find that oblong particles may either cluster more or less than spherical ones, depending on the strength of the gravitational torques. PMID:27015512

  11. Preferential Sampling and Small-Scale Clustering of Gyrotactic Microswimmers in Turbulence

    NASA Astrophysics Data System (ADS)

    Gustavsson, K.; Berglund, F.; Jonsson, P. R.; Mehlig, B.

    2016-03-01

    Recent studies show that spherical motile microorganisms in turbulence subject to gravitational torques gather in down-welling regions of the turbulent flow. By analyzing a statistical model we analytically compute how shape affects the dynamics, preferential sampling, and small-scale spatial clustering. We find that oblong organisms may spend more time in up-welling regions of the flow, and that all organisms are biased to regions of positive fluid-velocity gradients in the upward direction. We analyze small-scale spatial clustering and find that oblong particles may either cluster more or less than spherical ones, depending on the strength of the gravitational torques.

  12. Clustering Methods with Qualitative Data: a Mixed-Methods Approach for Prevention Research with Small Samples.

    PubMed

    Henry, David; Dymnicki, Allison B; Mohatt, Nathaniel; Allen, James; Kelly, James G

    2015-10-01

    Qualitative methods potentially add depth to prevention research but can produce large amounts of complex data even with small samples. Studies conducted with culturally distinct samples often produce voluminous qualitative data but may lack sufficient sample sizes for sophisticated quantitative analysis. Currently lacking in mixed-methods research are methods allowing for more fully integrating qualitative and quantitative analysis techniques. Cluster analysis can be applied to coded qualitative data to clarify the findings of prevention studies by aiding efforts to reveal such things as the motives of participants for their actions and the reasons behind counterintuitive findings. By clustering groups of participants with similar profiles of codes in a quantitative analysis, cluster analysis can serve as a key component in mixed-methods research. This article reports two studies. In the first study, we conduct simulations to test the accuracy of cluster assignment using three different clustering methods with binary data as produced when coding qualitative interviews. Results indicated that hierarchical clustering, K-means clustering, and latent class analysis produced similar levels of accuracy with binary data and that the accuracy of these methods did not decrease with samples as small as 50. Whereas the first study explores the feasibility of using common clustering methods with binary data, the second study provides a "real-world" example using data from a qualitative study of community leadership connected with a drug abuse prevention project. We discuss the implications of this approach for conducting prevention research, especially with small samples and culturally distinct communities. PMID:25946969

  13. Thick Silicon Double-Sided Strip Detectors for Low-Energy Small-Animal SPECT

    PubMed Central

    Shokouhi, Sepideh; McDonald, Benjamin S.; Durko, Heather L.; Fritz, Mark A.; Furenlid, Lars R.; Peterson, Todd E.

    2010-01-01

    This work presents characterization studies of thick silicon double-sided strip detectors for a high-resolution small-animal SPECT. The dimension of these detectors is 60.4 mm × 60.4 mm × 1 mm. There are 1024 strips on each side that give the coordinates of the photon interaction, with each strip processed by a separate ASIC channel. Our measurement shows that intrinsic spatial resolution equivalent to the 59 μm strip pitch is attainable. Good trigger uniformity can be achieved by proper setting of a 4-bit DAC in each ASIC channel to remove trigger threshold variations. This is particularly important for triggering at low energies. The thick silicon DSSD (Double-sided strip detector) shows high potential for small-animal SPECT. PMID:20686626

  14. Comparison of Cluster Calculation with Different Software—The Case of Small Clusters

    NASA Astrophysics Data System (ADS)

    Goel, Neetu; Gautam, Seema; Priyanka, Dharamvir, Keya

    2011-12-01

    The electronic and optical properties of gold clusters Au n of size n = 1 = 15 were examined using a) Gaussian Software (GS) b) Siesta Code (SC). The structural properties were analyzed using GS and SC as well as Gupta Potential. Electronic properties like binding energy per atom ( E b / n ), Homo-Lumo Gap ( E g ), ionization potentials, (Adiabatic (AIP)), Chemical Potential(μ), hardness(η) and Softness(S) were investigated using GS and SC within the frame work of DFT formalism. Optical properties like static dipole polarizability of Au n were examined using GS only. Geometry optimization starting from a number of initial geometries were performed for each cluster size and obtained confirmed global minima till size n = 12. Interestingly, for cluster size n, at which 2D to 3D occurs in Au n , different in all different meanslike GS, SC and GP.

  15. Performance of small cluster surveys and the clustered LQAS design to estimate local-level vaccination coverage in Mali

    PubMed Central

    2012-01-01

    Background Estimation of vaccination coverage at the local level is essential to identify communities that may require additional support. Cluster surveys can be used in resource-poor settings, when population figures are inaccurate. To be feasible, cluster samples need to be small, without losing robustness of results. The clustered LQAS (CLQAS) approach has been proposed as an alternative, as smaller sample sizes are required. Methods We explored (i) the efficiency of cluster surveys of decreasing sample size through bootstrapping analysis and (ii) the performance of CLQAS under three alternative sampling plans to classify local VC, using data from a survey carried out in Mali after mass vaccination against meningococcal meningitis group A. Results VC estimates provided by a 10 × 15 cluster survey design were reasonably robust. We used them to classify health areas in three categories and guide mop-up activities: i) health areas not requiring supplemental activities; ii) health areas requiring additional vaccination; iii) health areas requiring further evaluation. As sample size decreased (from 10 × 15 to 10 × 3), standard error of VC and ICC estimates were increasingly unstable. Results of CLQAS simulations were not accurate for most health areas, with an overall risk of misclassification greater than 0.25 in one health area out of three. It was greater than 0.50 in one health area out of two under two of the three sampling plans. Conclusions Small sample cluster surveys (10 × 15) are acceptably robust for classification of VC at local level. We do not recommend the CLQAS method as currently formulated for evaluating vaccination programmes. PMID:23057445

  16. Radiation-induced mobility of small defect clusters in covalent materials

    NASA Astrophysics Data System (ADS)

    Jiang, Hao; He, Li; Morgan, Dane; Voyles, Paul M.; Szlufarska, Izabela

    2016-07-01

    Although defect clusters are detrimental to the electronic and mechanical properties of semiconductor materials, annihilation of such clusters is limited by their lack of thermal mobility due to high migration barriers. Here, we find that small clusters in bulk SiC (a covalent material of importance for both electronic and nuclear applications) can become mobile at room temperature under the influence of electron radiation. So far, direct observation of radiation-induced diffusion of defect clusters in bulk materials has not yet been demonstrated. This finding was made possible by low-angle annular dark-field scanning transmission electron microscopy combined with a nonrigid registration technique to remove sample instability, which enables atomic resolution imaging of small migrating defect clusters. We show that the underlying mechanism of this athermal diffusion is a ballistic collision between incoming electrons and cluster atoms. Our findings suggest that defect clusters may be mobile under certain irradiation conditions, changing the current understanding of the cluster annealing process in irradiated covalent materials.

  17. Age determination of 15 old to intermediate-age small Magellanic cloud star clusters

    SciTech Connect

    Parisi, M. C.; Clariá, J. J.; Piatti, A. E.; Geisler, D.; Leiton, R.; Carraro, G.; Costa, E.; Grocholski, A. J.; Sarajedini, A. E-mail: claria@oac.uncor.edu E-mail: dgeisler@astro-udec.cl E-mail: gcarraro@eso.org E-mail: grocholski@phys.lsu.edu

    2014-04-01

    We present color-magnitude diagrams in the V and I bands for 15 star clusters in the Small Magellanic Cloud (SMC) based on data taken with the Very Large Telescope (VLT, Chile). We selected these clusters from our previous work, wherein we derived cluster radial velocities and metallicities from calcium II infrared triplet (CaT) spectra also taken with the VLT. We discovered that the ages of six of our clusters have been appreciably underestimated by previous studies, which used comparatively small telescopes, graphically illustrating the need for large apertures to obtain reliable ages of old and intermediate-age SMC star clusters. In particular, three of these clusters, L4, L6, and L110, turn out to be among the oldest SMC clusters known, with ages of 7.9 ± 1.1, 8.7 ± 1.2, and 7.6 ± 1.0 Gyr, respectively, helping to fill a possible 'SMC cluster age gap'. Using the current ages and metallicities from Parisi et al., we analyze the age distribution, age gradient, and age-metallicity relation (AMR) of a sample of SMC clusters measured homogeneously. There is a suggestion of bimodality in the age distribution but it does not show a constant slope for the first 4 Gyr, and we find no evidence for an age gradient. Due to the improved ages of our cluster sample, we find that our AMR is now better represented in the intermediate/old period than we had derived in Parisi et al., where we simply took ages available in the literature. Additionally, clusters younger than ∼4 Gyr now show better agreement with the bursting model of Pagel and Tautvaišienė, but we confirm that this model is not a good representation of the AMR during the intermediate/old period. A more complicated model is needed to explain the SMC chemical evolution in that period.

  18. Age Determination of 15 Old to Intermediate-age Small Magellanic Cloud Star Clusters

    NASA Astrophysics Data System (ADS)

    Parisi, M. C.; Geisler, D.; Carraro, G.; Clariá, J. J.; Costa, E.; Grocholski, A. J.; Sarajedini, A.; Leiton, R.; Piatti, A. E.

    2014-04-01

    We present color-magnitude diagrams in the V and I bands for 15 star clusters in the Small Magellanic Cloud (SMC) based on data taken with the Very Large Telescope (VLT, Chile). We selected these clusters from our previous work, wherein we derived cluster radial velocities and metallicities from calcium II infrared triplet (CaT) spectra also taken with the VLT. We discovered that the ages of six of our clusters have been appreciably underestimated by previous studies, which used comparatively small telescopes, graphically illustrating the need for large apertures to obtain reliable ages of old and intermediate-age SMC star clusters. In particular, three of these clusters, L4, L6, and L110, turn out to be among the oldest SMC clusters known, with ages of 7.9 ± 1.1, 8.7 ± 1.2, and 7.6 ± 1.0 Gyr, respectively, helping to fill a possible "SMC cluster age gap." Using the current ages and metallicities from Parisi et al., we analyze the age distribution, age gradient, and age-metallicity relation (AMR) of a sample of SMC clusters measured homogeneously. There is a suggestion of bimodality in the age distribution but it does not show a constant slope for the first 4 Gyr, and we find no evidence for an age gradient. Due to the improved ages of our cluster sample, we find that our AMR is now better represented in the intermediate/old period than we had derived in Parisi et al., where we simply took ages available in the literature. Additionally, clusters younger than ~4 Gyr now show better agreement with the bursting model of Pagel & Tautvaišienė, but we confirm that this model is not a good representation of the AMR during the intermediate/old period. A more complicated model is needed to explain the SMC chemical evolution in that period.

  19. Small-Pore Molecular Sieves SAPO-34 with Chabazite Structure: Theoretical Study of Silicon Incorporation and Interrelated Catalytic Activity

    NASA Astrophysics Data System (ADS)

    Wang, Hong; Lewis, James; Liu, Zhongmin

    2011-03-01

    The catalytic conversion of methonal to olefin (MTO) has attracted attention both in industrial and academic fields. Strong evidence shows that small-pore molecular sieves with certain amount silicon incorporated (SAPO) present promising high catalytic activity in MTO conversion. Using DFT, we study the structural and electronic properties of chabazite SAPO-34. Although there are extensively experimental results show that silicon incorporation does not change the overall structure as the original AlPO structure, local structural changes are still created by silicon substitution, which probably accounted for the high catalytic activity. It is noted that the catalytic activity of SAPO-34 presents increasing trend along with the silicon incorporation amount increasing and maintain a flat peak even with more silicon incorporated. Hence, there is an optimal silicon incorporation amount which possibly yields the highest catalytic MTO conversion.

  20. Energy efficiency enhancements for semiconductors, communications, sensors and software achieved in cool silicon cluster project

    NASA Astrophysics Data System (ADS)

    Ellinger, Frank; Mikolajick, Thomas; Fettweis, Gerhard; Hentschel, Dieter; Kolodinski, Sabine; Warnecke, Helmut; Reppe, Thomas; Tzschoppe, Christoph; Dohl, Jan; Carta, Corrado; Fritsche, David; Tretter, Gregor; Wiatr, Maciej; Detlef Kronholz, Stefan; Mikalo, Ricardo Pablo; Heinrich, Harald; Paulo, Robert; Wolf, Robert; Hübner, Johannes; Waltsgott, Johannes; Meißner, Klaus; Richter, Robert; Michler, Oliver; Bausinger, Markus; Mehlich, Heiko; Hahmann, Martin; Möller, Henning; Wiemer, Maik; Holland, Hans-Jürgen; Gärtner, Roberto; Schubert, Stefan; Richter, Alexander; Strobel, Axel; Fehske, Albrecht; Cech, Sebastian; Aßmann, Uwe; Pawlak, Andreas; Schröter, Michael; Finger, Wolfgang; Schumann, Stefan; Höppner, Sebastian; Walter, Dennis; Eisenreich, Holger; Schüffny, René

    2013-07-01

    An overview about the German cluster project Cool Silicon aiming at increasing the energy efficiency for semiconductors, communications, sensors and software is presented. Examples for achievements are: 1000 times reduced gate leakage in transistors using high-fc (HKMG) materials compared to conventional poly-gate (SiON) devices at the same technology node; 700 V transistors integrated in standard 0.35 μm CMOS; solar cell efficiencies above 19% at < 200 W/m2 irradiation; 0.99 power factor, 87% efficiency and 0.088 distortion factor for dc supplies; 1 ns synchronization resolution via Ethernet; database accelerators allowing 85% energy savings for servers; adaptive software yielding energy reduction of 73% for e-Commerce applications; processors and corresponding data links with 40% and 70% energy savings, respectively, by adaption of clock frequency and supply voltage in less than 20 ns; clock generator chip with tunable frequency from 83-666 MHz and 0.62-1.6 mW dc power; 90 Gb/s on-chip link over 6 mm and efficiency of 174 fJ/mm; dynamic biasing system doubling efficiency in power amplifiers; 60 GHz BiCMOS frontends with dc power to bandwidth ratio of 0.17 mW/MHz; driver assistance systems reducing energy consumption by 10% in cars Contribution to the Topical Issue “International Semiconductor Conference Dresden-Grenoble - ISCDG 2012”, Edited by Gérard Ghibaudo, Francis Balestra and Simon Deleonibus.

  1. Dating star clusters in the Small Magellanic Cloud by means of integrated spectra

    NASA Astrophysics Data System (ADS)

    Ahumada, A. V.; Clariá, J. J.; Bica, E.; Dutra, C. M.

    2002-10-01

    In this study flux-calibrated integrated spectra in the range (3600-6800) Å are presented for 16 concentrated star clusters in the Small Magellanic Cloud (SMC), approximately half of which constitute unstudied objects. We have estimated ages and foreground interstellar reddening values from the comparison of the line strengths and continuum distribution of the cluster spectra with those of template cluster spectra with known parameters. Most of the sample clusters are young blue clusters (6-50 Myr), while L 28, NGC 643 and L 114 are found to be intermediate-age clusters (1-6 Gyr). One well known SMC cluster (NGC 416) was observed for comparison purposes. The sample includes clusters in the surroundings and main body of the SMC, and the derived foreground reddening values are in the range 0.00 <= E(B-V) <= 0.15. The present data also make up a cluster spectral library at SMC metallicity. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y Técnicas de la República Argentina and the National Universities of La Plata, Córdoba and San Juan, Argentina.

  2. STRUCTURAL PARAMETERS OF SEVEN SMALL MAGELLANIC CLOUD INTERMEDIATE-AGE AND OLD STAR CLUSTERS

    SciTech Connect

    Glatt, Katharina; Grebel, Eva K.; Kayser, Andrea; Gallagher, John S.; Harbeck, Daniel; Nota, Antonella; Sabbi, Elena; Sirianni, Marco; Clementini, Gisella; Tosi, Monica; Da Costa, Gary; Koch, Andreas

    2009-11-15

    We present structural parameters for the seven intermediate-age and old star clusters NGC 121, Lindsay 1, Kron 3, NGC 339, NGC 416, Lindsay 38, and NGC 419 in the Small Magellanic Cloud (SMC). We fit King profiles and Elson, Fall, and Freeman profiles to both surface-brightness and star-count data taken with the Advanced Camera for Surveys aboard the Hubble Space Telescope. Clusters older than {approx}1 Gyr show a spread in cluster core radii that increases with age, while the youngest clusters have relatively compact cores. No evidence for post-core-collapse clusters was found. We find no correlation between core radius and distance from the SMC center, although consistent with other studies of dwarf galaxies, some relatively old and massive clusters have low densities. The oldest SMC star cluster, the only globular NGC121, is the most elliptical object of the studied clusters. No correlation is seen between ellipticity and distance from the SMC center. The structures of these massive intermediate-age (1-8 Gyr) SMC star clusters thus appear to primarily result from internal evolutionary processes.

  3. Age and metallicity of star clusters in the Small Magellanic Cloud from integrated spectroscopy

    NASA Astrophysics Data System (ADS)

    Dias, Bruno; Coelho, Paula; Kerber, Leandro; Barbuy, Beatriz; Idiart, Thais

    2010-04-01

    Analysis of integrated spectra of star clusters in the Magellanic Clouds can bring important information for studies on the chemical evolution of the Clouds. The aim of the present work is to derive ages and metallicities from integrated spectra of 15 star clusters in the Small Magellanic Cloud (SMC), some of them not studied so far. Making use of a full spectrum fitting technique, we compared the integrated spectra of the sample clusters to three different sets of single stellar population models available in the literature. We derived ages and metallicities for the sample clusters employing the codes STARLIGHT and ULySS. Out of the 15 clusters in our sample, 9 are old/intermediate age clusters and 6 are young clusters. We point out the results for the newly identified as old/intermediate age clusters HW1, NGC 152, Lindsay 3 and 11. We also confirm old ages for NGC 361, NGC 419 and Kron 3, and the oldest well-known SMC cluster NGC 121.

  4. Structure and stability of silicon nanoclusters passivated by hydrogen and oxygen: evolutionary algorithm and first- principles study

    NASA Astrophysics Data System (ADS)

    Baturin, V. S.; Lepeshkin, S. V.; Matsko, N. L.; Uspenskii, Yu A.

    2016-02-01

    We investigate the structural and thermodynamical properties of small silicon clusters. Using the graph theory applied to previously obtained structures of Si10H2m clusters we trace the connection between geometry and passivation degree. The existing data on these clusters and structures of Si10O4n clusters obtained here using evolutionary calculations allowed to analyze the features of Si10H2m clusters in hydrogen atmosphere and Si10O4n clusters in oxygen atmosphere. We have shown the basic differences between structures and thermodynamical properties of silicon clusters, passivated by hydrogen and silicon oxide clusters.

  5. Anion-radical oxygen centers in small (AgO)n clusters: Density functional theory predictions

    NASA Astrophysics Data System (ADS)

    Trushin, Egor V.; Zilberberg, Igor L.

    2013-02-01

    Anion-radical form of the oxygen centers O- is predicted at the DFT level for small silver oxide particles having the AgO stoichiometry. Model clusters (AgO)n appear to be ferromagnetic with appreciable spin density at the oxygen centers. In contrast to these clusters, the Ag2O model cluster have no unpaired electrons in the ground state. The increased O/Ag ratio in the oxide particles is proved to be responsible for the spin density at oxygen centers.

  6. Analysis of radiation-induced small Cu particle cluster formation in aqueous CuCl2

    USGS Publications Warehouse

    Jayanetti, Sumedha; Mayanovic, Robert A.; Anderson, Alan J.; Bassett, William A.; Chou, I.-Ming

    2001-01-01

    Radition-induced small Cu particle cluster formation in aqueous CuCl2 was analyzed. It was noticed that nearest neighbor distance increased with the increase in the time of irradiation. This showed that the clusters approached the lattice dimension of bulk copper. As the average cluster size approached its bulk dimensions, an increase in the nearest neighbor coordination number was found with the decrease in the surface to volume ratio. Radiolysis of water by incident x-ray beam led to the reduction of copper ions in the solution to themetallic state.

  7. Probing the Unique Size-Dependent Properties of Small Au Clusters, Au Alloy Clusters, and CO Chemisorbed Au Clusters in the Gas Phase

    SciTech Connect

    Zhai, Hua-jin; Li, Xi; Wang, Lai S.

    2007-04-01

    When materials are reduced in size to the nanometer scale, their physical and chemical properties undergo major changes and become size-dependent, forming the foundation for nanoscience and nanotechnology. Gold nanoparticles and small gold clusters have been the focus of intensive research activities lately. The modern “goldrush” is largely motivated by the recent discoveries that (i) nanogold shows unexpected catalytic properties for a wide spectrum of chemical reactions [1], (ii) nanogold enables selective binding to biomolecules such as DNA and thus can serve as biosensors [2], (iii) gold has important potential applications in nanoelectronics [3,4], and (iv) gold clusters and gold-containing compounds possess unique chemical properties [5]. All these golden discoveries have made gold a surprising and rewarding subject of investigation in nanoscience and cluster science. Indeed, some of our oldest notions regarding gold, such as its inertness, are being changed dramatically by the recent findings in nanogold.

  8. Interactions of small platinum clusters with the TiC(001) surface

    SciTech Connect

    Mao, Jianjun; Li, Shasha; Chu, Xingli; Yang, Zongxian

    2015-11-14

    Density functional theory calculations are used to elucidate the interactions of small platinum clusters (Pt{sub n}, n = 1–5) with the TiC(001) surface. The results are analyzed in terms of geometric, energetic, and electronic properties. It is found that a single Pt atom prefers to be adsorbed at the C-top site, while a Pt{sub 2} cluster prefers dimerization and a Pt{sub 3} cluster forms a linear structure on the TiC(001). As for the Pt{sub 4} cluster, the three-dimensional distorted tetrahedral structure and the two-dimensional square structure almost have equal stability. In contrast with the two-dimensional isolated Pt{sub 5} cluster, the adsorbed Pt{sub 5} cluster prefers a three-dimensional structure on TiC(001). Substantial charge transfer takes place from TiC(001) surface to the adsorbed Pt{sub n} clusters, resulting in the negatively charged Pt{sub n} clusters. At last, the d-band centers of the absorbed Pt atoms and their implications in the catalytic activity are discussed.

  9. Interactions of small platinum clusters with the TiC(001) surface

    NASA Astrophysics Data System (ADS)

    Mao, Jianjun; Li, Shasha; Chu, Xingli; Yang, Zongxian

    2015-11-01

    Density functional theory calculations are used to elucidate the interactions of small platinum clusters (Ptn, n = 1-5) with the TiC(001) surface. The results are analyzed in terms of geometric, energetic, and electronic properties. It is found that a single Pt atom prefers to be adsorbed at the C-top site, while a Pt2 cluster prefers dimerization and a Pt3 cluster forms a linear structure on the TiC(001). As for the Pt4 cluster, the three-dimensional distorted tetrahedral structure and the two-dimensional square structure almost have equal stability. In contrast with the two-dimensional isolated Pt5 cluster, the adsorbed Pt5 cluster prefers a three-dimensional structure on TiC(001). Substantial charge transfer takes place from TiC(001) surface to the adsorbed Ptn clusters, resulting in the negatively charged Ptn clusters. At last, the d-band centers of the absorbed Pt atoms and their implications in the catalytic activity are discussed.

  10. Big Fish in Small Ponds: massive stars in the low-mass clusters of M83

    SciTech Connect

    Andrews, J. E.; Calzetti, D.; McElwee, Sean; Chandar, R.; Elmegreen, B. G.; Kennicutt, R. C.; Kim, Hwihyun; Krumholz, Mark R.; Lee, J. C.; Whitmore, B.; O'Connell, R. W. E-mail: callzetti@astro.umass.edu

    2014-09-20

    We have used multi-wavelength Hubble Space Telescope WFC3 data of the starbursting spiral galaxy M83 in order to measure variations in the upper end of the stellar initial mass function (uIMF) using the production rate of ionizing photons in unresolved clusters with ages ≤ 8 Myr. As in earlier papers on M51 and NGC 4214, the uIMF in M83 is consistent with a universal IMF, and stochastic sampling of the stellar populations in the ∼<10{sup 3} M {sub ☉} clusters are responsible for any deviations in this universality. The ensemble cluster population, as well as individual clusters, also imply that the most massive star in a cluster does not depend on the cluster mass. In fact, we have found that these small clusters seem to have an over-abundance of ionizing photons when compared to an expected universal or truncated IMF. This also suggests that the presence of massive stars in these clusters does not affect the star formation in a destructive way.

  11. All-Electron Scalar Relativistic Calculations on the Adsorption of Small Gold Clusters Toward Methanol Molecule.

    PubMed

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2015-02-01

    Under the framework of DFT, an all-electron scalar relativistic calculation on the adsorption of Aun (n = 1-13) clusters toward methanol molecule has been performed with the generalized gradient approximation at PW91 level. Our calculation results reveal that the small gold cluster would like to bond with oxygen of methanol molecule at the edge of gold cluster plane. After adsorption, the chemical activities of hydroxyl group and methyl group are enhanced to some extent. The even-numbered AunCH3OH cluster with closed-shell electronic configuration is relatively more stable than the neighboring odd-numbered AunCH3OH cluster with open-shell electronic configuration. All the AunCH3OH clusters prefer low spin multiplicity (M = 1 for even-numbered AuNCH3OH clusters, M = 2 for odd-numbered AunCH3OH clusters) and the magnetic moments are mainly contributed by gold atoms. The odd-even alterations of magnetic moments and electronic configurations can be observed clearly and may be simply understood in terms of the electron pairing effect. PMID:26353643

  12. Arbuscular mycorrhizal fungal communities are phylogenetically clustered at small scales

    PubMed Central

    Horn, Sebastian; Caruso, Tancredi; Verbruggen, Erik; Rillig, Matthias C; Hempel, Stefan

    2014-01-01

    Next-generation sequencing technologies with markers covering the full Glomeromycota phylum were used to uncover phylogenetic community structure of arbuscular mycorrhizal fungi (AMF) associated with Festuca brevipila. The study system was a semi-arid grassland with high plant diversity and a steep environmental gradient in pH, C, N, P and soil water content. The AMF community in roots and rhizosphere soil were analyzed separately and consisted of 74 distinct operational taxonomic units (OTUs) in total. Community-level variance partitioning showed that the role of environmental factors in determining AM species composition was marginal when controlling for spatial autocorrelation at multiple scales. Instead, phylogenetic distance and spatial distance were major correlates of AMF communities: OTUs that were more closely related (and which therefore may have similar traits) were more likely to co-occur. This pattern was insensitive to phylogenetic sampling breadth. Given the minor effects of the environment, we propose that at small scales closely related AMF positively associate through biotic factors such as plant-AMF filtering and interactions within the soil biota. PMID:24824667

  13. Arbuscular mycorrhizal fungal communities are phylogenetically clustered at small scales.

    PubMed

    Horn, Sebastian; Caruso, Tancredi; Verbruggen, Erik; Rillig, Matthias C; Hempel, Stefan

    2014-11-01

    Next-generation sequencing technologies with markers covering the full Glomeromycota phylum were used to uncover phylogenetic community structure of arbuscular mycorrhizal fungi (AMF) associated with Festuca brevipila. The study system was a semi-arid grassland with high plant diversity and a steep environmental gradient in pH, C, N, P and soil water content. The AMF community in roots and rhizosphere soil were analyzed separately and consisted of 74 distinct operational taxonomic units (OTUs) in total. Community-level variance partitioning showed that the role of environmental factors in determining AM species composition was marginal when controlling for spatial autocorrelation at multiple scales. Instead, phylogenetic distance and spatial distance were major correlates of AMF communities: OTUs that were more closely related (and which therefore may have similar traits) were more likely to co-occur. This pattern was insensitive to phylogenetic sampling breadth. Given the minor effects of the environment, we propose that at small scales closely related AMF positively associate through biotic factors such as plant-AMF filtering and interactions within the soil biota. PMID:24824667

  14. All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters.

    PubMed

    Kuang, Xiang-Jun; Wang, Xin-Qiang; Liu, Gao-Bin

    2011-08-01

    An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would like to bond with oxygen and the H(2)O molecule prefers to occupy the single fold coordination site. Reflecting the strong scalar relativistic effect, Au( n ) geometries are distorted slightly but still maintain a planar structure. The Au-Au bond is strengthened and the H-O bond is weakened, as manifested by the shortening of the Au-Au bond-length and the lengthening of the H-O bond-length. The H-O-H bond angle becomes slightly larger. The enhancement of reactivity of the H(2)O molecule is obvious. The Au-O bond-lengths, adsorption energies, VIPs, HLGs, HOMO (LUMO) energy levels, charge transfers and the highest vibrational frequencies of the Au-O mode for Au( n )H(2)O clusters exhibit an obvious odd-even oscillation. The most favorable adsorption between small gold clusters and the H(2)O molecule takes place when the H(2)O molecule is adsorbed onto an even-numbered Au( n ) cluster and becomes an Au( n )H(2)O cluster with an even number of valence electrons. The odd-even alteration of magnetic moments is observed in Au( n )H(2)O clusters and may serve as material with a tunable code capacity of "0" and "1" by adsorbing a H(2)O molecule onto an odd or even-numbered small gold cluster. PMID:21140279

  15. Measurement of the spectral signature of small carbon clusters at near and far infrared wavelengths

    NASA Technical Reports Server (NTRS)

    Tarter, J.; Saykally, R.

    1991-01-01

    A significant percentage of the carbon inventory of the circumstellar and interstellar media may be in the form of large refractory molecules (or small grains) referred to as carbon clusters. At the small end, uneven numbers of carbon atoms seem to be preferred, whereas above 12 atoms, clusters containing an even number of carbon atoms appear to be preferred in laboratory chemistry. In the lab, the cluster C-60 appears to be a particularly stable form and has been nicknamed Bucky Balls because of its resemblance to a soccer ball and to geodesic domes designed by Buckminster Fuller. In order to investigate the prevalence of these clusters, and their relationship to the polycyclic aromatic hydrocarbons (PAHs) that have become the newest focus of IR astronomy, it is necessary to determine the spectroscopic characteristics of these clusters at near and far infrared wavelengths. Described here is the construction of a near to far IR laser magnetic resonance spectrometer that has been built at the University of California Berkeley in order to detect and characterize these spectra. The equipment produces carbon clusters by laser evaporation of a graphitic target. The clusters are then cooled in a supersonic expansion beam in order to simulate conditions in the interstellar medium (ISM). The expansion beam feeds into the spectrometer chamber and permits concentrations of clusters sufficiently high as to permit ultra-high resolution spectroscopy at near and far IR wavelengths. The first successful demonstration of this apparatus occurred last year when the laboratory studies permitted the observational detection of C-5 in the stellar outflow surrounding IRC+10216 in the near-IR. Current efforts focus on reducing the temperature of the supersonic expansion beam that transport the C clusters evaporated from a graphite target into the spectrometer down to temperatures as low as 1 K.

  16. Effects of vacancy cluster defects on electrical and thermodynamic properties of silicon crystals.

    PubMed

    Huang, Pei-Hsing; Lu, Chi-Ming

    2014-01-01

    A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature ( θ D ) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v ) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell · K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

  17. Radiotherapy electron beams collimated by small tubular applicators: characterization by silicon and diamond diodes.

    PubMed

    Bagalà, P; Di Venanzio, C; Falco, M D; Guerra, A S; Marinelli, Marco; Milani, E; Pimpinella, M; Pompili, F; Prestopino, G; Santoni, R; Tonnetti, A; Verona, C; Verona-Rinati, G

    2013-11-21

    High-energy electron beams generated by linear accelerators, typically in the range 6 to 20 MeV, are used in small field sizes for radiotherapy of localized superficial tumors. Unshielded silicon diodes (Si-D) are commonly considered suitable detectors for relative dose measurements in small electron fields due to their high spatial resolution. Recently, a novel synthetic single crystal diamond diode (SCDD) showed suitable properties for standard electron beams and small photon beams dosimetry. The aim of the present study is twofold: to characterize 6 to 15 MeV small electron beams shaped by using commercial tubular applicators with 2, 3, 4 and 5 cm diameter and to assess the dosimetric performance under such irradiation conditions of the novel SCDD dosimeter by comparison with commercially available dosimeters, namely a Si-D and a plane–parallel ionization chamber. Percentage depth dose curves, beam profiles and output factors (OFs) were measured. A good agreement among the dosimeters was observed in all of the performed measurements. As for the tubular applicators, two main effects were evidenced: (i) OFs larger than unity were measured for a number of field sizes and energies, with values up to about 1.3, that is an output 30% greater than that obtained at the 10 × 10 cm2 reference field; (ii) for each diameter of the tubular applicator a noticeable increase of the OF values was observed with increasing beam energy, up to about 100% in the case of the smaller applicator. This OF behavior is remarkably different from what typically observed for small blocked fields having the same size and energy as those used in this study. OFs for tubular applicators depend considerably on the field size, so interpolation is unadvisable to predict the linear accelerator output for such applicators whereas reliable high-resolution detectors, as the silicon and diamond diodes used in this work allow OF measurements with uncertainties of about 1%. PMID:24200743

  18. A comprehensive photometric study of dynamically evolved small van den Bergh-Hagen open clusters

    NASA Astrophysics Data System (ADS)

    Piatti, Andrés E.

    2016-09-01

    We present results from Johnson UBV, Kron-Cousins RI and Washington CT1T2 photometries for seven van den Bergh-Hagen (vdBH) open clusters, namely, vdBH 1, 10, 31, 72, 87, 92, and 118. The high-quality, multi-band photometric data sets were used to trace the cluster stellar density radial profiles and to build colour-magnitude diagrams (CMDs) and colour-colour (CC) diagrams from which we estimated their structural parameters and fundamental astrophysical properties. The clusters in our sample cover a wide age range, from ˜ 60 Myr up to 2.8 Gyr, are of relatively small size (˜ 1 - 6 pc) and are placed at distances from the Sun which vary between 1.8 and 6.3 kpc, respectively. We also estimated lower limits for the cluster present-day masses as well as half-mass relaxation times (tr). The resulting values in combination with the structural parameter values suggest that the studied clusters are in advanced stages of their internal dynamical evolution (age/tr ˜ 20 - 320), possibly in the typical phase of those tidally filled with mass segregation in their core regions. Compared to open clusters in the solar neighbourhood, the seven vdBH clusters are within more massive (˜ 80 - 380M$⊙$), with higher concentration parameter values (c ˜ 0.75-1.15) and dynamically evolved ones.

  19. Industry-Higher Education Collaborations within Small Business Clusters: Evidence from UK Case Studies.

    ERIC Educational Resources Information Center

    Matlay, Harry

    2000-01-01

    Analyzes instances of business-higher education collaboration within small business clusters in Britain, detailing the extent, contents, and intensity of that collaboration. Suggests that the leaders must committed to and believe in the benefits of collaborative relationships for them to be successful. (JOW)

  20. Site segregation in model clusters of small bimetallic RuGe and RuSn aggregates

    SciTech Connect

    Goursot, A.; Pedocchi, L.; Coq, B.

    1994-09-01

    RuGe and RuSn model clusters in both fixed bulk and relaxed structures are studied for stability during relaxation. Distortion causes a reduction in coordination of the Sn or Ge atom. Relaxation causes the Ge to have a small preference for the corner site (low coordination), but the Sn has a large corner site preference. 45 refs., 1 fig., 4 tabs.

  1. Small-Molecule Library Synthesis on Silicon-Functionalized SynPhase Lanterns

    PubMed Central

    Duvall, Jeremy R.; Vrcic, Anita; Marcaurelle, Lisa A.

    2011-01-01

    Silicon-functionalized SynPhase Lanterns are useful for the combinatorial synthesis of small-molecule libraries. Lanterns bearing an alkyl tethered diisopropylarylsilane are first activated with triflic acid to afford the corresponding diisopropylsilyl triflate, which is then reacted with a library scaffold bearing a free alcohol. Once the scaffold has been loaded onto the solid phase, a variety of transformations can be run, including amine cappings, cross-coupling reactions and amide bond formation. These reactions can yield a variety of products when run sequentially using split-pool synthesis strategies. Upon completion of the solid-phase transformations, the small-molecules are released from the Lanterns using HF/pyridine. Using the techniques described within, libraries can be made ranging from a few compounds to >10,000 members in a highly efficient manner. PMID:22679566

  2. Small-Molecule Library Synthesis on Silicon-Functionalized SynPhase Lanterns.

    PubMed

    Duvall, Jeremy R; Vrcic, Anita; Marcaurelle, Lisa A

    2010-01-01

    Silicon-functionalized SynPhase Lanterns are useful for the combinatorial synthesis of small-molecule libraries. Lanterns bearing an alkyl tethered diisopropylarylsilane are first activated with triflic acid to afford the corresponding diisopropylsilyl triflate, which is then reacted with a library scaffold bearing a free alcohol. Once the scaffold has been loaded onto the solid phase, a variety of transformations can be run, including amine cappings, cross-coupling reactions and amide bond formation. These reactions can yield a variety of products when run sequentially using split-pool synthesis strategies. Upon completion of the solid-phase transformations, the small-molecules are released from the Lanterns using HF/pyridine. Using the techniques described within, libraries can be made ranging from a few compounds to >10,000 members in a highly efficient manner. PMID:22679566

  3. Vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters

    SciTech Connect

    Ahmed, Musahid; Ahmed, Musahid; Wilson, Kevin R.; Belau, Leonid; Kostko, Oleg

    2008-05-12

    In this work we report on thevacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuumultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH + (n=1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH)n(H2O)H + (n=2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH +, (CH 3OH)2 +, (CH3OH)nH + (n=1-9), and (CH 3OH)n(H2O)H + (n=2-9 ) as a function of photon energy. With an increase in the water content in the molecular beam, there is an enhancement of photoionization intensity for methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations.

  4. Vacuum-Ultraviolet (VUV) Photoionization of Small Methanol and Methanol-Water Clusters

    SciTech Connect

    Kostko, Oleg; Belau, Leonid; Wilson, Kevin R.; Ahmed, Musahid

    2008-04-24

    In this work, we report on the vacuum-ultraviolet (VUV) photoionization of small methanol and methanol-water clusters. Clusters of methanol with water are generated via co-expansion of the gas phase constituents in a continuous supersonic jet expansion of methanol and water seeded in Ar. The resulting clusters are investigated by single photon ionization with tunable vacuum-ultraviolet synchrotron radiation and mass analyzed using reflectron mass spectrometry. Protonated methanol clusters of the form (CH3OH)nH+(n = 1-12) dominate the mass spectrum below the ionization energy of the methanol monomer. With an increase in water concentration, small amounts of mixed clusters of the form (CH3OH n(H2O)H+ (n = 2-11) are detected. The only unprotonated species observed in this work are the methanol monomer and dimer. Appearance energies are obtained from the photoionization efficiency (PIE) curves for CH3OH+, (CH3OH)2+, (CH3OH)nH+ (n = 1-9), and (CH3OH)n(H2O)H+ (n = 2-9) as a function of photon energy. With an increasein the water content in the molecular beam, there is an enhancement of photoionization intensity for the methanol dimer and protonated methanol monomer at threshold. These results are compared and contrasted to previous experimental observations.

  5. AGE DETERMINATION OF SIX INTERMEDIATE-AGE SMALL MAGELLANIC CLOUD STAR CLUSTERS WITH HST/ACS

    SciTech Connect

    Glatt, Katharina; Kayser, Andrea; Grebel, Eva K.; Sabbi, Elena; Gallagher, John S. III; Harbeck, Daniel; Nota, Antonella; Sirianni, Marco; Clementini, Gisella; Tosi, Monica; Koch, Andreas; Da Costa, Gary

    2008-10-15

    We present a photometric analysis of the star clusters Lindsay 1, Kron 3, NGC 339, NGC 416, Lindsay 38, and NGC 419 in the Small Magellanic Cloud (SMC), observed with the Hubble Space Telescope Advanced Camera for Surveys (ACS) in the F555W and F814W filters. Our color-magnitude diagrams (CMDs) extend {approx}3.5 mag deeper than the main-sequence turnoff points, deeper than any previous data. Cluster ages were derived using three different isochrone models: Padova, Teramo, and Dartmouth, which are all available in the ACS photometric system. Fitting observed ridgelines for each cluster, we provide a homogeneous and unique set of low-metallicity, single-age fiducial isochrones. The cluster CMDs are best approximated by the Dartmouth isochrones for all clusters, except for NGC 419 where the Padova isochrones provided the best fit. Using Dartmouth isochrones we derive ages of 7.5 {+-} 0.5 Gyr (Lindsay 1), 6.5 {+-} 0.5 Gyr (Kron 3), 6 {+-} 0.5 Gyr (NGC 339), 6 {+-} 0.5 Gyr (NGC 416), and 6.5 {+-} 0.5 Gyr (Lindsay 38). The CMD of NGC 419 shows several main-sequence turnoffs, which belong to the cluster and to the SMC field. We thus derive an age range of 1.2-1.6 Gyr for NGC 419. We confirm that the SMC contains several intermediate-age populous star clusters with ages unlike those of the Large Magellanic Cloud and the Milky Way. Interestingly, our intermediate-age star clusters have a metallicity spread of {approx}0.6 dex, which demonstrates that the SMC does not have a smooth, monotonic age-metallicity relation. We find an indication for centrally-concentrated blue straggler star candidates in NGC 416, while these are not present for the other clusters. Using the red clump magnitudes, we find that the closest cluster, NGC 419 ({approx}50 kpc), and the farthest cluster, Lindsay 38 ({approx}67 kpc), have a relative distance of {approx}17 kpc, which confirms the large depth of the SMC. The three oldest SMC clusters (NGC 121, Lindsay 1, and Kron 3) lie in the northwestern

  6. Quantum monte carlo study of the energetics of small hydrogenated and fluoride lithium clusters.

    PubMed

    Moreira, N L; Brito, B G A; Rabelo, J N Teixeira; Cândido, Ladir

    2016-06-30

    An investigation of the energetics of small lithium clusters doped either with a hydrogen or with a fluorine atom as a function of the number of lithium atoms using fixed-node diffusion quantum Monte Carlo (DMC) simulation is reported. It is found that the binding energy (BE) for the doped clusters increases in absolute values leading to a more stable system than for the pure ones in excellent agreement with available experimental measurements. The BE increases for pure, remains almost constant for hydrogenated, and decreases rapidly toward the bulk lithium for the fluoride as a function of the number of lithium atoms in the clusters. The BE, dissociation energy as well as the second difference in energy display a pronounced odd-even oscillation with the number of lithium atoms. The electron correlation inverts the odd-even oscillation pattern for the doped in comparison with the pure clusters and has an impact of 29%-83% to the BE being higher in the pure cluster followed by the hydrogenated and then by the fluoride. The dissociation energy and the second difference in energy indicate that the doped cluster Li3 H is the most stable whereas among the pure ones the more stable are Li2 , Li4 , and Li6 . The electron correlation energy is crucial for the stabilization of Li3 H. © 2016 Wiley Periodicals, Inc. PMID:26992447

  7. The nature and role of the gold-krypton interactions in small neutral gold clusters.

    PubMed

    Mancera, Luis A; Benoit, David M

    2015-03-26

    We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal surfaces. We aim at understanding the effect of low dimensionality and open-shell electronic structure of the odd-numbered clusters on the noble gas-metal cluster interaction. First, we investigate the role of attractive and repulsive forces, and the frontier molecular orbitals. Second, we investigate the Au-Kr interaction in terms of reactivity and bonding character. We use a reactivity index derived from Fukui formalism, and criteria provided by the electron localization function (ELF), in order to classify the type of bonding. We carry out this study on the minimum energy structures of neutral gold clusters, as obtained using pseudo potential plane-wave density functional theory (DFT). A model is proposed that includes the effect of attractive electrostatic, van der Waals and repulsive forces, together with effects originating from orbital overlap. This satisfactorily explains minimum configurations of the noble gas-gold cluster systems, the site preference of the noble gas atoms, and changes in electronic properties. PMID:25742369

  8. Small-angle neutron scattering data on C{sub 60} clusters in weakly polar solutions of fullerenes

    SciTech Connect

    Tropin, T. V. Avdeev, M. V.; Aksenov, V. L.

    2007-05-15

    Solutions of fullerence C{sub 60} in carbon disulfide CS{sub 2} have been investigated by small-angle neutron scattering. Combination of solubility, contrast, and incoherent scattering make it possible to measure and analyze the relatively small scattering cross section of this system. Along with single fullerene molecules, a small amount of large fullerene clusters (more than 100 A in size) is found in these solutions. The formation of these clusters depends on the procedure of solution preparation. The size distribution functions of clusters are compared with the results of the phenomenological cluster model of fullerene solubility.

  9. Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

    NASA Astrophysics Data System (ADS)

    Mokkath, Junais Habeeb

    2014-01-01

    The structural, electronic and magnetic properties of small ComPdn(N=m+n=8,m=0-N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin-orbit interactions on the cluster properties is also discussed.

  10. Novel Silicon-Carbon Nanostructures: Electronic structure study on the stability of Si60C2n Clusters.

    NASA Astrophysics Data System (ADS)

    Srinivasan, A.

    2005-03-01

    The formalism of generalized gradient approximation to density functional theory has been used to study the electronic and geometric structures of Si60C2n fullerene-like nanostructures. In our previous work, we have shown that the additions of carbon atoms increase the stability of smaller silicon cages [1]. In this talk, we will present our results on the addition of two and four carbon atoms on the surface of the Si60 cages by substitution as also inside the cage at various symmetry orientations. Full geometry optimizations have been performed using the Hay-Wadt basis set without any symmetry constraints using the Gaussian 03 suite of programs [2]. Binding energies, ionization potentials, electron affinities and the ``band'' gaps of the stable silicon-carbon fullerene like nanostructures will be presented and discussed in detail. In general, we find that the optimized silicon-carbon fullerene-like cages have increased stability compared to the bare Si60 cage. Possibilities of adding larger carbon clusters to the Si60 structure will also be discussed. *Work supported, in part, by the Welch Foundation, Houston, Texas (Grant No. Y-1525). [1] M. N. Huda and A. K. Ray, Phys. Rev. A 69, 011201(R) (2004); Eur. Phys. J. D 31, 63 (2004). [2] Gaussian 03, M. J. Frisch et al. Gaussian Inc., Pittsburgh, PA.

  11. First results in the application of silicon photomultiplier matrices to small animal PET

    NASA Astrophysics Data System (ADS)

    Llosá, G.; Belcari, N.; Bisogni, M. G.; Collazuol, G.; Marcatili, S.; Boscardin, M.; Melchiorri, M.; Tarolli, A.; Piemonte, C.; Zorzi, N.; Barrillon, P.; Bondil-Blin, S.; Chaumat, V.; de La Taille, C.; Dinu, N.; Puill, V.; Vagnucci, J.-F.; Del Guerra, A.

    2009-10-01

    A very high resolution small animal PET scanner that employs matrices of silicon photomultipliers as photodetectors is under development at the University of Pisa and INFN Pisa. The first SiPM matrices composed of 16 (4×4)1 mm×1 mm pixel elements on a common substrate have been produced at FBK-irst, and are being evaluated for this application. The MAROC2 ASIC developed at LAL-Orsay has been employed for the readout of the SiPM matrices. The devices have been tested with pixelated and continuous LYSO crystals. The results show the good performance of the matrices and lead to the fabrication of matrices with 64 SiPM elements.

  12. Small interfering RNA delivery by polyethylenimine-functionalised porous silicon nanoparticles.

    PubMed

    Hasanzadeh Kafshgari, M; Alnakhli, M; Delalat, B; Apostolou, S; Harding, F J; Mäkilä, E; Salonen, J J; Kuss, B J; Voelcker, N H

    2015-12-01

    In this study, thermally hydrocarbonised porous silicon nanoparticles (THCpSiNPs) capped with polyethylenimine (PEI) were fabricated, and their potential for small interfering RNA (siRNA) delivery was investigated in an in vitro glioblastoma model. PEI coating following siRNA loading enhanced the sustained release of siRNA, and suppressed burst release effects. The positively-charged surface improved the internalisation of the nanoparticles across the cell membrane. THCpSiNP-mediated siRNA delivery reduced mRNA expression of the MRP1 gene, linked to the resistence of glioblastoma to chemotherapy, by 63% and reduced MRP1-protein levels by 70%. MRP1 siRNA loaded nanoparticles did not induce cytotoxicity in glioblastoma cells, but markedly reduced cell proliferation. In summary, the results demonstrated that non-cytotoxic cationic THCpSiNPs are promising vehicles for therapeutic siRNA delivery. PMID:26343506

  13. Guided basin-hopping search of small boron clusters with density functional theory

    SciTech Connect

    Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    The search for the ground state structures of Boron clusters has been a difficult computational task due to the unique metalloid nature of Boron atom. Previous research works had overcome the problem in the search of the Boron ground-state structures by adding symmetry constraints prior to the process of locating the local minima in the potential energy surface (PES) of the Boron clusters. In this work, we shown that, with the deployment of a novel computational approach that incorporates density functional theory (DFT) into a guided global optimization search algorithm based on basin-hopping, it is possible to directly locate the local minima of small Boron clusters in the PES at the DFT level. The ground-state structures search algorithm as proposed in this work is initiated randomly and needs not a priori symmetry constraint artificially imposed throughout the search process. Small sized Boron clusters so obtained compare well to the results obtained by similar calculations in the literature. The electronic properties of each structures obtained are calculated within the DFT framework.

  14. What Protects the Core When the Thiolated Gold Cluster is Extremely Small?

    SciTech Connect

    Jiang, Deen; Chen, Wei; Whetten, Robert L; Chen, Zhongfang

    2009-01-01

    The title question is motivated by the fact that extremely small thiolated-gold clusters such as Au{sub 20}(SR){sub 16} have been isolated, but their undetermined structures cannot be fully rationalized by the present knowledge derived from single-crystal structures of larger clusters. One needs to go beyond the linear monomer (RSAuSR) and V-shaped dimer (RSAuSRAuSR) motifs that were found to protect larger clusters. We hypothesize that the U-shaped trimer motif (RSAuSRAuSRAuSR) is required to protect the core of some extremely small thiolated-gold clusters, which have about 20 or fewer Au atoms. We test this hypothesis by proposing structural models for Au{sub 10}(SR){sub 8} based on two trimer motifs protecting a tetrahedral Au{sub 4} core and for Au{sub 20}(SR){sub 16} based on four trimer motifs protecting an Au{sub 8} core.

  15. A detector head design for small-animal PET with silicon photomultipliers (SiPM)

    NASA Astrophysics Data System (ADS)

    Moehrs, Sascha; DelGuerra, Alberto; Herbert, Deborah J.; Mandelkern, Mark A.

    2006-03-01

    Small-animal PET systems are now striving for sub-millimetre resolution. Current systems based upon PSPMTs and finely pixellated scintillators can be pushed to higher resolution, but at the expense of other performance parameters and a rapidly escalating cost. Moreover, depth of interaction (DOI) information is usually difficult to assess in such systems, even though this information is highly desirable to reduce the parallax error, which is often the dominant error for such high-resolution systems. In this study we propose a high-resolution detector head for a small-animal PET imaging system with intrinsic DOI information. Instead of a pixellated scintillator, our design is based upon the classic Anger camera principle, i.e. the head is constructed of modular layers each consisting of a continuous slab of scintillator, viewed by a new type of compact silicon photodetector. The photodetector is the recently developed silicon photomultiplier (SiPM) that as well as being very compact has many other attractive properties: high gain at low bias voltage, excellent single-photoelectron resolution and fast timing. A detector head of about 4 × 4 cm2 in area is proposed, constructed from three modular layers of the type described above. We perform a simulation study, using the Monte Carlo simulation package Geant4. The simulation results are used to optimize the geometry of the detector head and characterize its performance. Additionally, hit estimation algorithms are studied to determine the interaction position of annihilation photons correctly over the whole detector surface. The resulting detector has a nearly uniform efficiency for 511 keV photons of ~70% and an intrinsic spatial resolution of less than ~0.4 mm full width at half maximum (fwhm).

  16. A detector head design for small-animal PET with silicon photomultipliers (SiPM).

    PubMed

    Moehrs, Sascha; Del Guerra, Alberto; Herbert, Deborah J; Mandelkern, Mark A

    2006-03-01

    Small-animal PET systems are now striving for sub-millimetre resolution. Current systems based upon PSPMTs and finely pixellated scintillators can be pushed to higher resolution, but at the expense of other performance parameters and a rapidly escalating cost. Moreover, depth of interaction (DOI) information is usually difficult to assess in such systems, even though this information is highly desirable to reduce the parallax error, which is often the dominant error for such high-resolution systems. In this study we propose a high-resolution detector head for a small-animal PET imaging system with intrinsic DOI information. Instead of a pixellated scintillator, our design is based upon the classic Anger camera principle, i.e. the head is constructed of modular layers each consisting of a continuous slab of scintillator, viewed by a new type of compact silicon photodetector. The photodetector is the recently developed silicon photomultiplier (SiPM) that as well as being very compact has many other attractive properties: high gain at low bias voltage, excellent single-photoelectron resolution and fast timing. A detector head of about 4 x 4 cm2 in area is proposed, constructed from three modular layers of the type described above. We perform a simulation study, using the Monte Carlo simulation package Geant4. The simulation results are used to optimize the geometry of the detector head and characterize its performance. Additionally, hit estimation algorithms are studied to determine the interaction position of annihilation photons correctly over the whole detector surface. The resulting detector has a nearly uniform efficiency for 511 keV photons of approximately 70% and an intrinsic spatial resolution of less than approximately 0.4 mm full width at half maximum (fwhm). PMID:16481681

  17. Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations.

    PubMed

    Gong, Zu-Yong; Duan, Sai; Tian, Guangjun; Jiang, Jun; Xu, Xin; Luo, Yi

    2015-05-21

    We performed systematic theoretical studies on small anionic water/deuterated water clusters W/D(-)(N=2-6) at both density functional theory (B3LYP) and wavefunction theory (MP2) levels. The focus of the study is to examine the convergence of calculated infrared (IR) spectra with respect to the increasing number of diffuse functions. It is found that at the MP2 level for larger clusters (n = 4-6), only one extra diffuse function is needed to obtain the converged relative IR intensities, while two or three more sets of extra diffuse functions are needed for smaller clusters. Such behaviour is strongly associated with the convergence of the electronic structure of corresponding clusters at the MP2 level. It is striking to observe that at the B3LYP level, the calculated relative IR intensities for all the clusters under investigations are diverse and show no trend of convergence upon increasing the number of diffuse functions. Moreover, the increasing contribution from the extra diffuse functions to the dynamic IR dipole moment indicates that the B3LYP electronic structure also fails to converge. These results manifest that MP2 is a preferential theoretical method, as compared to the widely used B3LYP, for the IR intensity of dipole bounded electron systems. PMID:25903989

  18. Integrated spectral properties of 22 small angular diameter galactic open clusters

    NASA Astrophysics Data System (ADS)

    Ahumada, A. V.; Clariá, J. J.; Bica, E.

    2007-10-01

    Aims:Flux-calibrated integrated spectra of a sample of 22 Galactic open clusters of small angular diameter are presented. With one exception (ESO 429-SC2), all objects have Galactic longitudes in the range 208° < l < 33°. The spectra cover the range ≈3600-6800 Å, with a resolution of ≈14 Å. The properties of the present cluster sample are compared with those of well-studied clusters located in two 90° sectors, centred at l = 257° and l = 347°. The dissolution rate of Galactic open clusters in these two sectors is examined. Methods: Using the equivalent widths of the Balmer lines and comparing line intensities and continuum distribution of the cluster spectra with those of template cluster spectra with known properties, we derive both foreground reddening values and ages. Thus, we provide information independent of that determined through colour-magnitude diagrams. Results: The derived E(B-V) values for the whole sample vary from 0.0 in ESO 445-SC74 to 1.90 in Pismis 24, while the ages range from ~3 Myr (NGC 6604 and BH 151) to ~3.5 Gyr (Ruprecht 2). For six clusters (Dolidze 34, ESO 429-SC2, ESO 445-SC74, Ruprecht 2, BH 151 and Hogg 9) the foreground E(B-V) colour excesses and ages are determined for the first time. The results obtained for the remaining clusters show, in general terms, good agreement with previous photometric results. Conclusions: The age and reddening distributions of the present sample match those of known clusters in the two selected Galactic sectors. The present results would favour a major dissolution rate of star clusters in these two sectors. Two new solar-metallicity templates are defined corresponding to the age groups of (4-5) Myr and 30 Myr among those of Piatti et al. (2002, MNRAS, 335, 233). The Piatti et al. templates of 20 Myr and (3-4) Gyr are here redefined. Based on observations made at Complejo Astronómico El Leoncito, which is operated under agreement between the Consejo Nacional de Investigaciones Científicas y T

  19. Atomic structure, alloying behavior, and magnetism in small Fe-Pt clusters

    NASA Astrophysics Data System (ADS)

    Chittari, Bheema Lingam; Kumar, Vijay

    2015-09-01

    We report results of the atomic structure, alloying behavior, and magnetism in F emP tn(m +n =2 -10 ) clusters using projector augmented wave (PAW) pseudopotential method and spin-polarized generalized gradient approximation (GGA) for the exchange-correlation energy. These results are compared with those obtained by using HCTH exchange-correlation functional and LANL2DZ basis set in the Gaussian program and the overall trends are found to be similar. As in bulk Fe-Pt alloys, clusters with equal composition of Fe and Pt have the largest binding energy and the largest heat of nanoalloy formation for a given number of atoms in the cluster. There are some deviations due to the different symmetries in clusters and in cases where the total number of atoms is odd. The lowest energy isomers tend to maximize bonds between unlike atoms with Fe (Pt) atoms occupying high (low) coordination sites in the core (surface) of the cluster. The binding energy, heat of formation, and the second order difference of the total energy show F e2P t2 , F e4P t4 , and F e4P t6 clusters to be the most stable ones among the different clusters we have studied. The magnetic moments on Fe atoms are high in Pt-rich clusters as well as in small Fe-rich clusters and decrease as the aggregation of Fe atoms and the cluster size increases. The maximum value of the magnetic moments on Fe atoms is ˜3.8 μB , whereas for Pt atoms it is 1 μB. These are quite high compared with the values for bulk Fe as well as bulk FePt and F e3Pt phases while bulk Pt is nonmagnetic. There is significant charge transfer from those Fe atoms that interact directly with Pt atoms. We discuss the hybridization between the electronic states of Pt and Fe atoms as well as the variation in the magnetic moments on Fe and Pt atoms. Our results provide insight into the understanding of the nanoalloy behavior of Fe-Pt and we hope that this would help to design Fe based nanoalloys and their assemblies with high magnetic moments for

  20. Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters

    NASA Astrophysics Data System (ADS)

    Stamenova, Maria; Simoni, Jacopo; Sanvito, Stefano

    2016-07-01

    The ultrafast demagnetization of small iron clusters initiated by an intense optical excitation is studied from the time-dependent spin density functional theory (TDSDFT). In particular we investigate the effect of the spin-orbit interaction on the onset of the demagnetization process. It is found that demagnetization occurs locally, in the vicinity of the atomic sites, and the initial rate of spin loss, coherent with the laser field, is proportional to the square of the ionic spin-orbit coupling strength λ . A simplified quantum spin model comprising spin-orbit interaction and a time-dependent magnetic field is found to be the minimal model able to reproduce our ab initio results. The model predicts the λ2 dependence of the onset rate of demagnetization when it is solved either analytically for the small t regime, or numerically integrated in the time domain. Our findings are supported by additional TDSDFT simulations of clusters made of Co and Ni.

  1. Cooperative network clustering and task allocation for heterogeneous small satellite network

    NASA Astrophysics Data System (ADS)

    Qin, Jing

    The research of small satellite has emerged as a hot topic in recent years because of its economical prospects and convenience in launching and design. Due to the size and energy constraints of small satellites, forming a small satellite network(SSN) in which all the satellites cooperate with each other to finish tasks is an efficient and effective way to utilize them. In this dissertation, I designed and evaluated a weight based dominating set clustering algorithm, which efficiently organizes the satellites into stable clusters. The traditional clustering algorithms of large monolithic satellite networks, such as formation flying and satellite swarm, are often limited on automatic formation of clusters. Therefore, a novel Distributed Weight based Dominating Set(DWDS) clustering algorithm is designed to address the clustering problems in the stochastically deployed SSNs. Considering the unique features of small satellites, this algorithm is able to form the clusters efficiently and stably. In this algorithm, satellites are separated into different groups according to their spatial characteristics. A minimum dominating set is chosen as the candidate cluster head set based on their weights, which is a weighted combination of residual energy and connection degree. Then the cluster heads admit new neighbors that accept their invitations into the cluster, until the maximum cluster size is reached. Evaluated by the simulation results, in a SSN with 200 to 800 nodes, the algorithm is able to efficiently cluster more than 90% of nodes in 3 seconds. The Deadline Based Resource Balancing (DBRB) task allocation algorithm is designed for efficient task allocations in heterogeneous LEO small satellite networks. In the task allocation process, the dispatcher needs to consider the deadlines of the tasks as well as the residue energy of different resources for best energy utilization. We assume the tasks adopt a Map-Reduce framework, in which a task can consist of multiple

  2. Adsorption and reactions of O2 and D2 on small free palladium clusters in a cluster-molecule scattering experiment

    NASA Astrophysics Data System (ADS)

    Andersson, Mats; Rosén, Arne

    2010-08-01

    The adsorption of oxygen and hydrogen (deuterium) on small neutral palladium clusters was investigated in a cluster beam experiment. The beam passes through two low-pressure reaction cells, and the clusters, with and without adsorbed molecules, are detected using laser ionization and mass spectrometry. Both H2 and O2 adsorb efficiently on the palladium clusters with only moderate variations with cluster size in the investigated range, i.e. between 8 and 28 atoms. The co-adsorption of H2 and O2 results in the formation of H2O, detected as a decrease in the number of adsorbed oxygen atoms with an increasing number of collisions with H2 molecules. A comparison is done with an earlier similar study of clusters of Pt. Furthermore a comparison is done with what is known for sticking and reactivity of surfaces.

  3. Study of small carbon and semiconductor clusters using negative ion threshold photodetachment spectroscopy

    SciTech Connect

    Arnold, C.C.

    1994-08-01

    The bonding and electronics of several small carbon and semiconductor clusters containing less than ten atoms are probed using negative ion threshold photodetachment (zero electron kinetic energy, or ZEKE) spectroscopy. ZEKE spectroscopy is a particularly advantageous technique for small cluster study, as it combines mass selection with good spectroscopic resolution. The ground and low-lying electronic states of small clusters in general can be accessed by detaching an electron from the ground anion state. The clusters studied using this technique and described in this work are C{sub 6}{sup {minus}}/C{sub 6}, Si{sub n}{sup {minus}}/Si{sub n} (n = 2, 3, 4), Ge{sub 2}{sup {minus}}/Ge{sub 2}, In{sub 2}P{sup {minus}}/In{sub 2}P,InP{sub 2}{sup {minus}}/InP{sup 2}, and Ga{sub 2}As{sup {minus}}. The total photodetachment cross sections of several other small carbon clusters and the ZEKE spectrum of the I{sup {minus}}{center_dot}CH{sub 3}I S{sub N}2 reaction complex are also presented to illustrate the versatility of the experimental apparatus. Clusters with so few atoms do not exhibit bulk properties. However, each specie exhibits bonding properties that relate to the type of bonding found in the bulk. C{sub 6}, as has been predicted, exhibits a linear cumulenic structure, where double bonds connect all six carbon atoms. This double bonding reflects how important {pi} bonding is in certain phases of pure carbon (graphite and fullerenes). The symmetric stretch frequencies observed in the C{sub 6}{sup {minus}} spectra, however, are in poor agreement with the calculated values. Also observed as sharp structure in total photodetachment cross section scans was an excited anion state bound by only {approximately}40 cm{sup {minus}1} relative to the detachment continuum. This excited anion state appears to be a valence bound state, possible because of the high electron affinity of C{sub 6}, and the open shell of the anion.

  4. Infrared Communications for Small Spacecraft: From a Wireless Bus to Cluster Concepts

    NASA Technical Reports Server (NTRS)

    Webb, Suzanne C.; Schneider, Wolfger; Darrin, M. Ann G.; Boone, Bradley G.; Luers, Philip J.; Day, John H. (Technical Monitor)

    2001-01-01

    Nanosatellites operating singly or in clusters are anticipated for future space science missions. To implement this new communications paradigm, we are approaching cluster communications by first developing an infrared (IR) intra-craft wireless bus capability, following initially the MIL-STD-1553B protocol. Benefits of an IR wireless bus are low mass, size, power, and cost, simplicity of implementation, ease of use, minimum EMI, and efficient and reliable data transfer. Our goals are to maximize the reliable link margin in order to afford greater flexibility in receiver placement, which will ease technology insertion. We have developed a concept demonstration using a high-speed visible-band silicon PIN photodiode and a high-efficiency visible LED operating at a data rate up to 4 Mb/sec. In designing an internal IR wireless bus, we have characterized various candidate materials, emitters, and geometries, assuming a single reflection. Thus, we have measured the bidirectional reflectance distribution function (BRDF) for five different materials characteristic of typical spacecraft structures, which range from nearly Lambertian to highly specular. We have fit our data to empirical BRDF functions and modeled the detected irradiance anywhere in the plane of incidence for a divergent (LED) emitter. We have also determined the angular limits on the link geometry to remain within the required bit error rate by determining the received signal-to-noise ratio (SNR) for minimum values of irradiance received at the detector.

  5. Infrared communications for small spacecraft: from a wireless bus to cluster concepts

    NASA Astrophysics Data System (ADS)

    Walts, Suzanne C.; Schneider, Wolfger; Darrin, Margaret A. G.; Boone, Bradley G.; Luers, Philip J.

    2001-08-01

    Nanosatellites operating singly or in clusters are anticipated for future space science missions. To implement this new communications paradigm, we are approaching cluster communications by first developing an infrared (IR) intra- craft wireless bus capability, following initially the MIL- STD-1553B protocol. Benefits of an IR wireless bus are low mass, size, power, and cost, simplicity of implementation, ease of use, minimum EMI, and efficient and reliable data transfer. Our goals are to maximize the reliable link margin in order to afford greater flexibility in receiver placement, which will ease technology insertion. We have developed a concept demonstration using a high-speed visible-band silicon PIN photodiode and a high-efficiency visible LED operating at a data rate up to 4 Mb/sec. In designing an internal IR wireless bus, we have characterized various candidate materials, emitters, and geometries, assuming a single reflection. Thus, we have measured the bidirectional reflectance distribution function (BRDF) for five different materials characteristic of typical spacecraft structures, which range from nearly Lambertian to highly specular. We have fit our data to empirical BRDF functions and modeled the detected irradiance anywhere in the plane of incidence for a divergent emitter. We have also determined the angular limits on the link geometry to remain within the required bit error rate by determining the received signal-to-noise ratio for minimum values of irradiance received at the detector.

  6. Atomic characterization of Au clusters in vapor-liquid-solid grown silicon nanowires

    SciTech Connect

    Chen, Wanghua; Roca i Cabarrocas, Pere; Pareige, Philippe; Castro, Celia; Xu, Tao; Grandidier, Bruno; Stiévenard, Didier

    2015-09-14

    By correlating atom probe tomography with other conventional microscope techniques (scanning electron microscope, scanning transmission electron microscope, and scanning tunneling microscopy), the distribution and composition of Au clusters in individual vapor-liquid-solid grown Si nanowires is investigated. Taking advantage of the characteristics of atom probe tomography, we have developed a sample preparation method by inclining the sample at certain angle to characterize the nanowire sidewall without using focused ion beam. With three-dimensional atomic scale reconstruction, we provide direct evidence of Au clusters tending to remain on the nanowire sidewall rather than being incorporated into the Si nanowires. Based on the composition measurement of Au clusters (28% ± 1%), we have demonstrated the supersaturation of Si atoms in Au clusters, which supports the hypothesis that Au clusters are formed simultaneously during nanowire growth rather than during the cooling process.

  7. BINARY QUASARS IN THE SLOAN DIGITAL SKY SURVEY: EVIDENCE FOR EXCESS CLUSTERING ON SMALL SCALES

    SciTech Connect

    Hennawi, J F; Strauss, M A; Oguri, M; Inada, N; Richards, G T; Pindor, B; Schneider, D P; Becker, R H; Gregg, M D; Hall, P B; Johnston, D E; Fan, X; Burles, S; Schlegel, D J; Gunn, J E; Lupton, R; Bahcall, N A; Brunner, R J; Brinkman, J

    2005-11-10

    We present a sample of 218 new quasar pairs with proper transverse separations R{sub prop} < 1 h{sup -1} Mpc over the redshift range 0.5 < z < 3.0, discovered from an extensive follow up campaign to find companions around the Sloan Digital Sky Survey and 2dF Quasar Redshift Survey quasars. This sample includes 26 new binary quasars with separations R{sub prop} < 50 h{sup -1} kpc ({theta} < 10''), more than doubling the number of such systems known. We define a statistical sample of binaries selected with homogeneous criteria and compute its selection function, taking into account sources of incompleteness. The first measurement of the quasar correlation function on scales 10 h{sup -1} kpc < R{sub prop} < 400 h{sup -1} kpc is presented. For R{sub prop} {approx}< 40 h{sup -1} kpc, we detect an order of magnitude excess clustering over the expectation from the large scale (R{sub prop} {approx}> 3 h{sup -1} Mpc) quasar correlation function, extrapolated down as a power law to the separations probed by our binaries. The excess grows to {approx}30 at R{sub prop} {approx} 10 h{sup -1} kpc, and provides compelling evidence that the quasar autocorrelation function gets progressively steeper on sub-Mpc scales. This small scale excess can likely be attributed to dissipative interaction events which trigger quasar activity in rich environments. Recent small scale measurements of galaxy clustering and quasar-galaxy clustering are reviewed and discussed in relation to our measurement of small scale quasar clustering.

  8. Characterisation of a cobalt-60 small-beam animal irradiator using a realtime silicon pixelated detector

    NASA Astrophysics Data System (ADS)

    Porumb, C. S.; Davies, J. B.; Perevertaylo, V.; Rosenfeld, A. B.; Petasecca, M.

    2016-04-01

    The paper presents a study performed by the Centre for Medical Radiation Physics (CMRP) using a high spatial and temporal resolution silicon pixelated detector named MagicPlate-512. The study focuses on the characterisation of three pencil beams from a low-dose rate, 6 TBq, cobalt-60 source, in terms of percentage depth dose, beam profiles, output factor and shutter timing. Where applicable, the findings were verified against radiochromic EBT3 film and ionization chambers. It was found that the results of the MagicPlate-512 and film agreed within 0.9 mm for penumbra and full-width at half-maximum measurements of the beam profiles, and within 0.75% for percentage depth dose study. The dose rate of the cobalt-60 source was determined to be (10.65 ± 0.03) cGy/min at 1.5 cm depth in Solid Water. A significant asymmetry of the small pencil beam profile was found, which is due to the irregular machining of the small collimator. The average source shutter speed was calculated to be 26 cm/s. The study demonstrates that the MagicPlate-512 dosimetry system, developed at CMRP, is capable of beam characterisation even in cases of very low dose rate sources.

  9. Small effect of water on upper-mantle rheology based on silicon self-diffusion coefficients.

    PubMed

    Fei, Hongzhan; Wiedenbeck, Michael; Yamazaki, Daisuke; Katsura, Tomoo

    2013-06-13

    Water has been thought to affect the dynamical processes in the Earth's interior to a great extent. In particular, experimental deformation results suggest that even only a few tens of parts per million of water by weight enhances the creep rates in olivine by orders of magnitude. However, those deformation studies have limitations, such as considering only a limited range of water concentrations and very high stresses, which might affect the results. Rock deformation can also be understood as an effect of silicon self-diffusion, because the creep rates of minerals at temperatures as high as those in the Earth's interior are limited by self-diffusion of the slowest species. Here we experimentally determine the silicon self-diffusion coefficient DSi in forsterite at 8 GPa and 1,600 K to 1,800 K as a function of water content CH2O from less than 1 to about 800 parts per million of water by weight, yielding the relationship, DSi ≈ (CH2O)(1/3). This exponent is strikingly lower than that obtained by deformation experiments (1.2; ref. 7). The high nominal creep rates in the deformation studies under wet conditions may be caused by excess grain boundary water. We conclude that the effect of water on upper-mantle rheology is very small. Hence, the smooth motion of the Earth's tectonic plates cannot be caused by mineral hydration in the asthenosphere. Also, water cannot cause the viscosity minimum zone in the upper mantle. And finally, the dominant mechanism responsible for hotspot immobility cannot be water content differences between their source and surrounding regions. PMID:23765497

  10. Internal electric fields in small water clusters [(H2O)n; n = 2-6].

    PubMed

    Sen, Saumik; Boda, Manjusha; Venkat Lata, S; Naresh Patwari, G

    2016-06-22

    The electric field experienced by a water molecule within a water cluster depends on its position relative to the rest of the water molecules. The stabilization energies and the red-shifts in the donor O-H stretching vibrations in the water clusters increase with the cluster size concomitant with the increase in the electric field experienced by the donor O-H of a particular water molecule due to the hydrogen bonding network. The red-shifts in O-H stretching frequencies show a spread of about ±100 cm(-1) against the corresponding electric fields. Deviations from linearity were marked in the region of 100-160 MV cm(-1), which can be attributed to the strain in the hydrogen bonding network, especially for structures with DDAA and DDA motifs. The linear Stark effect holds up to 200 MV cm(-1) of internal electric field for the average red-shifts in the O-H stretching frequencies, with a Stark tuning rate of 2.4 cm(-1) (MV cm(-1))(-1), suggesting the validity of the classical model in small water clusters. PMID:27270616

  11. Hydrolysis of Sulfur Dioxide in Small Clusters of Sulfuric Acid: Mechanistic and Kinetic Study.

    PubMed

    Liu, Jingjing; Fang, Sheng; Wang, Zhixiu; Yi, Wencai; Tao, Fu-Ming; Liu, Jing-Yao

    2015-11-17

    The deposition and hydrolysis reaction of SO2 + H2O in small clusters of sulfuric acid and water are studied by theoretical calculations of the molecular clusters SO2-(H2SO4)n-(H2O)m (m = 1,2; n = 1,2). Sulfuric acid exhibits a dramatic catalytic effect on the hydrolysis reaction of SO2 as it lowers the energy barrier by over 20 kcal/mol. The reaction with monohydrated sulfuric acid (SO2 + H2O + H2SO4 - H2O) has the lowest energy barrier of 3.83 kcal/mol, in which the cluster H2SO4-(H2O)2 forms initially at the entrance channel. The energy barriers for the three hydrolysis reactions are in the order SO2 + (H2SO4)-H2O > SO2 + (H2SO4)2-H2O > SO2 + H2SO4-H2O. Furthermore, sulfurous acid is more strongly bonded to the hydrated sulfuric acid (or dimer) clusters than the corresponding reactant (monohydrated SO2). Consequently, sulfuric acid promotes the hydrolysis of SO2 both kinetically and thermodynamically. Kinetics simulations have been performed to study the importance of these reactions in the reduction of atmospheric SO2. The results will give a new insight on how the pre-existing aerosols catalyze the hydrolysis of SO2, leading to the formation and growth of new particles. PMID:26450714

  12. Theoretical study of IR and photoelectron spectra of small gallium-arsenide clusters

    SciTech Connect

    Pouchan, Claude; Marchal, Rémi; Hayashi, Shinsuke

    2015-01-22

    Relative stabilities of small Ga{sub n}As{sub m} clusters, as well as their structural electronic and vibrational properties, were computed and analysed using a CCSD(T) reference method since experimental data in this area are sparse or unknown. With the aim of investigating larger clusters, we explored several DFT functionals and basis sets able to mimic the reliable CCSD(T) approach. Among them, the PBE0/SBKJC+sp,d appears as the most efficient to describe the structural and vibrational properties since average differences of about 0.042Å and 5.1cm{sup −1} were obtained for bond lengths and fundamental vibrational frequencies, respectively for the first small clusters [1] of the series found from our GSAM method [2]. As further test, this model is used in order to investigate and revisit an experimental IR spectrum of Ga{sub n}As{sub m} mixture previously published by Li et al. [3]. More complicated is the difficulty which arises in the electronic description due to the presence of numerous low lying electronic states nearly degenerated to correctly describe the electronic structure. The case of Ga{sub 2}As will be discussed and the photoelectron spectra of the Ga{sub 2}As anion reanalyzed on the ground of our calculations [4] comparatively to the experimental spectra obtained by Neumark and co-workers [5].

  13. Method and apparatus for detecting and/or imaging clusters of small scattering centers in the body

    DOEpatents

    Perez-Mendez, V.; Sommer, F.G.

    1982-07-13

    An ultrasonic method and apparatus are provided for detecting and imaging clusters of small scattering centers in the breast wherein periodic pulses are applied to an ultrasound emitting transducer and projected into the body, thereafter being received by at least one receiving transducer positioned to receive scattering from the scattering center clusters. The signals are processed to provide an image showing cluster extent and location. 6 figs.

  14. Method and apparatus for detecting and/or imaging clusters of small scattering centers in the body

    DOEpatents

    Perez-Mendez, Victor; Sommer, Frank G.

    1982-01-01

    An ultrasonic method and apparatus are provided for detecting and imaging clusters of small scattering centers in the breast wherein periodic pulses are applied to an ultrasound emitting transducer and projected into the body, thereafter being received by at least one receiving transducer positioned to receive scattering from the scattering center clusters. The signals are processed to provide an image showing cluster extent and location.

  15. Diffusion and transformation kinetics of small helium clusters in bulk tungsten

    NASA Astrophysics Data System (ADS)

    Perez, Danny; Vogel, Thomas; Uberuaga, Blas P.

    2014-07-01

    The production of energy through nuclear fusion poses serious challenges related to the stability and performance of materials in extreme conditions. In particular, the constant bombardment of the walls of the reactor with high doses of He ions is known to lead to deleterious changes in their microstructures. These changes follow from the aggregation of He into bubbles that can grow and blister, potentially leading to the contamination of the plasma, or to the degradation of their mechanical properties. We computationally study the behavior of small clusters of He atoms in W in conditions relevant to fusion energy production. Using a wide range of techniques, we investigate the thermodynamics of the clusters and their kinetics in terms of diffusivity, growth, and breakup, as well as mutation into nanobubbles. Our study provides the essential ingredients to model the early stages of He exposure leading up to the nucleation of He bubbles.

  16. A cluster of Hodgkin's disease in a small community: evidence for environmental factors.

    PubMed

    Schwartz, R S; Callen, J P; Silva, J

    1978-07-01

    A cluster of Hodgkin's disease (HD) cases occurred in a small rural town of 1250 people. Ten cases of HD and three cases of non-Hodgkin's lymphoma were identified within or linked to this town since 1954. This town therefore had an average annual incidence and mortality for HD of 29.3 and 16.7 cases per 100,000 population, respectively. Most cases of HD demonstrated case-contact associations, and a distinct geographic distribution. The data suggested that there was an environmental agent responsible for the elevated rates of HD. One unique aspect of this cluster is that this town has only one industry, a large grain elevator. The cases closely surrounded this elevator. We postulate that residents of the town are subject to chronic immune stimulation from mitogenic substances in this environment. These agents may alter immunity in the residents of this community and predispose them to acquiring HD. PMID:685972

  17. The Very Small Scale Clustering of SDSS-II and SDSS-III Galaxies

    NASA Astrophysics Data System (ADS)

    Piscionere, Jennifer

    2015-01-01

    We measure the angular clustering of galaxies from the Sloan Digital Sky Survey Data Release 7 in order to probe the spatial distribution of satellite galaxies within their dark matter halos. Specifically, we measure the angular correlation function on very small scales (7 - 320‧‧) in a range of luminosity threshold samples (absolute r-band magnitudes of -18 up to -21) that are constructed from the subset of SDSS that has been spectroscopically observed more than once (the so-called plate overlap region). We choose to measure angular clustering in this reduced survey footprint in order to minimize the effects of fiber collision incompleteness, which are otherwise substantial on these small scales. We model our clustering measurements using a fully numerical halo model that populates dark matter halos in N-body simulations to create realistic mock galaxy catalogs. The model has free parameters that specify both the number and spatial distribution of galaxies within their host halos. We adopt a flexible density profile for the spatial distribution of satellite galaxies that is similar to the dark matter Navarro-Frenk-White (NFW) profile, except that the inner slope is allowed to vary. We find that the angular clustering of our most luminous samples (Mr < -20 and -21) suggests that luminous satellite galaxies have substantially steeper inner density profiles than NFW. Lower luminosity samples are less constraining, however, and are consistent with satellite galaxies having shallow density profiles. Our results confirm the findings of Watson et al. (2012) while using different clustering measurements and modeling methodology. With the new SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS; Dawson et al., 2013), we can measure how the same class of galaxy evolves over time. The BOSS CMASS sample is of roughly constant stellar mass and number density out to z ˜ 0.6. The clustering of these samples appears to evolve very little with redshift, and each of the

  18. Formation of aluminum films on silicon by ion beam deposition: A comparison with ionized cluster beam deposition

    SciTech Connect

    Zuhr, R.A.; Haynes, T.E.; Galloway, M.D. ); Tanaka, S.; Yamada, A.; Yamada, I. . Ion Beam Engineering Lab.)

    1990-01-01

    The direct ion beam deposition (IBD) technique has been used to study the formation of oriented aluminum films on single crystal silicon substrates. In the IBD process, thin film growth is accomplished by decelerating a magnetically-analyzed ion beam to low energies (10--200 eV) for direct deposition onto the substrate under UHV conditions. The energy of the incident ions can be selected to provide the desired growth conditions, and the mass analysis ensures good beam purity. The aluminum on silicon system is one which has been studied extensively by ionized cluster beam (ICB) deposition. In this work, we have studied the formation of such films by IBD with emphasis on the effects of ion energy, substrate temperature, and surface cleanliness. Oriented films have been grown on Si(111) at temperatures from 40{degree} to 300{degree}C and with ion energies from 30 to 120 eV per ion. Completed films were analyzed by ion scattering, x-ray diffraction, scanning electron microscopy, and optical microscopy. Results achieved for thin films grown by IBD are compared with results for similar films grown by ICB deposition. 15 refs., 3 figs.

  19. Structural Evolution of Anionic Silicon Clusters SiN (20≤N≤45)

    SciTech Connect

    Bai, Jaeil; Cui, Lifeng; Wang, Jin; Yoo, Soohaeng; Li, Xi; Jellinek, Julius; Koehler, Christa; Frauenheim, Thomas; Wang, Lai S.; Zeng, Xiao Cheng

    2006-01-26

    Results of a combined photoelectron spectroscopy and first-principles density-functional study of SiN - clusters in the size range 20 e N e 45 are reported and discussed. Evidence for a prolate-to-near-spherical shape transition at N 27 is presented. It is shown that the tricapped-trigonal-prism (TTP) structural motif Si9 found in most low-lying clusters SiN -, 9 e N e 19, is replaced or augmented by a series of structural motifs consisting of a bulklike ?adamantane? fragment plus a magic-number cluster (Si6, Si7, Si10) or TTP Si9 in low-lying prolate clusters SiN -, N g 20. For 28 e N e 45, almost all low-lying near-spherical clusters SiN -adopt ?stuffed-cage?-like structures where the cages are homologous to carbon fullerenes in the sense that they are composed of only five- and six-membered rings. However the arrangement of the ?stuffing? atoms is not yet diamondlike.

  20. The changes in small metal cluster size with adsorption Be13Xn, X = H, O, S, Cl and F

    NASA Technical Reports Server (NTRS)

    Bauschlicher, C. W., Jr.

    1985-01-01

    The Be-Be and Be-adsorbate distances are optimized for small Be13Xn clusters,s assuming only two independent degrees of freedom. Results for chemisorption into the three-fold hollows are quite similar to those found for small metal clusters on supports. It is predicted that Cl and F will have the same effect on the metal-metal bond lengths, and so will O and S.

  1. Trapping of hydrogen atoms inside small beryllium clusters and their ions

    NASA Astrophysics Data System (ADS)

    Naumkin, F. Y.; Wales, D. J.

    2016-08-01

    Structure, stability and electronic properties are evaluated computationally for small Ben (n = 5-9) cluster cages accommodating atomic H inside and forming core-shell species. These parameters are predicted to vary significantly upon insertion of H, for ionic derivatives, and with the system size. In particular, the energy barrier for H-atom exit from the cage changes significantly for ions compared to the neutral counterparts. The corresponding effects predicted for cage assemblies suggest the possibility of efficient charge-control of hydrogen release. This, together with a high capacity for storing hydrogen in extended such assemblies might indicate a possible way towards feasible hydrogen-storage solutions.

  2. Effect of three-body interactions on the structure of small clusters

    NASA Technical Reports Server (NTRS)

    Halicioglu, T.; White, P. J.

    1980-01-01

    Minimum energy configurations of microclusters (up to six atoms) have been calculated using two- and three-body interactions. Structural changes were parametrically analyzed as a function of the intensity of three-body forces. The results are qualitative in nature; they indicate, however, that three-body interactions play an important role in the equilibrium structure of microclusters. The effect of the intensity of the three-body interactions on the structure of small clusters is not manifested in a continuous manner. Rather, changes in the energetically most stable structure occur abruptly. The results are in qualitative agreement with experimental observations as well as other calculations.

  3. In situ investigation of the mobility of small gold clusters on cleaved MgO surfaces

    NASA Technical Reports Server (NTRS)

    Metois, J. J.; Heinemann, K.; Poppa, H.

    1976-01-01

    The mobility of small clusters of gold (about 10 A in diameter) on electron-beam-cleaved MgO surfaces was studied by in situ transmission electron microscopy under controlled vacuum and temperature conditions. During the first 10 min following a deposition at room temperature, over 10 per cent of the crystallites moved over short distances (about 20 A) discontinuously, with a velocity greater than 150 A/sec. Eighty per cent of the mobility events were characterized by the avoidance of proximity of other crystallites, and this was tentatively explained as the result of repulsive elastic forces between the interacting crystallites.

  4. The Formation of Clusters and Nanocrystals in Er-Implanted Hexagonal Silicon Carbide

    NASA Astrophysics Data System (ADS)

    Kaiser, U.; Muller, D. A.; Chuvilin, A.; Pasold, G.; Witthuhn, W.

    2004-04-01

    Impurity atom cluster and nanocrystal formation in Er-implanted hexagonal SiC were studied using TEM and HAADF-STEM. Short interstitial loops were initially observed to form in the as-implanted layers. After annealing at 1600°C extended matrix defects (wide interstitial loops and voids), Er atom clusters and nanocrystals grew. The wide interstitial loops act as strong sinks capturing diffusing dopants that gather first in lines, then planes, and finally in three-dimensional ErSi2 nanocrystals. The unstrained nanocrystals have a hill-like shape and only two polarity-dependent orientations with respect to the matrix. One-, two-, and three-dimensional Er atom clusters were also identified. For the case of Ge implantation, again the wide interstitial loops act as sinks for the implanted Ge, representing the seeds of the nanocrystal.

  5. Evolution of nanoripples on silicon by gas cluster-ion irradiation

    SciTech Connect

    Lozano, Omar; Chen, Q. Y.; Wadekar, P. V.; Chinta, P. V.; Tilakaratne, B. P.; Wang, X. M.; Wijesundera, D.; Chu, W. K.; Seo, H. W.; Tu, L. W.; Ho, N. J.

    2013-06-15

    Si wafers of (100), (110) and (111) orientations were bombarded by gas cluster ion beam (GCIB) of 3000 Ar-atoms/cluster on average at a series of angles. Similar surface morphology ripples developed in different nanoscales. A simple scaling functional satisfactorily describe the roughness and wavelength of the ripple patterns as a function of dosage and angle of incidence. The ripples are formed orthogonal to the incident cluster-ions at large off-normal angles. An ellipsoidal pattern was created by two consecutive irradiations incident in mutually orthogonal directions with unequal exposure times between each irradiation, from 7:1 to 10:1, beyond which the original ripple imprints would be over-written. This work was inspired by use of the ripples to seed growth of controlled nanostructures without patterning by lithography or predeposition of catalysts.

  6. Ca II Triplet Spectroscopy of Small Magellanic Cloud Red Giants. III. Abundances and Velocities for a Sample of 14 Clusters

    NASA Astrophysics Data System (ADS)

    Parisi, M. C.; Geisler, D.; Clariá, J. J.; Villanova, S.; Marcionni, N.; Sarajedini, A.; Grocholski, A. J.

    2015-05-01

    We obtained spectra of red giants in 15 Small Magellanic Cloud (SMC) clusters in the region of the Ca ii lines with FORS2 on the Very Large Telescope. We determined the mean metallicity and radial velocity with mean errors of 0.05 dex and 2.6 km s-1, respectively, from a mean of 6.5 members per cluster. One cluster (B113) was too young for a reliable metallicity determination and was excluded from the sample. We combined the sample studied here with 15 clusters previously studied by us using the same technique, and with 7 clusters whose metallicities determined by other authors are on a scale similar to ours. This compilation of 36 clusters is the largest SMC cluster sample currently available with accurate and homogeneously determined metallicities. We found a high probability that the metallicity distribution is bimodal, with potential peaks at -1.1 and -0.8 dex. Our data show no strong evidence of a metallicity gradient in the SMC clusters, somewhat at odds with recent evidence from Ca ii triplet spectra of a large sample of field stars. This may be revealing possible differences in the chemical history of clusters and field stars. Our clusters show a significant dispersion of metallicities, whatever age is considered, which could be reflecting the lack of a unique age-metallicity relation in this galaxy. None of the chemical evolution models currently available in the literature satisfactorily represents the global chemical enrichment processes of SMC clusters.

  7. Calculation of the cluster size distribution functions and small-angle neutron scattering data for C60/N-methylpyrrolidone

    NASA Astrophysics Data System (ADS)

    Tropin, T. V.; Jargalan, N.; Avdeev, M. V.; Kyzyma, O. A.; Sangaa, D.; Aksenov, V. L.

    2014-01-01

    The aggregate growth in a C60/N-methylpyrrolidone (NMP) solution has been considered in the framework of the approach developed earlier for describing the cluster growth kinetics in fullerene polar solutions. The final cluster size distribution functions in model solutions have been estimated for two fullerene aggregation models including the influence of complex formation on the cluster growth using extrapolations of the characteristics of the cluster state and distribution parameters. Based on the obtained results, the model curves of small-angle neutron scattering have been calculated for a C60/NMP solution at various values of the model parameters.

  8. Structural and electronic properties of small CuO m clusters

    NASA Astrophysics Data System (ADS)

    Pouillon, Y.; Massobrio, C.

    2004-03-01

    The bonding between copper and oxygen atoms and its evolution with size has motivated extensive photoelectron spectroscopy measurements (see H. Wu, S. Desai, L.-S. Wang, J. Phys. Chem. A, 101 (1997) 2103-2777). Despite the small sizes involved in the experimental work carried out so far, the structure of the isomers is far from being elucidated. To go beyond qualitative interpretations, we have performed structural optimizations by using the first-principles molecular dynamics framework. The calculations on copper oxide clusters presented here are carried out within density functional theory (DFT), with a plane-wave basis set and generalized gradient corrections. Our results show that except in one case the CuO3 cluster takes a planar geometry, one of these isomers being an ozonide. The most stable isomer of CuO4 also exhibits planar geometry. Results obtained for CuO6 show that the symmetries deduced from the experiments do not correspond to the most stable forms, and are even unstable in some cases. More generally, the three largest clusters in the series are made of the structural blocks corresponding to the shape of the smaller isomers. Ozonides are favoured as the number of atoms increases.

  9. Structural and electronic properties of small bimetallic Ag-Cu clusters

    NASA Astrophysics Data System (ADS)

    Kilimis, D. A.; Papageorgiou, D. G.

    2010-01-01

    The structural and electronic properties of small gas-phase AgmCun clusters with m+n=2-5 atoms are investigated using spin-polarized density functional theory. The LANL2DZ effective core potential and the corresponding basis set are employed while the performance of several exchange-correlation functionals is assessed. For a given cluster size all possible compositions are subject to optimization using a variety of initial structures. The geometry, binding energy, relative stability, ionization potential, electron affinity and HOMO-LUMO gap are reported for the lowest energy structure of every cluster size and composition. The results show that planar structures are favored, triangular for trimers, rhombic for tetramers and trapezoidal for pentamers. Moreover, for tetramers and pentamers we found that silver atoms demonstrate a clear tendency to occupy edge positions. The calculation of electronic properties indicates that although all exchange-correlation functionals predict the same trends, the choice of method is crucial concerning the final quantitative results.

  10. Theoretical Study of the Spin Competition in Small-Sized Al Clusters.

    PubMed

    López-Estrada, Omar; Orgaz, Emilio

    2015-12-10

    Stern-Gerlach (SG) experiments on aluminum clusters indicate that some small-sized aggregates exhibit a deflection signal consistent with the existence of magnetic moments. However, in the particular case of Al6 and Al8 clusters, electronic structure investigations show ambiguity on the 0 K ground spin state. In this work extensive computations of the electronic structure have been carried out in order to determine the ground state of these structures. Electron correlation has been introduced at MP2, MP4, and CCSD(T) theory level as well as by DFT computations with different density functionals. DFT-based Born-Oppenheimer molecular dynamics results at different simulation temperatures complete this investigation. One of our main conclusions is that singlet spin states are systematically the more stable configuration at 0 K. These Al clusters exhibit almost degenerate electronic structures at singlet and triplet spin states. The geometries are similar, and the paths connecting both structures allow an intersystem crossing through a spin-orbit coupling mechanism, indicating a dynamical interchange of both spin states at finite temperatures. PMID:26583532

  11. On the structural landscape in endohedral silicon and germanium clusters, M@Si12 and M@Ge12.

    PubMed

    Goicoechea, José M; McGrady, John E

    2015-04-21

    Amongst the endohedral clusters of the tetrel elements, M@En, the 12-vertex species are unique in that three completely different geometries, the icosahedron (Ih, [Ni@Pb12](2-)), the hexagonal prism (HP, Cr@Si12) and the bicapped pentagonal prism (BPP, [Ru@Ge12](3-)) have been identified in stable molecules. We explore here the origins of this structural diversity by comparing stability patterns across isovalent and isoelectronic series, M@Si12, M@Ge12 and [M@Ge12](3-). The BPP structure dominates the structural landscape for high valence electron counts (57-60) while the HP has a rather narrower window of stability around the 54-56 count. Moreover the preference for an HP structure is unique to silicon: in no case is a rigorously D6h-symmetric structure the global minimum for M@Ge12. Distortions from the high-symmetry limits, where present, can be traced to degeneracies or near-degeneracies in the frontier orbital domains. In all cases the structure adopted is that which maximizes the delocalization of electron density between the metal and the cluster cage, such that both components attain stable electronic configurations. PMID:25636138

  12. Theoretical study of small sodium-potassium alloy clusters through genetic algorithm and quantum chemical calculations.

    PubMed

    Silva, Mateus X; Galvão, Breno R L; Belchior, Jadson C

    2014-05-21

    Genetic algorithm is employed to survey an empirical potential energy surface for small Na(x)K(y) clusters with x + y ≤ 15, providing initial conditions for electronic structure methods. The minima of such empirical potential are assessed and corrected using high level ab initio methods such as CCSD(T), CR-CCSD(T)-L and MP2, and benchmark results are obtained for specific cases. The results are the first calculations for such small alloy clusters and may serve as a reference for further studies. The validity and choice of a proper functional and basis set for DFT calculations are then explored using the benchmark data, where it was found that the usual DFT approach may fail to provide the correct qualitative result for specific systems. The best general agreement to the benchmark calculations is achieved with def2-TZVPP basis set with SVWN5 functional, although the LANL2DZ basis set (with effective core potential) and SVWN5 functional provided the most cost-effective results. PMID:24691391

  13. Phase synchronization of bursting neurons in clustered small-world networks

    NASA Astrophysics Data System (ADS)

    Batista, C. A. S.; Lameu, E. L.; Batista, A. M.; Lopes, S. R.; Pereira, T.; Zamora-López, G.; Kurths, J.; Viana, R. L.

    2012-07-01

    We investigate the collective dynamics of bursting neurons on clustered networks. The clustered network model is composed of subnetworks, each of them presenting the so-called small-world property. This model can also be regarded as a network of networks. In each subnetwork a neuron is connected to other ones with regular as well as random connections, the latter with a given intracluster probability. Moreover, in a given subnetwork each neuron has an intercluster probability to be connected to the other subnetworks. The local neuron dynamics has two time scales (fast and slow) and is modeled by a two-dimensional map. In such small-world network the neuron parameters are chosen to be slightly different such that, if the coupling strength is large enough, there may be synchronization of the bursting (slow) activity. We give bounds for the critical coupling strength to obtain global burst synchronization in terms of the network structure, that is, the probabilities of intracluster and intercluster connections. We find that, as the heterogeneity in the network is reduced, the network global synchronizability is improved. We show that the transitions to global synchrony may be abrupt or smooth depending on the intercluster probability.

  14. Evaluation of Matrix9 silicon photomultiplier array for small-animal PET

    PubMed Central

    Du, Junwei; Schmall, Jeffrey P.; Yang, Yongfeng; Di, Kun; Roncali, Emilie; Mitchell, Gregory S.; Buckley, Steve; Jackson, Carl; Cherry, Simon R.

    2015-01-01

    Purpose: The MatrixSL-9-30035-OEM (Matrix9) from SensL is a large-area silicon photomultiplier (SiPM) photodetector module consisting of a 3 × 3 array of 4 × 4 element SiPM arrays (total of 144 SiPM pixels) and incorporates SensL’s front-end electronics board and coincidence board. Each SiPM pixel measures 3.16 × 3.16 mm2 and the total size of the detector head is 47.8 × 46.3 mm2. Using 8 × 8 polished LSO/LYSO arrays (pitch 1.5 mm) the performance of this detector system (SiPM array and readout electronics) was evaluated with a view for its eventual use in small-animal positron emission tomography (PET). Methods: Measurements of noise, signal, signal-to-noise ratio, energy resolution, flood histogram quality, timing resolution, and array trigger error were obtained at different bias voltages (28.0–32.5 V in 0.5 V intervals) and at different temperatures (5 °C–25 °C in 5 °C degree steps) to find the optimal operating conditions. Results: The best measured signal-to-noise ratio and flood histogram quality for 511 keV gamma photons were obtained at a bias voltage of 30.0 V and a temperature of 5 °C. The energy resolution and timing resolution under these conditions were 14.2% ± 0.1% and 4.2 ± 0.1 ns, respectively. The flood histograms show that all the crystals in the 1.5 mm pitch LSO array can be clearly identified and that smaller crystal pitches can also be resolved. Flood histogram quality was also calculated using different center of gravity based positioning algorithms. Improved and more robust results were achieved using the local 9 pixels for positioning along with an energy offset calibration. To evaluate the front-end detector readout, and multiplexing efficiency, an array trigger error metric is introduced and measured at different lower energy thresholds. Using a lower energy threshold greater than 150 keV effectively eliminates any mispositioning between SiPM arrays. Conclusions: In summary, the Matrix9 detector system can resolve

  15. WFPC2 Observations of Star Clusters in the Magellanic Clouds. Report 2; The Oldest Star Clusters in the Small Magellanic Cloud

    NASA Technical Reports Server (NTRS)

    Mighell, Kenneth J.; Sarajedini, Ata; French, Rica S.

    1998-01-01

    We present our analysis of archival Hubble Space Telescope Wide Field Planetary Camera 2 (WFPC2) observations in F45OW ( approximately B) and F555W (approximately V) of the intermediate-age populous star clusters NGC 121, NGC 339, NGC 361, NGC 416, and Kron 3 in the Small Magellanic Cloud. We use published photometry of two other SMC populous star clusters, Lindsay 1 and Lindsay 113, to investigate the age sequence of these seven populous star clusters in order to improve our understanding of the formation chronology of the SMC. We analyzed the V vs B-V and M(sub V) vs (B-V)(sub 0) color-magnitude diagrams of these populous Small Magellanic Cloud star clusters using a variety of techniques and determined their ages, metallicities, and reddenings. These new data enable us to improve the age-metallicity relation of star clusters in the Small Magellanic Cloud. In particular, we find that a closed-box continuous star-formation model does not reproduce the age-metallicity relation adequately. However, a theoretical model punctuated by bursts of star formation is in better agreement with the observational data presented herein.

  16. THE CLUSTERED NATURE OF STAR FORMATION. PRE-MAIN-SEQUENCE CLUSTERS IN THE STAR-FORMING REGION NGC 602/N90 IN THE SMALL MAGELLANIC CLOUD

    SciTech Connect

    Gouliermis, Dimitrios A.; Gennaro, Mario; Schmeja, Stefan; Dolphin, Andrew E.; Tognelli, Emanuele; Prada Moroni, Pier Giorgio

    2012-03-20

    Located at the tip of the wing of the Small Magellanic Cloud (SMC), the star-forming region NGC 602/N90 is characterized by the H II nebular ring N90 and the young cluster of pre-main-sequence (PMS) and early-type main-sequence stars NGC 602, located in the central area of the ring. We present a thorough cluster analysis of the stellar sample identified with Hubble Space Telescope/Advanced Camera for Surveys in the region. We show that apart from the central cluster low-mass PMS stars are congregated in 13 additional small, compact sub-clusters at the periphery of NGC 602, identified in terms of their higher stellar density with respect to the average background density derived from star counts. We find that the spatial distribution of the PMS stars is bimodal, with an unusually large fraction ({approx}60%) of the total population being clustered, while the remaining is diffusely distributed in the intercluster area, covering the whole central part of the region. From the corresponding color-magnitude diagrams we disentangle an age difference of {approx}2.5 Myr between NGC 602 and the compact sub-clusters, which appear younger, on the basis of comparison of the brighter PMS stars with evolutionary models, which we accurately calculated for the metal abundance of the SMC. The diffuse PMS population appears to host stars as old as those in NGC 602. Almost all detected PMS sub-clusters appear to be centrally concentrated. When the complete PMS stellar sample, including both clustered and diffused stars, is considered in our cluster analysis, it appears as a single centrally concentrated stellar agglomeration, covering the whole central area of the region. Considering also the hot massive stars of the system, we find evidence that this agglomeration is hierarchically structured. Based on our findings, we propose a scenario according to which the region NGC 602/N90 experiences an active clustered star formation for the last {approx}5 Myr. The central cluster NGC 602 was

  17. Physico-chemical treatment of wastewater from clusters of small scale cotton textile units.

    PubMed

    Pathe, P P; Biswas, A K; Rao, N N; Kaul, S N

    2005-03-01

    Small scale industries can not own individual wastewater treatment facility due to non-availability of land and skilled manpower for operation and maintenance of wastewater treatment plants. A centralized wastewater treatment facility for clusters of small scale industries is appropriate. This concept is gaining popularity in recent years. In India, various textile process operations are undertaken by individual small scale units. The wastewater generated at these units is conveyed to a common effluent treatment facility comprising of equalization, flocculation-clarification, activated sludge process, secondary clarification and finally discharge into inland surface water bodies. The wastewater from small scale cotton textile processing units was highly coloured and alkaline with average BOD and COD concentration of 205 and 790 mg l(-1), respectively. Due to the presence of several dyes, particularly reactive dyes, the biological treatment is often found less effective. Therefore, applicability of various physico-chemical treatment methods needs to be investigated in pursuit of an alternative to biological treatment of textile wastewater. A physico-chemical treatment scheme, involving chemical coagulation-sedimentation, dual media filtration, activated carbon adsorption followed by chemical oxidation was investigated in this paper. The quality of final treated wastewater in terms of BOD and COD was 18-24 and 230-240 mg l(-1), respectively through this scheme. A scheme of treatment comprising coagulation-sedimentation, dual media filtration, activated carbon, chemical oxidation may be considered as an alternative to biological treatment of textile wastewater. PMID:15881028

  18. Encapsulating Metal Clusters and Acid Sites within Small Voids: Synthetic Strategies and Catalytic Consequences

    NASA Astrophysics Data System (ADS)

    Goel, Sarika

    The selective encapsulation of metal clusters within zeolites can be used to prepare clusters that are uniform in diameter and to protect them against sintering and contact with feed impurities, while concurrently allowing active sites to select reactants based on their molecular size, thus conferring enzyme-like specificity to chemical catalysis. The apertures in small and medium-pore zeolites preclude the use of post-synthetic protocols to encapsulate the relevant metal precursors because cationic or anionic precursors with their charge-balancing double layer and gaseous complexes cannot diffuse through their windows or channels. We have developed general strategies to encapsulate metal clusters within small-pore zeolites by using metal precursors stabilized by ammonia or organic amine ligands, which stabilize metal precursors against their premature precipitation at the high temperature and pH conditions required for the hydrothermal synthesis of the target zeolite structures and favor interactions between metal precursors and incipient aluminosilicate nuclei during the self-assembly of microporous frameworks. When synthesis temperatures were higher than 400 K, available ligands were unable to prevent the premature precipitation of the metal precursors. In such cases, encapsulation was achieved instead via interzeolite transformations after successfully encapsulating metal precursors or clusters via post-synthesis exchange or ligand protection into parent zeolites and subsequently converting them into the target structures while retaining the encapsulated clusters or precursors. Such strategies led to the successful selective encapsulation of a wide range of metal clusters (Pt, Pd, Ru, Rh, Ir, Re, and Ag) within small-pore (SOD (sodalite), LTA (Linde type A (zeolite A)), GIS (gismondine), and ANA (analcime)) and medium-pore (MFI (ZSM-5)) zeolites. These protocols provide novel and diverse mechanism-based strategies for the design of catalysts with protected

  19. Finite temperature magnetic properties of small Fe chains and clusters on Pt(111)

    NASA Astrophysics Data System (ADS)

    Riemer, S.; Dorantes-Dávila, J.; Pastor, G. M.

    2016-04-01

    The magnetic properties of Fe chains and clusters on Pt(111) are investigated in the framework of a functional-integral theory of itinerant magnetism. The considered nanostructures show a ferromagnetic (FM) ground state with nearly saturated Fe local magnetic moments μFe0≃3.15 μB . In addition, small moments μPt0≃0.1 -0.3 μB are induced at the Pt substrate, which depend sensitively on the number of Fe atoms in their nearest-neighbor (NN) shell. The spin-fluctuation (SF) energies Δ Fl(ξ ) at the different atoms l are calculated as a function of the local exchange fields ξl, by using a real-space recursive expansion of the local Green's functions. Results for the temperature dependence of the average magnetization per atom μ¯N, local magnetic moments μl, and spin correlation functions γl k are derived. At the Fe atoms the dominant magnetic excitations are fluctuations of the local-moment orientations. The spin-flip energies Δ Fl(ξ ) in the deposited Fe clusters are found to be about 50 % smaller than in free-standing clusters of comparable size. This results in flatter SF-energy landscapes and in a weaker stability of the FM order at T >0 . The effective exchange interactions between the Fe local moments, which are derived from the electronic calculations, reveal competing FM and antiferromagnetic couplings at different distances. In contrast to Fe, the main spin excitations at the Pt atoms are fluctuations of the size of the induced local magnetic moments. The interplay between the different types of spin excitations and their effect on the temperature-dependent magnetic properties is discussed.

  20. Desmoplastic small round cell tumor with sphere-like clusters mimicking adenocarcinoma.

    PubMed

    Hattori, Yukinori; Yoshida, Akihiko; Sasaki, Naoshi; Shibuki, Yasuo; Tamura, Kenji; Tsuta, Koji

    2015-03-01

    Desmoplastic small round cell tumor (DSRCT) is a rare and aggressive neoplasm that predominantly affects young men. DSRCT often presents as multiple nodules on the serosal surface and is histologically categorized as a small round cell tumor. However, the cytological spectrum of DSRCT is not fully understood because of its rarity. Here, we report an unusual case of DSRCT that showed spheres of cells without stromal cores in pleural fluid cytology material, a finding that is typically associated with metastatic adenocarcinoma and mesothelioma. The specimen from a simultaneous needle biopsy showed the classic histology of DSRCT, comprising nests of small round cells set in desmoplasia. The diagnosis of DSRCT was further supported by immunohistochemical coexpression of cytokeratin and desmin, as well as Ewing sarcoma breakpoint region 1 gene rearrangement, which was determined by fluorescence in situ hybridization. The unusual cytological finding in this case illustrates a potential pitfall of the cytological diagnosis of pleural fluid or ascites. DSRCT should not be excluded from the differential diagnosis when sphere-like round cell clusters are observed in pleural or abdominal effusion, particularly in young male patients. PMID:24819999

  1. Small Launch Vehicle Design Approaches: Clustered Cores Compared with Multi-Stage Inline Concepts

    NASA Technical Reports Server (NTRS)

    Waters, Eric D.; Beers, Benjamin; Esther, Elizabeth; Philips, Alan; Threet, Grady E., Jr.

    2013-01-01

    In an effort to better define small launch vehicle design options two approaches were investigated from the small launch vehicle trade space. The primary focus was to evaluate a clustered common core design against a purpose built inline vehicle. Both designs focused on liquid oxygen (LOX) and rocket propellant grade kerosene (RP-1) stages with the terminal stage later evaluated as a LOX/methane (CH4) stage. A series of performance optimization runs were done in order to minimize gross liftoff weight (GLOW) including alternative thrust levels, delivery altitude for payload, vehicle length to diameter ratio, alternative engine feed systems, re-evaluation of mass growth allowances, passive versus active guidance systems, and rail and tower launch methods. Additionally manufacturability, cost, and operations also play a large role in the benefits and detriments for each design. Presented here is the Advanced Concepts Office's Earth to Orbit Launch Team methodology and high level discussion of the performance trades and trends of both small launch vehicle solutions along with design philosophies that shaped both concepts. Without putting forth a decree stating one approach is better than the other; this discussion is meant to educate the community at large and let the reader determine which architecture is truly the most economical; since each path has such a unique set of limitations and potential payoffs.

  2. The VMC survey - XV. The Small Magellanic Cloud-Bridge connection history as traced by their star cluster populations

    NASA Astrophysics Data System (ADS)

    Piatti, Andrés E.; de Grijs, Richard; Rubele, Stefano; Cioni, Maria-Rosa L.; Ripepi, Vincenzo; Kerber, Leandro

    2015-06-01

    We present results based on YJKs photometry of star clusters located in the outermost, eastern region of the Small Magellanic Cloud (SMC). We analysed a total of 51 catalogued clusters whose colour-magnitude diagrams (CMDs), having been cleaned from field-star contamination, were used to assess the clusters' reality and estimate ages of the genuine systems. Based on CMD analysis, 15 catalogued clusters were found to be possible non-genuine aggregates. We investigated the properties of 80 per cent of the catalogued clusters in this part of the SMC by enlarging our sample with previously obtained cluster ages, adopting a homogeneous scale for all. Their spatial distribution suggests that the oldest clusters, log(t yr-1) ≥ 9.6, are in general located at greater distances to the galaxy's centre than their younger counterparts - 9.0 ≤ log(t yr-1) ≤ 9.4 - while two excesses of clusters are seen at log(t yr-1) ˜ 9.2 and log(t yr-1) ˜ 9.7. We found a trail of younger clusters which follow the wing/bridge components. This long spatial sequence does not only harbour very young clusters, log(t yr-1) ˜ 7.3, but it also hosts some of intermediate ages, log(t yr-1) ˜ 9.1. The derived cluster and field-star formation frequencies as a function of age are different. The most surprising feature is an observed excess of clusters with ages of log(t yr-1) < 9.0, which could have been induced by interactions with the LMC.

  3. ChemMine tools: an online service for analyzing and clustering small molecules

    PubMed Central

    Backman, Tyler W. H.; Cao, Yiqun; Girke, Thomas

    2011-01-01

    ChemMine Tools is an online service for small molecule data analysis. It provides a web interface to a set of cheminformatics and data mining tools that are useful for various analysis routines performed in chemical genomics and drug discovery. The service also offers programmable access options via the R library ChemmineR. The primary functionalities of ChemMine Tools fall into five major application areas: data visualization, structure comparisons, similarity searching, compound clustering and prediction of chemical properties. First, users can upload compound data sets to the online Compound Workbench. Numerous utilities are provided for compound viewing, structure drawing and format interconversion. Second, pairwise structural similarities among compounds can be quantified. Third, interfaces to ultra-fast structure similarity search algorithms are available to efficiently mine the chemical space in the public domain. These include fingerprint and embedding/indexing algorithms. Fourth, the service includes a Clustering Toolbox that integrates cheminformatic algorithms with data mining utilities to enable systematic structure and activity based analyses of custom compound sets. Fifth, physicochemical property descriptors of custom compound sets can be calculated. These descriptors are important for assessing the bioactivity profile of compounds in silico and quantitative structure—activity relationship (QSAR) analyses. ChemMine Tools is available at: http://chemmine.ucr.edu. PMID:21576229

  4. Small polyanion recognition of a triazolium cyclodextrin click cluster in water.

    PubMed

    Le, Hoa Thi; Park, Seung Cheol; Kang, Chulhun; Lim, Choon Woo; Kim, Tae Woo

    2015-08-14

    In order to detect small polyanions (sPAs), which play important roles in many biological systems, a triazolium cyclodextrin click cluster (5, hexakis{6-(3-methyl-4-hydroxymethyl-1H-1,2,3-triazolium-1-yl)-6-deoxy}-α-cyclodextrin iodide) was synthesized and characterized. The competition binding to 5 occupied by 5-carboxyfluorescein of inositol-1,4,5-trisphosphate (IP3), phytic acid, adenosine triphosphate (ATP), ethylenediaminetetraacetic acid (EDTA), glucose, and glucose-6-phosphate was evaluated by UV/vis titration in HEPES (10 mM, pH 7.4) : methanol (1 : 1, v/v). We obtained the binding constants of IP3 and phytic acid to 5 (1.4 × 10(6) and 1.9 × 10(6) M(-1), respectively); however, the binding constants of ATP and EDTA were significantly lower (2.1 × 10(5) and 4.5 × 10(4) M(-1), respectively). Moreover, glucose and glucose-6-phosphate did not show any detectable binding. In addition, the sPA recognition of the triazolium cyclodextrin click cluster in water was confirmed by fluorescence titration. PMID:26140361

  5. Auditory disturbances promote temporal clustering of yawning and stretching in small groups of budgerigars (Melopsittacus undulatus).

    PubMed

    Miller, Michael L; Gallup, Andrew C; Vogel, Andrea R; Clark, Anne B

    2012-08-01

    Yawning may serve both social and nonsocial functions. When budgerigars (Melopsittacus undulatus) are briefly held, simulating capture by a predator, the temporal pattern of yawning changes. When this species is observed in a naturalistic setting (undisturbed flock), yawning and also stretching, a related behavior, are mildly contagious. On the basis of these findings, we hypothesized that a stressful event would be followed by the clustering of these behaviors in a group of birds, which may be facilitated both by a standard pattern of responding to a startling stressor and also contagion. In this study, we measured yawning and stretching in 4-bird groups following a nonspecific stressor (loud white noise) for a period of 1 hr, determining whether auditory disturbances alter the timing and frequency of these behaviors. Our results show that stretching, and to a lesser degree yawning, were nonrandomly clumped in time following the auditory disturbances, indicating that the temporal clustering is sensitive to, and enhanced by, environmental stressors while in small groups. No decrease in yawning such as found after handling stress was observed immediately after the loud noise but a similar increase in yawning 20 min after was observed. Future research is required to tease apart the roles of behavioral contagion and a time-setting effect following a startle in this species. This research is of interest because of the potential role that temporal clumping of yawning and stretching could play in both the collective detection of, and response to, local disturbances or predation threats. PMID:22268553

  6. Theoretical investigation on isomer formation probability and free energy of small C clusters

    NASA Astrophysics Data System (ADS)

    Lin, Zheng-Zhe

    2015-06-01

    Molecular dynamics simulations and free energy calculations are employed to investigate the evolution, formation probability, detailed balance, and isomerization rate of small C cluster isomer at 2500 K. For C10, the isomer formation probability predicted by free energy is in good agreement with molecular dynamics simulation. However, for C20, C30, and C36, the formation probabilities predicted by free energy are not in agreement with molecular dynamics simulations. Although the cluster systems are in equilibrium, detailed balance is not reached. Such results may be attributed to high transformation barriers between cage, bowl, and sheet isomers. In summary, for mesoscopic nanosystems the free energy criterion, which commonly holds for macroscopic systems in dynamic equilibrium, may not provide a good prediction for isomer formation probability. New theoretical criterion should be further investigated for predicting the isomer formation probability of a mesoscopic nanosystem. Project supported by the National Natural Science Foundation of China (Grant No. 11304239) and the Fundamental Research Funds for the Central Universities.

  7. Evaluation of Matrix9 silicon photomultiplier array for small-animal PET

    SciTech Connect

    Du, Junwei Schmall, Jeffrey P.; Yang, Yongfeng; Di, Kun; Roncali, Emilie; Mitchell, Gregory S.; Buckley, Steve; Jackson, Carl; Cherry, Simon R.

    2015-02-15

    Purpose: The MatrixSL-9-30035-OEM (Matrix9) from SensL is a large-area silicon photomultiplier (SiPM) photodetector module consisting of a 3 × 3 array of 4 × 4 element SiPM arrays (total of 144 SiPM pixels) and incorporates SensL’s front-end electronics board and coincidence board. Each SiPM pixel measures 3.16 × 3.16 mm{sup 2} and the total size of the detector head is 47.8 × 46.3 mm{sup 2}. Using 8 × 8 polished LSO/LYSO arrays (pitch 1.5 mm) the performance of this detector system (SiPM array and readout electronics) was evaluated with a view for its eventual use in small-animal positron emission tomography (PET). Methods: Measurements of noise, signal, signal-to-noise ratio, energy resolution, flood histogram quality, timing resolution, and array trigger error were obtained at different bias voltages (28.0–32.5 V in 0.5 V intervals) and at different temperatures (5 °C–25 °C in 5 °C degree steps) to find the optimal operating conditions. Results: The best measured signal-to-noise ratio and flood histogram quality for 511 keV gamma photons were obtained at a bias voltage of 30.0 V and a temperature of 5 °C. The energy resolution and timing resolution under these conditions were 14.2% ± 0.1% and 4.2 ± 0.1 ns, respectively. The flood histograms show that all the crystals in the 1.5 mm pitch LSO array can be clearly identified and that smaller crystal pitches can also be resolved. Flood histogram quality was also calculated using different center of gravity based positioning algorithms. Improved and more robust results were achieved using the local 9 pixels for positioning along with an energy offset calibration. To evaluate the front-end detector readout, and multiplexing efficiency, an array trigger error metric is introduced and measured at different lower energy thresholds. Using a lower energy threshold greater than 150 keV effectively eliminates any mispositioning between SiPM arrays. Conclusions: In summary, the Matrix9 detector system

  8. Full 3-D cluster-based iterative image reconstruction tool for a small animal PET camera

    NASA Astrophysics Data System (ADS)

    Valastyán, I.; Imrek, J.; Molnár, J.; Novák, D.; Balkay, L.; Emri, M.; Trón, L.; Bükki, T.; Kerek, A.

    2007-02-01

    Iterative reconstruction methods are commonly used to obtain images with high resolution and good signal-to-noise ratio in nuclear imaging. The aim of this work was to develop a scalable, fast, cluster based, fully 3-D iterative image reconstruction package for our small animal PET camera, the miniPET. The reconstruction package is developed to determine the 3-D radioactivity distribution from list mode type of data sets and it can also simulate noise-free projections of digital phantoms. We separated the system matrix generation and the fully 3-D iterative reconstruction process. As the detector geometry is fixed for a given camera, the system matrix describing this geometry is calculated only once and used for every image reconstruction, making the process much faster. The Poisson and the random noise sensitivity of the ML-EM iterative algorithm were studied for our small animal PET system with the help of the simulation and reconstruction tool. The reconstruction tool has also been tested with data collected by the miniPET from a line and a cylinder shaped phantom and also a rat.

  9. Modeling optical properties of silicon clusters by first principles: From a few atoms to large nanocrystals

    SciTech Connect

    Nurbawono, Argo; Liu, Shuanglong; Zhang, Chun

    2015-04-21

    Time dependent density functional tight binding (TDDFTB) method is implemented with sparse matrix techniques and improved parallelization algorithms. The method is employed to calculate the optical properties of various Si nanocrystals (NCs). The calculated light absorption spectra of small Si NCs from TDDFTB were found to be comparable with many body perturbation methods utilizing planewave basis sets. For large Si NCs (more than a thousand atoms) that are beyond the reach of conventional approaches, the TDDFTB method is able to produce reasonable results that are consistent with prior experiments. We also employed the method to study the effects of surface chemistry on the optical properties of large Si NCs. We learned that the optical properties of Si NCs can be manipulated with small molecule passivations such as methyl, hydroxyl, amino, and fluorine. In general, the shifts and profiles in the absorption spectra can be tuned with suitably chosen passivants.

  10. Quantitative Analysis of Clustered DNA Damages Induced by Silicon Beams of Different Kinetic Energy

    SciTech Connect

    Keszenman D. J.; Keszenman, D.J.; Bennett, P.V.; Sutherland, B.M.; Wilson, P.F.

    2013-05-14

    Humans may b exposed to highly energetic charged particle radiation as a result of medical treatments, occupational activitie or accidental events. In recent years, our increasing presence and burgeoning interest in space exploration beyond low Earth orbit has led to a large increase in the research of the biological effects ofcharged particle radiation typical of that encountered in the space radiation environment. The study of the effects of these types of radiation qualities in terms ofDNA damage induction and repair is fundamental to understand mechanisms both underlying their greater biological effectiveness as we)) as the short and long term risks of health effects such as carcinogenesis, degen rative diseases and premature aging. Charged particle radiation induces a variety of DNA alterations, notably bistranded clustered damages, defined as two or more closely-opposed strand break , oxidized bases or abasic sites within a few helical turns. The induction of such highly complex DNA damage enhances the probability of incorrect or incomplete repair and thus constitutes greater potential for genomic instability, cell death and transformation.

  11. Effect of silicone oil on solid propellant combustion in small motors. [for rockets

    NASA Technical Reports Server (NTRS)

    Ramohalli, K.

    1980-01-01

    The feasibility of reducing troublesome nozzle blockage (by condensation deposits) in laboratory-scale solid rockets by addition of a silicone oil as a propellant ingredient was explored experimentally. An aluminized composite propellant and its counterpart with 1% silicone oil replacing part of the binder were fired in a 63.5 mm diameter, end-burning, all-metal burner. Pressure-time histories were recorded for all of the tests by a Taber gauge mounted at the downstream end of the chamber; temperature-time data at the nozzle throat were obtained in some of the runs by thermocouples having junctions positioned at the wall but insulated from the metal. Deposition of condensables on the nozzle walls causing a progressive increase in the chamber pressure with time was noted. The fraction of firings exhibiting practically no condensation was 59% with silicone and 32% without. On the average, temperature readings at the nozzle throat were higher with the silicone propellants. Although various phenomena may contribute to these findings, the results are not understood completely.

  12. Small nucleolar RNA clusters in trypanosomatid Leptomonas collosoma. Genome organization, expression studies, and the potential role of sequences present upstream from the first repeated cluster.

    PubMed

    Liang, Xue-hai; Ochaion, Avivit; Xu, Yu-xin; Liu, Qing; Michaeli, Shulamit

    2004-02-13

    Trypanosomatid small nucleolar RNA (snoRNA) genes are clustered in the genome. snoRNAs are transcribed polycistronically and processed into mature RNAs. In this study, we characterized four snoRNA clusters in Leptomonas collosoma. All of the clusters analyzed carry both C/D and H/ACA RNAs. The H/ACA RNAs are composed of a single hairpin, a structure typical to trypanosome and archaea guide RNAs. Using deletion and mutational analysis of a tagged C/D snoRNA situated within the snoRNA cluster, we identified 10-nucleotide flanking sequences that are essential for processing snoRNA from its precursor. Chromosome walk was performed on a snoRNA cluster, and a sequence of 700 bp was identified between the first repeat and the upstream open reading frame. Cloning of this sequence in an episome vector enhanced the expression of a tagged snoRNA gene in an orientation-dependent manner. However, continuous transcript spanning of this region was detected in steady-state RNA, suggesting that snoRNA transcription also originates from an upstream-long polycistronic transcriptional unit. The 700-bp fragment may therefore represent an example of many more elements to be discovered that enhance transcription along the chromosome, especially when transcription from the upstream gene is reduced or when enhanced transcription is needed. PMID:14645367

  13. The problem of the structure (state of helium) in small He{sub N}-CO clusters

    SciTech Connect

    Potapov, A. V. Panfilov, V. A.; Surin, L. A.; Dumesh, B. S.

    2010-11-15

    A second-order perturbation theory, developed for calculating the energy levels of the He-CO binary complex, is applied to small He{sub N}-CO clusters with N = 2-4, the helium atoms being considered as a single bound object. The interaction potential between the CO molecule and HeN is represented as a linear expansion in Legendre polynomials, in which the free rotation limit is chosen as the zero approximation and the angular dependence of the interaction is considered as a small perturbation. By fitting calculated rotational transitions to experimental values it was possible to determine the optimal parameters of the potential and to achieve good agreement (to within less than 1%) between calculated and experimental energy levels. As a result, the shape of the angular anisotropy of the interaction potential is obtained for various clusters. It turns out that the minimum of the potential energy is smoothly shifted from an angle between the axes of the CO molecule and the cluster of {theta} = 100{sup o} in He-CO to {theta} = 180{sup o} (the oxygen end) in He{sub 3}-CO and He{sub 4}-CO clusters. Under the assumption that the distribution of helium atoms with respect to the cluster axis is cylindrically symmetric, the structure of the cluster can be represented as a pyramid with the CO molecule at the vertex.

  14. Fingerprints of carbon, nitrogen, and silicon isotopes in small interstellar SiC grains from the Murchison meteorite

    NASA Technical Reports Server (NTRS)

    Hoppe, Peter; Geiss, Johannes; Buehler, Fritz; Neuenschwander, Juerg; Amari, Sachiko; Lewis, Roy S.

    1993-01-01

    We report ion microprobe determinations of the carbon, nitrogen, and silicon isotopic compositions of small SiC grains from the Murchison CM2 chondrite. Analyses were made on samples containing variable numbers of grains and on 14 individual grains. In some cases the multiple-grain sample compositions were probably dominated by only one or two grains. Total ranges observed are given. Only a few grains show values near the range limits. Both the total ranges of carbon and nitrogen isotopic compositions, and even the narrower ranges typical for the majority of the grains, are similar to those observed for larger SiC grains. Two rare components appear to be present in the smaller-size fraction, one characterized by C-12/C-13 about 12-16 and the other by very heavy nitrogen. The carbon and nitrogen isotopic compositions qualitatively may reflect hydrostatic H-burning via the CNO cycle and He-burning in red giants, as well as explosive H-burning in novae. The silicon isotopic compositions of most grains qualitatively show what is the signature of He-burning. The silicon isotopic composition of one grain, however, suggests a different process.

  15. Structure, Stability, and Mobility of Small Pd Clusters on the Stoichiometric and Defective TiO2 (110) Surfaces

    SciTech Connect

    Zhang, Jin; Alexandrova, Anastassia N.

    2011-11-07

    We report on the structure and adsorption properties of Pdn (n = 1–4) clusters supported on the rutile TiO2 (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by the density functional theory, small Pd clusters prefer to bind to the stoichiometric titania surface or at sites near subsurface Ti-interstitial atoms. The adsorption of Pd clusters changes the electronic structure of the underlying surface. For the surface with an oxygen vacancy, the charge localization and ferromagnetic spin states are found to be largely attenuated owing to the adsorption of Pd clusters. The potential energy surfaces of the Pd monomer on different types of surfaces are also reported. The process of sintering is then simulated via the Metropolis Monte Carlo method. The presence of oxygen vacancy likely leads to the dissociation of Pd clusters. On the stoichiometric surface or surface with Ti-interstitial atom, the Pd monomers tend to sinter into larger clusters, whereas the Pd dimer, trimer, and tetramer appear to be relatively stable below 600 K. This result agrees with the standard sintering model of transition metal clusters and experimental observations.

  16. Prediction of Structures and Atomization Energies of Small Silver Clusters, (Ag)n, n < 100

    SciTech Connect

    Chen, Mingyang; Dyer, Jason E.; Li, Keijing; Dixon, David A.

    2013-08-29

    Neutral silver clusters, Agn, were studied using density functional theory (DFT) followed by high level coupled cluster CCSD(T) calculations to determine the low energy isomers for each cluster size for small clusters. The normalized atomization energy, heats of formation, and average bond lengths were calculated for each of the different isomeric forms of the silver clusters. For n = 2–6, the preferred geometry is planar, and the larger n = 7–8 clusters prefer higher symmetry, three-dimensional geometries. The low spin state is predicted to be the ground state for every cluster size. A number of new low energy isomers for the heptamer and octamer were found. Additional larger Agn structures, n < 100, were initially optimized using a tree growth-hybrid genetic algorithm with an embedded atom method (EAM) potential. Finally, for n ≤ 20, DFT was used to optimize the geometries. DFT with benchmarked functionals were used to predict that the normalized atomization energies ((AE)s) for Agn start to converge slowly to the bulk at n = 55. The (AE) for Ag99 is predicted to be ~50 kcal/mol.

  17. Effect of intermodular connection on fast sparse synchronization in clustered small-world neural networks

    NASA Astrophysics Data System (ADS)

    Kim, Sang-Yoon; Lim, Woochang

    2015-11-01

    We consider a clustered network with small-world subnetworks of inhibitory fast spiking interneurons and investigate the effect of intermodular connection on the emergence of fast sparsely synchronized rhythms by varying both the intermodular coupling strength Jinter and the average number of intermodular links per interneuron Msyn(inter ). In contrast to the case of nonclustered networks, two kinds of sparsely synchronized states such as modular and global synchronization are found. For the case of modular sparse synchronization, the population behavior reveals the modular structure, because the intramodular dynamics of subnetworks make some mismatching. On the other hand, in the case of global sparse synchronization, the population behavior is globally identical, independently of the cluster structure, because the intramodular dynamics of subnetworks make perfect matching. We introduce a realistic cross-correlation modularity measure, representing the matching degree between the instantaneous subpopulation spike rates of the subnetworks, and examine whether the sparse synchronization is global or modular. Depending on its magnitude, the intermodular coupling strength Jinter seems to play "dual" roles for the pacing between spikes in each subnetwork. For large Jinter, due to strong inhibition it plays a destructive role to "spoil" the pacing between spikes, while for small Jinter it plays a constructive role to "favor" the pacing between spikes. Through competition between the constructive and the destructive roles of Jinter, there exists an intermediate optimal Jinter at which the pacing degree between spikes becomes maximal. In contrast, the average number of intermodular links per interneuron Msyn(inter ) seems to play a role just to favor the pacing between spikes. With increasing Msyn(inter ), the pacing degree between spikes increases monotonically thanks to the increase in the degree of effectiveness of global communication between spikes. Furthermore, we

  18. Small sample performance of bias-corrected sandwich estimators for cluster-randomized trials with binary outcomes.

    PubMed

    Li, Peng; Redden, David T

    2015-01-30

    The sandwich estimator in generalized estimating equations (GEE) approach underestimates the true variance in small samples and consequently results in inflated type I error rates in hypothesis testing. This fact limits the application of the GEE in cluster-randomized trials (CRTs) with few clusters. Under various CRT scenarios with correlated binary outcomes, we evaluate the small sample properties of the GEE Wald tests using bias-corrected sandwich estimators. Our results suggest that the GEE Wald z-test should be avoided in the analyses of CRTs with few clusters even when bias-corrected sandwich estimators are used. With t-distribution approximation, the Kauermann and Carroll (KC)-correction can keep the test size to nominal levels even when the number of clusters is as low as 10 and is robust to the moderate variation of the cluster sizes. However, in cases with large variations in cluster sizes, the Fay and Graubard (FG)-correction should be used instead. Furthermore, we derive a formula to calculate the power and minimum total number of clusters one needs using the t-test and KC-correction for the CRTs with binary outcomes. The power levels as predicted by the proposed formula agree well with the empirical powers from the simulations. The proposed methods are illustrated using real CRT data. We conclude that with appropriate control of type I error rates under small sample sizes, we recommend the use of GEE approach in CRTs with binary outcomes because of fewer assumptions and robustness to the misspecification of the covariance structure. PMID:25345738

  19. First-principles insights into interaction of Au with small Co clusters

    NASA Astrophysics Data System (ADS)

    Aghajani, Mahdieh; Javad Hashemifar, S.; Akbarzadeh, Hadi

    2014-08-01

    The effects of Au doping on structural, electronic, magnetic, and dynamical properties of the Con nano-clusters are investigated by using density functional computations and numeric atom-centered orbitals method. The Au doping that enhances stability of the planar structures of the Con clusters over their 3-dimensional structures is discussed. Doping with the nonmagnetic Au atom is found to decrease the spin moments of the Con clusters. The calculated binding energies and their various derivatives are used to investigate the structural stability of the doped clusters. The electronic energy levels of the clusters are accurately determined and discussed after applying the many body based GW correction. The vibrational and infrared spectra of the doped clusters are calculated to provide spectroscopic finger print of these clusters.

  20. Spatial clustering of Diabrotica virgifera virgifera and Agriotes ustulatus in small-scale maize fields without topographic relief drift

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The soil living larvae of Diabrotica virgifera virgifera LeConte (Coleoptera: Chrysomelidae) and Agriotes ustulatus Schaller (Elateridae) can cause economic damage to maize roots. This study investigated the spatial clustering of both pests in four small-scale maize fields in southern Hungary, wher...

  1. A metal-organic framework constructed using a flexible tripodal ligand and tetranuclear copper cluster for sensing small molecules.

    PubMed

    Hou, Chaoyi; Bai, Yue-Ling; Bao, XiaoLi; Xu, Liangzhen; Lin, Rong-Guang; Zhu, Shourong; Fang, Jianhui; Xu, Jiaqiang

    2015-05-01

    A new porous metal-organic framework (MOF) {[Cu4(OH)2(tci)2(bpy)2]·11H2O} (1) based on a tetranuclear copper cluster with intracluster antiferromagnetic interactions was synthesized. Quartz crystal microbalance (QCM) sensor studies reveal sensitive and selective sensing for small molecules. PMID:25857286

  2. Kinetic-theory predictions of clustering instabilities in granular flows: beyond the small-Knudsen-number regime

    SciTech Connect

    Mitrano, Peter P.; Zenk, John R.; Benyahia, Sofiane; Galvin, Janine E.; Dahl, Steven R.; Hrenya, Christine M.

    2013-12-04

    In this work we quantitatively assess, via instabilities, a Navier–Stokes-order (small- Knudsen-number) continuum model based on the kinetic theory analogy and applied to inelastic spheres in a homogeneous cooling system. Dissipative collisions are known to give rise to instabilities, namely velocity vortices and particle clusters, for sufficiently large domains. We compare predictions for the critical length scales required for particle clustering obtained from transient simulations using the continuum model with molecular dynamics (MD) simulations. The agreement between continuum simulations and MD simulations is excellent, particularly given the presence of well-developed velocity vortices at the onset of clustering. More specifically, spatial mapping of the local velocity-field Knudsen numbers (Knu) at the time of cluster detection reveals Knu » 1 due to the presence of large velocity gradients associated with vortices. Although kinetic-theory-based continuum models are based on a small- Kn (i.e. small-gradient) assumption, our findings suggest that, similar to molecular gases, Navier–Stokes-order (small-Kn) theories are surprisingly accurate outside their expected range of validity.

  3. Silicon Carbide Clusters Found in the Canyon Diablo Meteorite: Implications of Cooling Histories for Group IAB Meteorites

    NASA Astrophysics Data System (ADS)

    Leung, I. S.; Winston, R.

    2009-12-01

    The Canyon Diablo Meteorite fell in the Arizona desert 50,000 years ago. Meteoritic irons tranported to humid areas often oxidize rapidly. One of our samples was a carbon nodule in a rusty Ni-Fe matrix. Another nodule we studied, retrieved by cutting open a fresh iron sample with a diamond-impregnated blade, was about 1 cm in diameter, with rdiating black veins. A hammer and carbide chisels were used to break up the nodules. Micron-sized grains in a Petri dish were hand-picked under a microscope.We found 8 individual silicon carbide (SiC) crystals which are either light blue, deep blue, light green, or deep green, and they are 80-120 microns in size. We also found 14 clusters of acicular or mosaic aggregates, 50-150 microns in size. A green mosaic contains more than 20 grains having black carbon rims. An X-ray study revealed that the individual crystals have well-ordered 3C, 6H, and 15R polytype structures. We interpret this as an indication of slow growth for a rather long period of time. On the other hand, the SiC aggregates seem to have nucleated rapidly in a chemically oversaturated environment, perhaps during a disturbance at a relatively recent time. Further work might help elucidate cooling, evolution and complex histories of IAB iron meteorites. It should be cautioned that if dissolution methods using strong acids to separate SiC would have destroyed the delicate aggregates, and disaggregated grains might have been classified as nanno-carbides, thus, an important aspect of history might have been obliterated.

  4. Stochastic dynamics of small ensembles of non-processive molecular motors: The parallel cluster model

    NASA Astrophysics Data System (ADS)

    Erdmann, Thorsten; Albert, Philipp J.; Schwarz, Ulrich S.

    2013-11-01

    Non-processive molecular motors have to work together in ensembles in order to generate appreciable levels of force or movement. In skeletal muscle, for example, hundreds of myosin II molecules cooperate in thick filaments. In non-muscle cells, by contrast, small groups with few tens of non-muscle myosin II motors contribute to essential cellular processes such as transport, shape changes, or mechanosensing. Here we introduce a detailed and analytically tractable model for this important situation. Using a three-state crossbridge model for the myosin II motor cycle and exploiting the assumptions of fast power stroke kinetics and equal load sharing between motors in equivalent states, we reduce the stochastic reaction network to a one-step master equation for the binding and unbinding dynamics (parallel cluster model) and derive the rules for ensemble movement. We find that for constant external load, ensemble dynamics is strongly shaped by the catch bond character of myosin II, which leads to an increase of the fraction of bound motors under load and thus to firm attachment even for small ensembles. This adaptation to load results in a concave force-velocity relation described by a Hill relation. For external load provided by a linear spring, myosin II ensembles dynamically adjust themselves towards an isometric state with constant average position and load. The dynamics of the ensembles is now determined mainly by the distribution of motors over the different kinds of bound states. For increasing stiffness of the external spring, there is a sharp transition beyond which myosin II can no longer perform the power stroke. Slow unbinding from the pre-power-stroke state protects the ensembles against detachment.

  5. Stochastic dynamics of small ensembles of non-processive molecular motors: The parallel cluster model

    SciTech Connect

    Erdmann, Thorsten; Albert, Philipp J.; Schwarz, Ulrich S.

    2013-11-07

    Non-processive molecular motors have to work together in ensembles in order to generate appreciable levels of force or movement. In skeletal muscle, for example, hundreds of myosin II molecules cooperate in thick filaments. In non-muscle cells, by contrast, small groups with few tens of non-muscle myosin II motors contribute to essential cellular processes such as transport, shape changes, or mechanosensing. Here we introduce a detailed and analytically tractable model for this important situation. Using a three-state crossbridge model for the myosin II motor cycle and exploiting the assumptions of fast power stroke kinetics and equal load sharing between motors in equivalent states, we reduce the stochastic reaction network to a one-step master equation for the binding and unbinding dynamics (parallel cluster model) and derive the rules for ensemble movement. We find that for constant external load, ensemble dynamics is strongly shaped by the catch bond character of myosin II, which leads to an increase of the fraction of bound motors under load and thus to firm attachment even for small ensembles. This adaptation to load results in a concave force-velocity relation described by a Hill relation. For external load provided by a linear spring, myosin II ensembles dynamically adjust themselves towards an isometric state with constant average position and load. The dynamics of the ensembles is now determined mainly by the distribution of motors over the different kinds of bound states. For increasing stiffness of the external spring, there is a sharp transition beyond which myosin II can no longer perform the power stroke. Slow unbinding from the pre-power-stroke state protects the ensembles against detachment.

  6. Small-Scale Interstellar Structure Toward the Open Cluster CHI Persei-Fuse II

    NASA Technical Reports Server (NTRS)

    Sonneborn, George (Technical Monitor); Friedman, Scott

    2003-01-01

    The purpose of this study was to measure the physical conditions of gas along sight lines toward 6 stars in the core Chi Persei open cluster. These sight lines traverse gas in both the Orion and Perseus spiral arms of the Galaxy, at distances of 500 and 2000 pc, respectively. The stars have angular separations ranging from 45 to 280 arcsec; 60 arcsec corresponds to linear distances of 0.15 and 0.6 pc in the two arms. Thus, abundance variations in these observations would constitute evidence for small-scale variations in the properties of the interstellar medium. Ground-based Na I observations at high resolution (approx. 15 km/sec) toward 172 stars (including the 6 in this study) in the double open cluster h and Chi Persei have revealed complex spatial variation. These variations are especially evident in the gas at velocities of -40 and -55 km/sec, corresponding to the Perseus spiral arm. 21 cm observations of HI emission using the Low Resolution DRAO Survey, with a 12-arcmin beam, also show variations. Averaging the Na I apparent optical depth profiles of neighboring sight lines in order to mimic such a beam size reduces the variation, as compared to the individual Na I measurements, but still show variations larger than seen in the 21 cm profiles. Na I is not the dominant ionization state of Na in the interstellar medium. Thus, it is possible that the variations seen really trace physical structures in the interstellar medium, or they may simply result from variations in the radiation field seen by the gas, or be due to some other environmental circumstance. To distinguish among these possibilities in the present study we obtained FUSE spectra toward the 6 targets in order to measure the molecular hydrogen absorption profiles along these sight lines. The higher J states of H2 are populated by the ambient W radiation field, and thus can provide insight into the environment affecting the gas. If both the high and low J states reveal absorption line profiles with

  7. Emergence of Small-World Anatomical Networks in Self-Organizing Clustered Neuronal Cultures

    PubMed Central

    de Santos-Sierra, Daniel; Sendiña-Nadal, Irene; Leyva, Inmaculada; Almendral, Juan A.; Anava, Sarit; Ayali, Amir; Papo, David; Boccaletti, Stefano

    2014-01-01

    In vitro primary cultures of dissociated invertebrate neurons from locust ganglia are used to experimentally investigate the morphological evolution of assemblies of living neurons, as they self-organize from collections of separated cells into elaborated, clustered, networks. At all the different stages of the culture's development, identification of neurons' and neurites' location by means of a dedicated software allows to ultimately extract an adjacency matrix from each image of the culture. In turn, a systematic statistical analysis of a group of topological observables grants us the possibility of quantifying and tracking the progression of the main network's characteristics during the self-organization process of the culture. Our results point to the existence of a particular state corresponding to a small-world network configuration, in which several relevant graph's micro- and meso-scale properties emerge. Finally, we identify the main physical processes ruling the culture's morphological transformations, and embed them into a simplified growth model qualitatively reproducing the overall set of experimental observations. PMID:24489675

  8. [Dynamic study of small metallic clusters]; Estudio Dinamico de Pequenos Agregados Metalicos

    SciTech Connect

    Lopez, M.J.; Jellinek, J.

    1995-12-31

    We present a brief introduction to computer simulation techniques (particularly to classical molecular dynamics) and their application to the study of the thermodynamic properties of a material system. The basic concepts are illustrated in the study of structural and energetic properties such as the liquid-solid transition and the fragmentation of small clusters of nickel. [Espanol] Presentamos una breve introducci{acute o}n de las t{acute e}cnicas de simulaci{acute o}n por ordenador (en particular de la Din{acute a}mica Molecular cl{acute a}sica) y de su aplicaci{acute o}n al estudio de las propiedades termodin{acute a}micas de un sistema material. Los conceptos b{acute a}sicos se ilustran en el estudio de las propieades estructurales y energ{acute e}ticas, as{acute i} como de la transici{acute o}n de fase s{acute o}lido-l{acute i}quido y de las fragmentaciones de peque{tilde n}os agregados de n{acute i}quel.

  9. Clustering on very small scales from a large, complete sample of confirmed quasar pairs

    NASA Astrophysics Data System (ADS)

    Eftekharzadeh, Sarah; Myers, Adam D.; Djorgovski, Stanislav G.; Graham, Matthew J.; Hennawi, Joseph F.; Mahabal, Ashish A.; Richards, Gordon T.

    2016-06-01

    We present by far the largest sample of spectroscopically confirmed binaryquasars with proper transverse separations of 17.0 ≤ Rprop ≤ 36.6 h-1 kpc. Our sample, whichis an order-of-magnitude larger than previous samples, is selected from Sloan Digital Sky Survey (SDSS) imaging over an area corresponding to the SDSS 6th data release (DR6). Our quasars are targeted using a Kernel Density Estimation technique (KDE), and confirmed using long-slit spectroscopy on a range of facilities.Our most complete sub-sample of 44 binary quasars with g<20.85, extends across angular scales of 2.9" < Δθ < 6.3", and is targeted from a parent sample that would be equivalent to a full spectroscopic survey of nearly 300,000 quasars.We determine the projected correlation function of quasars (\\bar Wp) over proper transverse scales of 17.0 ≤ Rprop ≤ 36.6 h-1 kpc, and also in 4 bins of scale within this complete range.To investigate the redshift evolution of quasar clustering on small scales, we make the first self-consistent measurement of the projected quasar correlation function in 4 bins of redshift over 0.4 ≤ z ≤ 2.3.

  10. Ab initio study of small Au nY 2 ( n=1-4) clusters

    NASA Astrophysics Data System (ADS)

    Jian-Jun, Guo; Ji-Xian, Yang; Dong, Die

    2008-11-01

    The geometries of the lowest-lying isomers of Au nY 2 ( n=1-4) clusters are determined systematically via the density functional method B3LYP with relativistic effective core potentials (RECP) and LANL2DZ basis set. Several low-lying isomers were determined, and many of them in electronic configurations with a high-spin multiplicity. The gold-yttrium interaction is strong enough to modify the known growth pattern of bare gold clusters. The stability trend of Y-doped Au n clusters is compared to that of pure Au n clusters. The results show that the inclusion of two Y atoms in the clusters improves the cluster stability, and indicate higher stability as the structures grow in size. The present calculations are useful to understand the enhanced catalytic activity and selectivity gained by using yttrium-doped gold catalyst.

  11. The small iron-sulfur protein from the ORP operon binds a [2Fe-2S] cluster.

    PubMed

    Maiti, Biplab K; Moura, Isabel; Moura, José J G; Pauleta, Sofia R

    2016-09-01

    A linear cluster formulated as [S2MoS2CuS2MoS2](3-), a unique heterometallic cluster found in biological systems, was identified in a small monomeric protein (named as Orange Protein). The gene coding for this protein is part of an operon mainly present in strict anaerobic bacteria, which is composed (in its core) by genes coding for the Orange Protein and two ATPase proposed to contain Fe-S clusters. In Desulfovibrio desulfuricans G20, there is an ORF, Dde_3197 that encodes a small protein containing several cysteine residues in its primary sequence. The heterologously produced Dde_3197 aggregates mostly in inclusion bodies and was isolated by unfolding with a chaotropic agent and refolding by dialysis. The refolded protein contained sub-stoichiometric amounts of iron atoms/protein (0.5±0.2), but after reconstitution with iron and sulfide, high iron load contents were detected (1.8±0.1 or 3.4±0.2) using 2- and 4-fold iron excess. The visible absorption spectral features of the iron-sulfur clusters in refolded and reconstituted Dde_3197 are similar and resemble the ones of [2Fe-2S] cluster containing proteins. The refolded and reconstituted [2Fe-2S] Dde_3197 are EPR silent, but after reduction with dithionite, a rhombic signal is observed with gmax=2.00, gmed=1.95 and gmin=1.92, consistent with a one-electron reduction of a [2Fe-2S](2+) cluster into a [2Fe-2S](1+) state, with an electron spin of S=½. The data suggests that Dde_3197 can harbor one or two [2Fe-2S] clusters, one being stable and the other labile, with quite identical spectroscopic properties, but stable to oxygen. PMID:27240719

  12. Density of resonant states and a manifestation of photonic band structure in small clusters of spherical particles

    NASA Astrophysics Data System (ADS)

    Yamilov, Alexey; Cao, Hui

    2003-08-01

    We introduce a numerical recipe for calculating the density of the resonant states of the clusters of dielectric spheres. Using truncated multipole expansions (generalized multisphere Mie solution) we obtain the scattering matrix of the problem. By introducing an infinitesimal absorption in the spheres we express the dwell time of the electromagnetic wave in terms of the elements of the scattering matrix. Using the parameters in recent light localization experiments [Phys. Rev. Lett. 87, 153901 (2001)], we demonstrate that the density of the resonant states, related to the dwell time, shows the formation of the photonic band structure in small clusters of dielectric spheres as the small as five particles. Density of resonant states of a cluster of 32 spheres exhibits a well defined structure similar to the density of electromagnetic states of the infinite photonic crystal. Our results suggest that, due to the formation of small ordered clusters, a significant modification of the density of electromagnetic states can occur in a random collection of monodisperse spheres.

  13. The VMC Survey - XXI. New star cluster candidates discovered from infrared photometry in the Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Piatti, Andrés E.; Ivanov, Valentin D.; Rubele, Stefano; Marconi, Marcella; Ripepi, Vincenzo; Cioni, Maria-Rosa L.; Oliveira, Joana M.; Bekki, Kenji

    2016-07-01

    We report the first search for new star clusters performed using the VISTA near-infrared YJKs Magellanic Clouds survey (VMC) data sets. We chose a pilot field of ˜0.4 deg2 located in the South-west of the Small Magelllanic Cloud bar, where the star field is among the densest and highest reddened region in the galaxy. In order to devise an appropriate automatic procedure we made use of dimensions and stellar densities observed in the VMC data sets of the known clusters in this area. We executed different kernel density estimations over a sample of more than 358 000 stars with magnitudes measured in the three YJKs filters. We analysed the new cluster candidates whose colour-magnitude diagrams (CMDs), cleaned from field star contamination, were used to assess the clusters' reality and estimate reddenings and ages of the genuine systems. As a result 38 objects (≈ a 55 per cent increase in the known star clusters located in the surveyed field) of 0.15-0.40 arcmin (2.6-7.0 pc) in radius resulted to have near-infrared CMD features which resemble those of star clusters of young to moderate intermediate age (log(t yr-1) ˜7.5-9.0). Most of the new star cluster candidates are hardly recognizable in optical images without the help of a sound star field decontaminated CMD analysis. For highly reddened star cluster candidates (E(B - V) ≥ 0.6 mag) the VMC data sets were necessary in order to recognize them.

  14. The VMC Survey - XXI. New star cluster candidates discovered from infrared photometry in the Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Piatti, Andrés E.; Ivanov, Valentin D.; Rubele, Stefano; Marconi, Marcella; Ripepi, Vincenzo; Cioni, Maria-Rosa L.; Oliveira, Joana M.; Bekki, Kenji

    2016-04-01

    We report the first search for new star clusters performed using the VISTA near-infrared YJKs Magellanic Clouds survey (VMC) data sets. We chose a pilot field of ˜ 0.4 deg2 located in the South-West of the Small Magelllanic Cloud (SMC) bar, where the star field is among the densest and highest reddened region in the galaxy. In order to devise an appropriate automatic procedure we made use of dimensions and stellar densities observed in the VMC data sets of the known clusters in this area. We executed different kernel density estimations over a sample of more than 358000 stars with magnitudes measured in the three YJKs filters. We analysed the new cluster candidates whose colour-magnitude diagrams (CMDs), cleaned from field star contamination, were used to assess the clusters' reality and estimate reddenings and ages of the genuine systems. As a result 38 objects (≈ a 55% increase in the known star clusters located in the surveyed field) of 0.15 - 0.40 arcmin (2.6 - 7.0 pc) in radius resulted to have near-infrared CMD features which resemble those of star clusters of young to moderate intermediate age (log(t yr-1) ˜ 7.5-9.0). Most of the new star cluster candidates are hardly recognizable in optical images without the help of a sound star field decontaminated CMD analysis. For highly reddened star cluster candidates (E(B - V) ≥ 0.6 mag) the VMC data sets were necessary in order to recognize them.

  15. The VMC Survey - XXI. New star cluster candidates discovered from infrared photometry in the Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Piatti, Andrés E.; Ivanov, Valentin D.; Rubele, Stefano; Marconi, Marcella; Ripepi, Vincenzo; Cioni, Maria-Rosa L.; Oliveira, Joana M.; Bekki, Kenji

    2016-07-01

    We report the first search for new star clusters performed using the VISTA near-infrared YJKs Magellanic Clouds survey (VMC) data sets. We chose a pilot field of ~ 0.4 deg^2 located in the South-West of the Small Magelllanic Cloud (SMC) bar, where the star field is among the densest and highest reddened region in the galaxy. In order to devise an appropriate automatic procedure we made use of dimensions and stellar densities observed in the VMC data sets of the known clusters in this area. We executed different kernel density estimations over a sample of more than 358000 stars with magnitudes measured in the three YJKs filters. We analysed the new cluster candidates whose colour-magnitude diagrams (CMDs), cleaned from field star contamination, were used to assess the clusters' reality and estimate reddenings and ages of the genuine systems. As a result 38 objects (~ a 55% increase in the known star clusters located in the surveyed field) of 0.15 - 0.40 arcmin (2.6 - 7.0 pc) in radius resulted to have near-infrared CMD features which resemble those of star clusters of young to moderate intermediate age (log(t /yr ) ~ 7.5-9.0). Most of the new star cluster candidates are hardly recognizable in optical images without the help of a sound star field decontaminated CMD analysis. For highly reddened star cluster candidates (E(B - V ) >= 0.6 mag) the VMC data sets were necessary in order to recognize them.

  16. Reactivity of oxygen deficient cerium oxide clusters with small gaseous molecules.

    PubMed

    Nagata, Toshiaki; Miyajima, Ken; Hardy, Robert Allan; Metha, Gregory F; Mafuné, Fumitaka

    2015-06-01

    Oxygen deficient cerium oxide cluster ions, Ce(n)O(m)(+) (n = 2-10, m = 1-2n) were prepared in the gas phase by laser ablation of a cerium oxide rod. The reactivity of the cluster ions was investigated using mass spectrometry, finding that oxygen deficient clusters are able to extract oxygen atoms from CO, CO2, NO, N2O, and O2 in the gas phase. The oxygen transfer reaction is explained in terms of the energy balance between the bond dissociation energy of an oxygen containing molecule and the oxygen affinity of the oxygen-deficient cerium oxide clusters, which is supported by DFT calculations. The reverse reaction, i.e., formation of the oxygen deficient cluster ions from the stoichiometric ones was also examined. It was found that intensive heating of the stoichiometric clusters results in formation of oxygen deficient clusters via Ce(n)O(2n)(+) → Ce(n)O(2n-2)(+) + O2, which was found to occur at different temperatures depending on cluster size, n. PMID:25965076

  17. PRESENT-DAY MASS FUNCTION OF SIX SMALL MAGELLANIC CLOUD INTERMEDIATE-AGE AND OLD STAR CLUSTERS

    SciTech Connect

    Glatt, Katharina; Grebel, Eva K.; Jordi, Katrin; Gallagher, John S. III; Harbeck, Daniel; Da Costa, Gary; Clementini, Gisella; Tosi, Monica; Nota, Antonella; Sabbi, Elena; Sirianni, Marco

    2011-08-15

    We determined the present-day mass functions (PDMFs) of the five intermediate-age star clusters Lindsay 1, Kron 3, NGC 339, NGC 416, and Lindsay 38 and the old star cluster NGC 121 in the Small Magellanic Cloud (SMC) based on observations with the Hubble Space Telescope Advanced Camera for Surveys. The global PDMFs are well matched by Salpeter-like power laws from their main-sequence turnoffs to {approx}0.6 M{sub sun} with a power-law exponent {alpha} ranging from 1.51 {+-} 0.11 (Lindsay 1) to 2.29 {+-} 0.15 (NGC 339). We derive total stellar masses of {approx}10{sup 5} M{sub sun}, except for Lindsay 38, whose mass is of the order of {approx}10{sup 4} M{sub sun}. Differences between the PDMFs most likely reflect the varying stages of dynamical evolution of the clusters. These SMC clusters do not follow the {alpha} versus concentration parameter c correlation as found for Galactic globular clusters of similar mass. This might be an age effect or due to their location in a galaxy where bulge and disk crossings do not play a role. No correlation is found between {alpha} and the cluster core and tidal radii (r{sub c} and r{sub t} , respectively), the half-light radii r{sub h} , age, central surface brightness, metallicity, and galactocentric radius r{sub gc}. All six clusters mass-segregated to different degrees. The two clusters Lindsay 1 and Kron 3 barely show signs for mass segregation, but have low-mass star deficient global PDMFs and might be the remnants of star clusters whose outer parts were stripped. A trend exists between the degree of mass segregation and the ratio age/relaxation time t{sub r,h}, which indicates the stage of dynamical evolution for a cluster. Our data thus suggest that the SMC clusters in the present sample had a range of initial densities and presumably different amounts of mass loss that led to different rates of dynamical evolution. The clusters' positions in the r{sub h,m}/r{sub t} versus r{sub 0}/r{sub h,m} plane imply that all of the

  18. Velocity bias from the small-scale clustering of SDSS-III BOSS galaxies

    NASA Astrophysics Data System (ADS)

    Guo, Hong; Zheng, Zheng; Zehavi, Idit; Dawson, Kyle; Skibba, Ramin A.; Tinker, Jeremy L.; Weinberg, David H.; White, Martin; Schneider, Donald P.

    2015-01-01

    We present the measurements and modelling of the projected and redshift-space clustering of CMASS galaxies in the Sloan Digital Sky Survey-III Baryon Oscillation Spectroscopic Survey Data Release 11. For a volume-limited luminous red galaxy sample in the redshift range of 0.48 < z < 0.55, we perform halo occupation distribution modelling of the small- and intermediate-scale (0.1-60 h-1 Mpc) projected and redshift-space two-point correlation functions, with an accurate model built on high-resolution N-body simulations. To interpret the measured redshift-space distortions, the distribution of galaxy velocities must differ from that of the dark matter inside haloes of ˜1013-1014 h-1 M⊙, i.e. the data require the existence of galaxy velocity bias. Most notably, central galaxies on average are not at rest with respect to the core of their host haloes, but rather move around it with a 1D velocity dispersion of 0.22^{+0.03}_{-0.04} times that of the dark matter, implying a spatial offset from the centre at the level of ≲1 per cent of the halo virial radius. The luminous satellite galaxies move more slowly than the dark matter, with velocities 0.86^{+0.08}_{-0.03} times those of the dark matter, which suggests that the velocity and spatial distributions of these satellites cannot both be unbiased. The constraints mainly arise from the Fingers-of-God effect at non-linear scales and the smoothing to the Kaiser effect in the translinear regime; the robustness of the results is demonstrated by a variety of tests. We discuss the implications of the existence of galaxy velocity bias for investigations of galaxy formation and cosmology.

  19. Solvation of cyclopentadienyl and substituted cyclopentadienyl radicals in small clusters. I. Nonpolar solvents

    NASA Astrophysics Data System (ADS)

    Fernandez, J. A.; Yao, J.; Bernstein, E. R.

    1999-03-01

    Cyclopentadienyl (cpd), methylcpd (mcpd), fluorocpd (Fcpd), and cyanocpd (CNcpd) are generated photolytically, cooled in a supersonic expansion, and clustered with nonpolar solvents. The solvents employed are Ar, N2, CH4, CF4, and C2F6. These radicals and their clusters are studied by a number of laser spectroscopic techniques: Fluorescence excitation (FE), hole burning (HB), and mass resolved excitation (MRE) spectroscopies, and excited state lifetime studies. The radical D1←D0 transition is observed for these systems: The radical to cluster spectroscopic shifts for the clusters are quite large, typically 4 to 5 times those found for stable aromatic species and other radicals. Calculations of cluster structure are carried out for these systems using parameterized potential energy functions. Cluster geometries are similar for all clusters with the solvent placed over the cpd ring and the center-of-mass of the solvent displaced toward the substituent. The calculated cluster spectroscopic shifts are in reasonable agreement with the observed ones for N2 and CF4 with all radicals, but not for C2F6 with the radicals. The Xcpd/Ar data are sacrificed to generate excited state potential parameters for these systems. CH4 is suggested to react with all but the CNcpd radical and may begin to react even with CNcpd. van der Waals vibrations are calculated for these clusters in the harmonic approximation for both D1 and D0 electronic states; calculated van der Waals vibrational energies are employed to assign major cluster vibronic features in the observed spectra.

  20. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    NASA Astrophysics Data System (ADS)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-11-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 μs). The comparison of the energy pattern with the

  1. The Cologne Carbon Cluster Experiment: ro-vibrational spectroscopy on C 8 and other small carbon clusters

    NASA Astrophysics Data System (ADS)

    Neubauer-Guenther, P.; Giesen, T. F.; Berndt, U.; Fuchs, G.; Winnewisser, G.

    2003-02-01

    We report on our ongoing efforts in obtaining the IR-spectra of the linear carbon cluster molecules C n with n=8-13. So far C 8, C 9, C 10, and C 13 have been recorded at Cologne. With the exception of C 8 all assignments have been secured. For C 8 a tentative assignment could be derived with the bandcenter of the σu antisymmetric stretching mode located at ν0=2067.9779 cm -1 and a preliminary rotational constant in the vibrational ground state of B″=0.02068 cm -1. The measured signal to noise ratio of the ro-vibrational band is fairly weak and thus the lower J ro-vibrational transitions can not be assigned with certainty. As a consequence the band center remains uncertain by 4 J or 0.17 cm -1. For a more reliable assignment the sensitivity of the system has to be increased by at least one order of magnitude. The envisaged sensitivity increase of our experiment will be discussed along with the intention to perform terahertz observations of the low energetic bending ro-vibrational spectra. These sub-mm wave measurements will be carried out simultaneously with the IR measurements.

  2. Structure, energetic and phase transition of small nickel-palladium heterogeneous clusters

    NASA Astrophysics Data System (ADS)

    Hewage, Jinasena W.

    2014-06-01

    Molecular dynamics simulation (MD) with Sutton-Chen potential for palladium-palladium, nickel-nickel and palladium-nickel interactions has been used to generate the minimum energy structures and to study the thermodynamic and dynamic properties of mixed transition metal cluster motifs of Ni n Pd(13- n) for n ≤ 13. Thirteen particle icosahedral clusters of neat palladium and nickel atoms were first reproduced accordingly with the results in literature. Then in the palladium icosahedra, each palladium atom has been successively replaced by nickel atom. Calculation is repeated for both palladium-centered and nickel-centered clusters. It is found that the nickel-centered clusters are more stable than the palladium-centered clusters and cohesive energy increases along the palladium end to nickel end. Phase transition of each cluster from one end-species to the other end-species is studied by means of caloric curve, root mean square bond fluctuation and heat capacity. Trend in variation of melting temperature is opposite to the energy trend. Palladium-centered cluster shows a premelting at low temperature due to the solid-solid structural transition. Species-centric order parameters developed by Hewage and Amar is used to understand the dynamic behavior in the solid-solid transition of palladium-centered cluster to more stable nickel-centered cluster (premelting). This species-centric order parameter calculation further confirmed the stability of nickel-centered species over those of palladium-centered species and solid-solid structural transition at low temperature.

  3. Theoretical studies of the global minima and polarizabilities of small lithium clusters

    NASA Astrophysics Data System (ADS)

    Hu, Han-Shi; Zhao, Ya-Fan; Hammond, Jeff R.; Bylaska, Eric J.; Aprà, Edoardo; van Dam, Hubertus J. J.; Li, Jun; Govind, Niranjan; Kowalski, Karol

    2016-01-01

    Lithium clusters Lin (n = 1-20) have been investigated with density functional theory (DFT) and coupled-cluster (CC) methods. The global minima are located via an improved basin-hopping algorithm. Simulated polarizabilities are in good agreement with the measured data generally. The simulated polarizabilities for Li6, Li12 and Li19 are in reasonable agreement when thermal effects are included, except the Li3 cluster. A linear correlation for the inverse relationship between the CCSD calculated polarizabilities and ionization potential (IP) has been reported to have the linear coefficient of 0.996, which further strengthens our simulations.

  4. Plasmon-Enhanced Multi-Ionization of Small Metal Clusters in Strong Femtosecond Laser Fields

    NASA Astrophysics Data System (ADS)

    Köller, L.; Schumacher, M.; Köhn, J.; Teuber, S.; Tiggesbäumker, J.; Meiwes-Broer, K. H.

    1999-05-01

    The multiply charging process of platinum cluster ions under intense field conditions show a strong dependence on the width of the femtosecond laser pulse. Increasing the pulse width from 140 to 600 fs while keeping the energy per pulse constant leads to an increase in the highest observed charge state z* of the ejected atoms from z* = 13 to z* = 20. This increased charging efficiency is explained by the evolution of the plasmon energy of the metal cluster upon the change in electron density during the Coulomb explosion process. Thus the time dependence of the charging of a cluster in an intense light field has been observed in real time.

  5. Exploration of the mechanism of the hydrolysis of chlorine nitrate in small water clusters using electronic structure methods

    SciTech Connect

    McNamara, J.P.; Hillier, I.H.

    1999-09-09

    High-level electronic structure calculations have been used to study the mechanism of hydrolysis of chlorine nitrate in neutral water clusters containing three to eight solvating water molecules. The calculations clarify some of the current uncertainties in the hydrolysis mechanism. As the size of the water cluster is increased, ClONO{sub 2} shows increasing ionization along the O{sub 2}NO-Cl bond consistent with the proposed predissociation in which the electrophilicity of the chlorine atom is enhanced, thus making it more susceptible to nucleophilic attack from a surface water molecule. A species akin to the experimentally observed intermediate, H{sub 2}OCl{sup +} is found to be stable in a cluster containing eight water molecules. The hydrolysis products, ionized nitric (H{sub 3}O{sup +}/NO{sub 3}{sup {minus}}) and molecular hypochlorous (HOCl) acids, are found to be stable in two different types of structures, containing six and eight water molecules. For the water cluster containing six water molecules, which has a structure related to ordinary hexagonal ice, ClONO{sub 2} is hydrolyzed to yield H{sub 3}O{sup +}/NO{sub 3}{sup {minus}}/HOCl, with essentially no barrier. The calculations thus predict that hydrolysis of ClONO{sub 2} on PSC ice aerosols can proceed spontaneously in small neutral water clusters.

  6. Investigating the borderline between a young star cluster and a small stellar association: a test case with Bochum 1

    NASA Astrophysics Data System (ADS)

    Bica, E.; Bonatto, C.; Dutra, C. M.

    2008-10-01

    Context: Usually, a loose stellar distribution can be classified as an OB stellar group, an association, or a young open cluster. We compare data with the typical OB association Vul OB1. Aims: Here, we discuss the nature of Bochum 1, a typical example of an object affected by the above classification problem. Methods: Field-decontaminated 2MASS photometry is used to analyse colour-magnitude diagrams (CMDs) and stellar radial density profiles (RDPs) of the structures present in the region of Bochum 1. Results: The field-decontaminated CMD of Bochum 1 shows main sequence (MS) and pre-main sequence (PMS) stars. We report two new small angular-size, compact young clusters and one embedded cluster in the area of Bochum 1. Vul OB1 harbours the young open cluster NGC 6823 and the very compact embedded cluster Cr 404. The Vul OB1 association includes the H II region Sh2-86, and its stellar content is younger (≈3 Myr) than that of Bochum 1 (≈9 Myr), which shows no gas emission. Bochum 1 harbours one of the newly found compact clusters as its core. The RDP of Bochum 1 is irregular and cannot be fitted by a King-like profile, which suggests significant erosion or dispersion of stars from a primordial cluster. Similarly to Bochum 1, the decontaminated CMD of NGC 6823 presents conspicuous MS and PMS sequences. Taken separately, RDPs of MS and PMS stars follow a King-like profile. The core shows an excess density of MS stars that mimics the profile of a post-core collapse cluster. At such a young age, it can be explained by an excess of stars formed in the prominent core. Conclusions: The present study suggests that Bochum 1 is a star cluster fossil remain that might be dynamically evolving into an OB association. Bochum 1 may be a missing link connecting early star cluster dissolution with the formation of low-mass OB associations.

  7. Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters

    NASA Astrophysics Data System (ADS)

    Galitskiy, S. A.; Artemyev, A. N.; Jänkälä, K.; Lagutin, B. M.; Demekhin, Ph. V.

    2015-01-01

    Cross sections and angular distribution parameters for the single-photon ionization of all electron orbitals of Li2-8 are systematically computed in a broad interval of the photoelectron kinetic energies for the energetically most stable geometry of each cluster. Calculations of the partial photoelectron continuum waves in clusters are carried out by the single center method within the Hartree-Fock approximation. We study photoionization cross sections per one electron and analyze in some details general trends in the photoionization of inner and outer shells with respect to the size and geometry of a cluster. The present differential cross sections computed for Li2 are in a good agreement with the available theoretical data, whereas those computed for Li3-8 clusters can be considered as theoretical predictions.

  8. Hartree-Fock calculation of the differential photoionization cross sections of small Li clusters.

    PubMed

    Galitskiy, S A; Artemyev, A N; Jänkälä, K; Lagutin, B M; Demekhin, Ph V

    2015-01-21

    Cross sections and angular distribution parameters for the single-photon ionization of all electron orbitals of Li2-8 are systematically computed in a broad interval of the photoelectron kinetic energies for the energetically most stable geometry of each cluster. Calculations of the partial photoelectron continuum waves in clusters are carried out by the single center method within the Hartree-Fock approximation. We study photoionization cross sections per one electron and analyze in some details general trends in the photoionization of inner and outer shells with respect to the size and geometry of a cluster. The present differential cross sections computed for Li2 are in a good agreement with the available theoretical data, whereas those computed for Li3-8 clusters can be considered as theoretical predictions. PMID:25612708

  9. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    NASA Astrophysics Data System (ADS)

    de Lara-Castells, M. P.; Aguirre, N. F.; Delgado-Barrio, G.; Villarreal, P.; Mitrushchenkov, A. O.

    2015-01-01

    An efficient full-configuration-interaction "nuclear orbital" treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic "solvent" wave-functions and applied to 3HeN clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped 3HeN clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-3HeN clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl2(X)-(4He )N clusters, are also shown.

  10. A full-configuration-interaction nuclear orbital approach and application for small doped He clusters

    SciTech Connect

    Lara-Castells, M. P. de Aguirre, N. F. Delgado-Barrio, G. Villarreal, P.; Mitrushchenkov, A. O.

    2015-01-22

    An efficient full-configuration-interaction 'nuclear orbital' treatment was developed as a benchmark quantum-chemistry-like method to calculate, ground and excited, fermionic 'solvent' wave-functions and applied to {sup 3}He{sub N} clusters with atomic or molecular impurities [J. Chem. Phys. (Communication) 125, 221101 (2006)]. The main difficulty in handling doped {sup 3}He{sub N} clusters lies in the Fermi-Dirac nuclear statistics, the wide amplitudes of the He-dopant and He-He motions, and the hard-core He-He interaction at short distances. This paper overviews the theoretical approach and its recent applications to energetic, structural and spectroscopic aspects of different dopant-{sup 3}He{sub N} clusters. Preliminary results by using the latest version of the FCI-NO computational implementation, to bosonic Cl{sub 2}(X)-({sup 4}He){sub N} clusters, are also shown.

  11. Structural stability and electronic properties of small gold clusters induced by 3p electron atoms

    NASA Astrophysics Data System (ADS)

    Zhang, Meng; Yang, Su-Bin; Feng, Xiao-Juan; Zhao, Li-Xia; Zhang, Hong-Yu; Luo, You-Hua

    2013-01-01

    The geometries and electronic properties of gold clusters doped with atoms containing 3 p valence electrons (MAu n ; M = Al, Si, P, S, Cl; n = 2-8) have been systematically investigated using density functional theory (DFT) at the PBE/LANL2DZ level. A number of low-energy isomers are identified for neutral MAu n clusters. It is found that doping with different 3 p impurity atoms can drastically influence the geometrical structures, relative stabilities, electronic properties, and growth-pattern behaviors of gold clusters, which is very different from the case of 3 d transition-metal impurity doped Au n clusters. Partially filled 3 p electron impurities can stabilize Au clusters. In particular, SiAu4 cluster with T d symmetry have been found to have highly stable geometries and electronic structures with binding energies of 2.43 eV per atom (0.96 eV higher than pristine Au5 clusters), large HOMO-LUMO gaps (2.17 eV), and vertical ionization potentials of 8.68 eV. Using scalar relativistic molecular dynamics at T = 300 K, we show that the T d symmetry structure of SiAu4 is stable. The frontier molecular orbitals (HOMO and LUMO) and the partial densities of states (PDOS) show that strong hybridization occurs between the atomic orbitals of Si and Au atoms, resulting in strong Si-Au bonding. In addition, the vertical ionization potential, the vertical electron affinity, and charge transfers of MAu n clusters have also been analyzed. Our results are in good agreement with available experimental data.

  12. Silicon Nanowires with High-k Hafnium Oxide Dielectrics for Sensitive Detection of Small Nucleic Acid Oligomers

    PubMed Central

    Dorvel, Brian R.; Reddy, Bobby; Go, Jonghyun; Guevara, Carlos Duarte; Salm, Eric; Alam, Muhammad Ashraful; Bashir, Rashid

    2012-01-01

    Nanobiosensors based on silicon nanowire field effect transistors offer advantages of low cost, label-free detection, and potential for massive parallelization. As a result, these sensors have often been suggested as an attractive option for applications in Point-of-care (POC) medical diagnostics. Unfortunately, a number of performance issues such as gate leakage and current instability due to fluid contact, have prevented widespread adoption of the technology for routine use. High-k dielectrics, such as hafnium oxide (HfO2), have the known ability to address these challenges by passivating the exposed surfaces against destabilizing concerns of ion transport. With these fundamental stability issues addressed, a promising target for POC diagnostics and SiNWFET’s has been small oligonucleotides, more specifically microRNA (miRNA). MicroRNA’s are small RNA oligonucleotides which bind to messenger RNA’s, causing translational repression of proteins, gene silencing, and expressions are typically altered in several forms of cancer. In this paper, we describe a process for fabricating stable HfO2 dielectric based silicon nanowires for biosensing applications. Here we demonstrate sensing of single stranded DNA analogues to their microRNA cousins using miR-10b and miR-21 as templates, both known to be upregulated in breast cancer. We characterize the effect of surface functionalization on device performance using the miR-10b DNA analogue as the target sequence and different molecular weight poly-l-lysine as the functionalization layer. By optimizing the surface functionalization and fabrication protocol, we were able to achieve <100fM detection levels of miR-10b DNA analogue, with a theoretical limit of detection of 1fM. Moreover, the non-complementary DNA target strand, based on miR-21, showed very little response, indicating a highly sensitive and highly selective biosensing platform. PMID:22695179

  13. The Search for Multiple Populations in Magellanic Cloud Clusters I: Two Stellar Populations in the Small Magellanic Cloud Globular Cluster NGC 121

    NASA Astrophysics Data System (ADS)

    Niederhofer, F.; Bastian, N.; Kozhurina-Platais, V.; Larsen, S.; Salaris, M.; Dalessandro, E.; Mucciarelli, A.; Cabrera-Ziri, I.; Cordero, M.; Geisler, D.; Hilker, M.; Hollyhead, K.; Kacharov, N.; Lardo, C.; Li, C.; Mackey, D.; Platais, I.

    2016-09-01

    We started a photometric survey using the WFC3/UVIS instrument onboard the Hubble Space Telescope to search for multiple populations within Magellanic Cloud star clusters at various ages. In this paper, we introduce this survey. As first results of this programme, we also present multi-band photometric observations of NGC 121 in different filters taken with the WFC3/UVIS and ACS/WFC instruments. We analyze the colour-magnitude diagram (CMD) of NGC 121, which is the only "classical" globular cluster within the Small Magellanic Cloud. Thereby, we use the pseudo-colour CF336W, F438W, F343N = (F336W - F438W) - (F438W - F343N) to separate populations with different C and N abundances. We show that the red giant branch splits up in two distinct populations when using this colour combination. NGC 121 thus appears to be similar to Galactic globular clusters in hosting multiple populations. The fraction of enriched stars (N rich, C poor) in NGC 121 is about 32%±3%, which is lower than the median fraction found in Milky Way globular clusters. The enriched population seems to be more centrally concentrated compared to the primordial one. These results are consistent with the recent results by Dalessandro et al. (2016). The morphology of the Horizontal Branch in a CMD using the optical filters F555W and F814W is best produced by a population with a spread in Helium of ΔY=0.025±0.005.

  14. Structures of small Pd Pt bimetallic clusters by Monte Carlo simulation

    NASA Astrophysics Data System (ADS)

    Cheng, Daojian; Huang, Shiping; Wang, Wenchuan

    2006-11-01

    Segregation phenomena of Pd-Pt bimetallic clusters with icosahedral and decahedral structures are investigated by using Monte Carlo method based on the second-moment approximation of the tight-binding (TB-SMA) potentials. The simulation results indicate that the Pd atoms generally lie on the surface of the smaller clusters. The three-shell onion-like structures are observed in 55-atom Pd-Pt bimetallic clusters, in which a single Pd atom is located in the center, and the Pt atoms are in the middle shell, while the Pd atoms are enriched on the surface. With the increase of Pd mole fraction in 55-atom Pd-Pt bimetallic clusters, the Pd atoms occupy the vertices of clusters first, then edge and center sites, and finally the interior shell. It is noticed that some decahedral structures can be transformed into the icosahedron-like structure at 300 and 500 K. Comparisons are made with previous experiments and theoretical studies of Pd-Pt bimetallic clusters.

  15. Infrared-induced reactivity of N2O on small gas-phase rhodium clusters.

    PubMed

    Hamilton, Suzanne M; Hopkins, W Scott; Harding, Dan J; Walsh, Tiffany R; Haertelt, Marko; Kerpal, Christian; Gruene, Philipp; Meijer, Gerard; Fielicke, André; Mackenzie, Stuart R

    2011-03-31

    Far- and mid-infrared multiple photon dissociation spectroscopy has been employed to study both the structure and surface reactivity of isolated cationic rhodium clusters with surface-adsorbed nitrous oxide, Rh(n)N(2)O(+) (n = 4-8). Comparison of experimental spectra recorded using the argon atom tagging method with those calculated using density functional theory (DFT) reveals that the nitrous oxide is molecularly bound on the rhodium cluster via the terminal N-atom. Binding is thought to occur exclusively on atop sites with the rhodium clusters adopting close-packed structures. In related, but conceptually different experiments, infrared pumping of the vibrational modes corresponding with the normal modes of the adsorbed N(2)O has been observed to result in the decomposition of the N(2)O moiety and the production of oxide clusters. This cluster surface chemistry is observed for all cluster sizes studied except for n = 5. Plausible N(2)O decomposition mechanisms are given based on DFT calculations using exchange-correlation functionals. Similar experiments pumping the Rh-O stretch in Rh(n)ON(2)O(+) complexes, on which the same chemistry is observed, confirm the thermal nature of this reaction. PMID:21391545

  16. Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl-Water Clusters.

    PubMed

    Samanta, Amit K; Wang, Yimin; Mancini, John S; Bowman, Joel M; Reisler, Hanna

    2016-05-11

    This Review summarizes recent research on vibrational predissociation (VP) of hydrogen-bonded clusters. Specifically, the focus is on breaking of hydrogen bonds following excitation of an intramolecular vibration of the cluster. VP of the water dimer and trimer, HCl clusters, and mixed HCl-water clusters are the major topics, but related work on hydrogen halide dimers and trimers, ammonia clusters, and mixed dimers with polyatomic units are reviewed for completion and comparison. The theoretical focus is on generating accurate potential energy surfaces (PESs) that can be used in detailed dynamical calculations, mainly using the quasiclassical trajectory approach. These PESs have to extend from the region describing large amplitude motion around the minimum to regions where fragments are formed. The experimental methodology exploits velocity map imaging to generate pair-correlated product translational energy distributions from which accurate bond dissociation energies of dimers and trimers and energy disposal in fragments are obtained. The excellent agreement between theory and experiment on bond dissociation energies, energy disposal in fragments, and the contributions of cooperativity demonstrates that it is now possible, with state-of-the-art experimental and theoretical methods, to make accurate predictions about dynamical and energetic properties of dissociating clusters. PMID:26840554

  17. From monomer to bulk: appearance of the structural motif of solid iodine in small clusters.

    PubMed

    Hulkko, Eero; Kiljunen, Toni; Kiviniemi, Tiina; Pettersson, Mika

    2009-01-28

    Formation of iodine clusters in a solid krypton matrix was studied using resonance Raman spectroscopy with a 1 cm(-1) resolution. The clusters were produced by annealing of the solid and recognized by appearance of additional spectral transitions. Two distinct regions, red-shifted from the fundamental vibrational wavenumber of the isolated I(2) at 211 cm(-1), were observed in the signal. The intermediate region spans the range 196-208 cm(-1), and the ultimate region consists of two peaks at 181 and 190 cm(-1) nearly identical to crystalline I(2). The experimental results were compared to DFT-D level electronic structure calculations of planar (I(2))(n) clusters (n = 1-7). The dimer, trimer, and tetramer structures, where the I(2) molecule is complexed from one end, were found to exhibit vibrational shifts corresponding to the intermediate size clusters. The larger, bulklike shift appears when the iodine molecule is coordinated from two opposite directions as in the case of a pentamer and higher clusters. Starting from the pentamer, the structural motif of crystalline iodine is clearly recognized in the clusters. PMID:19123809

  18. Porous silicon Bloch surface and sub-surface wave structure for simultaneous detection of small and large molecules

    NASA Astrophysics Data System (ADS)

    Rodriguez, Gilberto A.; Lonai, John D.; Mernaugh, Raymond L.; Weiss, Sharon M.

    2014-08-01

    A porous silicon (PSi) Bloch surface wave (BSW) and Bloch sub-surface wave (BSSW) composite biosensor is designed and used for the size-selective detection of both small and large molecules. The BSW/BSSW structure consists of a periodic stack of high and low refractive index PSi layers and a reduced optical thickness surface layer that gives rise to a BSW with an evanescent tail that extends above the surface to enable the detection of large surface-bound molecules. Small molecules were detected in the sensor by the BSSW, which is a large electric field intensity spatially localized to a desired region of the Bragg mirror and is generated by the implementation of a step or gradient refractive index profile within the Bragg mirror. The step and gradient BSW/BSSW sensors are designed to maximize both resonance reflectance intensity and sensitivity to large molecules. Size-selective detection of large molecules including latex nanospheres and the M13KO7 bacteriophage as well as small chemical linker molecules is reported.

  19. Electronic Structure and Thermochemical Parameters of the Silicon-Doped Boron Clusters BnSi, with n = 8-14, and Their Anions.

    PubMed

    Mai, Dang Thi Tuyet; Duong, Long Van; Tai, Truong Ba; Nguyen, Minh Tho

    2016-05-26

    We performed a systematic investigation on silicon-doped boron clusters BnSi (n = 8-14) in both neutral and anionic states using quantum chemical methods. Thermochemical properties of the lowest-lying isomers of BnSi(0/-) clusters such as total atomization energies, heats of formation at 0 and 298 K, average binding energies, dissociation energies, etc. were evaluated by using the composite G4 method. The growth pattern for BnSi(0/-) with n = 8-14 is established as follows: (i) BnSi(0/-) clusters tend to be constructed by substituting B atom by Si-atom or adding one Si-impurity into the parent Bn clusters with n to be even number, and (ii) Si favors an external position of the Bn frameworks. Our theoretical results reveal that B8Si, B9Si(-), B10Si and B13Si(-) are systems with enhanced stability due to having high average binding energies, second-order difference in energies and dissociation energies. Especially, by analyzing the MOs, ELF, and ring current maps, the enhanced stability of B8Si can be rationalized in terms of a triple aromaticity. PMID:27128361

  20. The Spatial Distribution of Satellite Galaxies within Halos: Measuring the Very Small Scale Angular Clustering of SDSS Galaxies

    NASA Astrophysics Data System (ADS)

    Piscionere, Jennifer A.; Berlind, Andreas A.; McBride, Cameron K.; Scoccimarro, Román

    2015-06-01

    We measure the angular clustering of galaxies from the Sloan Digital Sky Survey (SDSS) Data Release 7 in order to probe the spatial distribution of satellite galaxies within their dark matter halos. Specifically, we measure the angular correlation function on very small scales (7″–320″) in a range of luminosity threshold samples (absolute r-band magnitudes from ‑18 up to ‑21) that are constructed from the subset of SDSS that has been spectroscopically observed more than once (the so-called plate overlap region). We choose to measure angular clustering in this reduced survey footprint in order to minimize the effects of fiber collision incompleteness, which are otherwise substantial on these small scales, and we discuss the possible impact that fiber collisions have on our measurements. We model our clustering measurements using a fully numerical halo model that populates dark matter halos in N-body simulations to create realistic mock galaxy catalogs. The model has free parameters that specify both the number and spatial distribution of galaxies within their host halos. We adopt a flexible density profile for the spatial distribution of satellite galaxies that is similar to the dark matter Navarro–Frenk–White (NFW) profile, except that the inner slope is allowed to vary. We find that the angular clustering of our most luminous samples ({{M}r} < ‑20 and ‑21) suggests that luminous satellite galaxies have substantially steeper inner density profiles than NFW. Lower-luminosity samples are less constraining, however, and are consistent with satellite galaxies having shallow density profiles. Our results confirm the findings of Watson et al. while using different clustering measurements and modeling methodology.

  1. Hypersonic phononic stopbands at small angles of wave incidence in porous silicon multilayers

    NASA Astrophysics Data System (ADS)

    Aliev, Gazi N.; Goller, Bernhard

    2015-08-01

    We report theoretical simulation and experimental observation of the mode conversion effect in a hypersonic distributed Bragg reflector of porous silicon. Acoustic transmission of longitudinal waves through the multilayered structure has been measured in the frequency range 0-3 GHz. It is found that the measured transmittance at the gap frequencies is always higher than that theoretically predicted for normal incidence. We attribute this to non-perpendicular wave propagation that was not deliberately sought, which subsequently increases the center gap transmittance due to the mode conversion effect. Oblique incidence with angles of about 1° results in truncated gap depth in acoustic transmission spectra from about  -80 dB, and deeper, to about  -40 dB and shallower. The spectra were simulated by employing the stiffness matrix method. Porosity-dependent acoustic viscous damping was included in the calculations. A way to optimize reflectors in the frequency range, where the forbidden gaps for longitudinal and shear waves overlap, is discussed.

  2. Disease spread in small-size directed networks: epidemic threshold, correlation between links to and from nodes, and clustering.

    PubMed

    Moslonka-Lefebvre, Mathieu; Pautasso, Marco; Jeger, Mike J

    2009-10-01

    Network epidemiology has mainly focused on large-scale complex networks. It is unclear whether findings of these investigations also apply to networks of small size. This knowledge gap is of relevance for many biological applications, including meta-communities, plant-pollinator interactions and the spread of the oomycete pathogen Phytophthora ramorum in networks of plant nurseries. Moreover, many small-size biological networks are inherently asymmetrical and thus cannot be realistically modelled with undirected networks. We modelled disease spread and establishment in directed networks of 100 and 500 nodes at four levels of connectance in six network structures (local, small-world, random, one-way, uncorrelated, and two-way scale-free networks). The model was based on the probability of infection persistence in a node and of infection transmission between connected nodes. Regardless of the size of the network, the epidemic threshold did not depend on the starting node of infection but was negatively related to the correlation coefficient between in- and out-degree for all structures, unless networks were sparsely connected. In this case clustering played a significant role. For small-size scale-free directed networks to have a lower epidemic threshold than other network structures, there needs to be a positive correlation between number of links to and from nodes. When this correlation is negative (one-way scale-free networks), the epidemic threshold for small-size networks can be higher than in non-scale-free networks. Clustering does not necessarily have an influence on the epidemic threshold if connectance is kept constant. Analyses of the influence of the clustering on the epidemic threshold in directed networks can also be spurious if they do not consider simultaneously the effect of the correlation coefficient between in- and out-degree. PMID:19545575

  3. CO near the Pleiades: Encounter of a star cluster with a small molecular cloud

    NASA Technical Reports Server (NTRS)

    Bally, J.; White, R. E.

    1986-01-01

    Although there is a large amount of interstellar matter near the Pleiades star cluster, the observed dust and gas is not a remnant of the placental molecular cloud from which the star cluster was formed. Carbon monoxide (CO) associated with the visible reflection nebulae was discovered by Cohen (1975). Its radial velocity differs from that of the cluster by many times the cluster escape velocity, which implies that the cloud-cluster association is the result of a chance encounter. This circumstance and the proximity of the Pleiades to the sun creates an unique opportunity for study of interstellar processes at high spatial resolution. To study the molecular component of the gas, a 1.7 square degree field was mapped with the AT&T Bell Laboratories 7-meter antenna (1.7' beam) on a 1' grid in the J=1.0 C(12)O line, obtaining over 6,000 spectra with 50 kHz resolution. The cloud core was mapped in the J=1-0 line of C(13)O. Further observations include an unsuccessful search for CS (J=2-1) at AT&T BL, and some C(12)O J=2-1 spectra obtained at the Millimeter Wave Observatory of the University of Texas.

  4. Quantum chemical study of small BnCm cluster structures and their physical properties

    NASA Astrophysics Data System (ADS)

    Sharipov, Alexander S.; Loukhovitski, Boris I.; Starik, Alexander M.

    2015-09-01

    Different isomeric forms of BnCm clusters with n = 0, ..., 5, m = 0, ..., 5 with the isomerization energy up to 5 eV have been identified by using the multi-step heuristic algorithm based on semiempirical, ab initio and density functional theory calculations. Physical properties, such as rotational constants and characteristic vibrational temperatures, collision diameter, enthalpy of formation, cohesive energy, dipole moment, static isotropic polarizability and magnetic moment of different isomeric forms have been obtained with the usage of density functional theory. It has been revealed that the electric properties of clusters depend on their structure. It was found that the isomers with linear structure contribute mostly to the average polarizability of the ensemble of the isomeric forms of given class of clusters. Temperature-dependent thermodynamic properties of clusters including specific heat capacity and entropy were calculated taking into account the contribution of excited electronic states and possible isomeric forms in the anharmonic oscillator approximation for vibrational degrees of freedom. It was shown that the effect of structural isomers on the thermodynamic properties of the Boltzmann ensemble of clusters can be significant. Supplementary material in the form of one zip file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2015-60308-0

  5. Tracing non-equilibrium plasma dynamics on the attosecond timescale in small clusters

    NASA Astrophysics Data System (ADS)

    Saalmann, Ulf; Georgescu, Ionut; Rost, Jan M.

    2008-02-01

    It is shown by microscopic calculations that the energy absorption of a rare-gas cluster from a vacuum-ultraviolet (VUV) pulse can be traced with time-delayed extreme-ultraviolet (XUV) attosecond probe pulses by measuring the kinetic energy of the electrons detached by the probe pulse. By means of this scheme we demonstrate that, for pump pulses as short as one femtosecond, the charging of the cluster proceeds during the formation of an electronic nano-plasma inside the cluster. Using moderate harmonics for the VUV and high harmonics for the XUV pulse from the same near-infrared laser source, this scheme with well defined time delays between pump and probe pulses should be experimentally realizable. Going to even shorter pulse durations we predict that pump and probe pulses of about 250 attoseconds can induce and monitor non-equilibrium dynamics of the nano-plasma.

  6. Communication. Kinetics of scavenging of small, nucleating clusters. First nucleation theorem and sum rules

    SciTech Connect

    Malila, Jussi; McGraw, Robert; Laaksonen, Ari; Lehtinen, Kari E. J.

    2015-01-07

    Despite recent advances in monitoring nucleation from a vapor at close-to-molecular resolution, the identity of the critical cluster, forming the bottleneck for the nucleation process, remains elusive. During past twenty years, the first nucleation theorem has been often used to extract the size of the critical cluster from nucleation rate measurements. However, derivations of the first nucleation theorem invoke certain questionable assumptions that may fail, e.g., in the case of atmospheric new particle formation, including absence of subcritical cluster losses and heterogeneous nucleation on pre-existing nanoparticles. Here we extend the kinetic derivation of the first nucleation theorem to give a general framework to include such processes, yielding sum rules connecting the size dependent particle formation and loss rates to the corresponding loss-free nucleation rate and the apparent critical size from a naïve application of the first nucleation theorem that neglects them.

  7. Communication. Kinetics of scavenging of small, nucleating clusters. First nucleation theorem and sum rules

    DOE PAGESBeta

    Malila, Jussi; McGraw, Robert; Laaksonen, Ari; Lehtinen, Kari E. J.

    2015-01-07

    Despite recent advances in monitoring nucleation from a vapor at close-to-molecular resolution, the identity of the critical cluster, forming the bottleneck for the nucleation process, remains elusive. During past twenty years, the first nucleation theorem has been often used to extract the size of the critical cluster from nucleation rate measurements. However, derivations of the first nucleation theorem invoke certain questionable assumptions that may fail, e.g., in the case of atmospheric new particle formation, including absence of subcritical cluster losses and heterogeneous nucleation on pre-existing nanoparticles. Here we extend the kinetic derivation of the first nucleation theorem to give amore » general framework to include such processes, yielding sum rules connecting the size dependent particle formation and loss rates to the corresponding loss-free nucleation rate and the apparent critical size from a naïve application of the first nucleation theorem that neglects them.« less

  8. Influence of Cr doping on the stability and structure of small cobalt oxide clusters

    SciTech Connect

    Tung, Nguyen Thanh; Lievens, Peter; Janssens, Ewald; Tam, Nguyen Minh; Nguyen, Minh Tho

    2014-07-28

    The stability of mass-selected pure cobalt oxide and chromium doped cobalt oxide cluster cations, Co{sub n}O{sub m}{sup +} and Co{sub n−1}CrO{sub m}{sup +} (n = 2, 3; m = 2–6 and n = 4; m = 3–8), has been investigated using photodissociation mass spectrometry. Oxygen-rich Co{sub n}O{sub m}{sup +} clusters (m ⩾ n + 1 for n = 2, 4 and m ⩾ n + 2 for n = 3) prefer to photodissociate via the loss of an oxygen molecule, whereas oxygen poorer clusters favor the evaporation of oxygen atoms. Substituting a single Co atom by a single Cr atom alters the dissociation behavior. All investigated Co{sub n−1}CrO{sub m}{sup +} clusters, except CoCrO{sub 2}{sup +} and CoCrO{sub 3}{sup +}, prefer to decay by eliminating a neutral oxygen molecule. Co{sub 2}O{sub 2}{sup +}, Co{sub 4}O{sub 3}{sup +}, Co{sub 4}O{sub 4}{sup +}, and CoCrO{sub 2}{sup +} are found to be relatively difficult to dissociate and appear as fragmentation product of several larger clusters, suggesting that they are particularly stable. The geometric structures of pure and Cr doped cobalt oxide species are studied using density functional theory calculations. Dissociation energies for different evaporation channels are calculated and compared with the experimental observations. The influence of the dopant atom on the structure and the stability of the clusters is discussed.

  9. Photon-Induced Thermal Desorption of CO from Small Metal-Carbonyl Clusters

    NASA Astrophysics Data System (ADS)

    Lüttgens, G.; Pontius, N.; Bechthold, P. S.; Neeb, M.; Eberhardt, W.

    2002-02-01

    Thermal CO desorption from photoexcited free metal-carbonyl clusters has been resolved in real time using two-color pump-probe photoelectron spectroscopy. Sequential energy dissipation steps between the initial photoexcitation and the final desorption event, e.g., electron relaxation and thermalization, have been resolved for Au2(CO)- and Pt2(CO)-5. The desorption rates for the two clusters differ considerably due to the different numbers of vibrational degrees of freedom. The unimolecular CO-desorption thresholds of Au2(CO)- and Pt2(CO)-5 have been approximated by means of a statistical Rice-Ramsperger-Kassel calculation using the experimentally derived desorption rate constants.

  10. Small Titanium Oxo Clusters: Primary Structures of Titanium(IV) in Water.

    PubMed

    Zhang, Guanyun; Hou, Jie; Tung, Chen-Ho; Wang, Yifeng

    2016-04-01

    For sol-gel synthesis of titanium oxide, the titanium(IV) precursors are dissolved in water to form clear solutions. However, the solution status of titanium(IV) remains unclear. Herein three new and rare types of titanium oxo clusters are isolated from aqueous solutions of TiOSO4 and TiCl4 without using organic ligands. Our results indicate that titanium(IV) is readily hydrolyzed into oxo oligomers even in highly acidic solutions. The present clusters provide precise structural information for future characterization of the solution species and structural evolution of titanium(IV) in water and, meanwhile, are new molecular materials for photocatalysis. PMID:26990885

  11. Frequency and Relative Prevalence of Calcium Blips and Puffs in a Model of Small IP3R Clusters

    PubMed Central

    Qi, Hong; Huang, Yandong; Rüdiger, Sten; Shuai, Jianwei

    2014-01-01

    In this work, we model the local calcium release from clusters with a few inositol 1,4,5-trisphosphate receptor (IP3R) channels, focusing on the stochastic process in which an open channel either triggers other channels to open (as a puff) or fails to cause any channel to open (as a blip). We show that there are linear relations for the interevent interval (including blips and puffs) and the first event latency against the inverse cluster size. However, nonlinearity is found for the interpuff interval and the first puff latency against the inverse cluster size. Furthermore, the simulations indicate that the blip fraction among all release events and the blip frequency are increasing with larger basal [Ca2+], with blips in turn giving a growing contribution to basal [Ca2+]. This result suggests that blips are not just lapses to trigger puffs, but they may also possess a biological function to contribute to the initiation of calcium waves by a preceding increase of basal [Ca2+] in cells that have small IP3R clusters. PMID:24896114

  12. Detection of the YORP Effect for Small Asteroids in the Karin Cluster

    NASA Astrophysics Data System (ADS)

    Carruba, V.; Nesvorný, D.; Vokrouhlický, D.

    2016-06-01

    The Karin cluster is a young asteroid family thought to have formed only ≃ 5.75 Myr ago. The young age can be demonstrated by numerically integrating the orbits of Karin cluster members backward in time and showing the convergence of the perihelion and nodal longitudes (as well as other orbital elements). Previous work has pointed out that the convergence is not ideal if the backward integration only accounts for the gravitational perturbations from the solar system planets. It improves when the thermal radiation force known as the Yarkovsky effect is accounted for. This argument can be used to estimate the spin obliquities of the Karin cluster members. Here we take advantage of the fast growing membership of the Karin cluster and show that the obliquity distribution of diameter D≃ 1{--}2 km Karin asteroids is bimodal, as expected if the YORP effect acted to move obliquities toward extreme values (0° or 180°). The measured magnitude of the effect is consistent with the standard YORP model. The surface thermal conductivity is inferred to be 0.07–0.2 W m‑1 K‑1 (thermal inertia ≃ 300{--}500 J m‑2 K‑1 s{}-1/2). We find that the strength of the YORP effect is roughly ≃ 0.7 of the nominal strength obtained for a collection of random Gaussian spheroids. These results are consistent with a surface composed of rough, rocky regolith. The obliquity values predicted here for 480 members of the Karin cluster can be validated by the light-curve inversion method.

  13. Use of correlated potential harmonic basis functions for the description of the {sup 4}He trimer and small clusters

    SciTech Connect

    Das, Tapan Kumar; Chakrabarti, Barnali; Canuto, Sylvio

    2011-04-28

    A correlated many-body basis function is used to describe the {sup 4}He trimer and small helium clusters ({sup 4}He{sub N}) with N= 4 - 9. A realistic helium dimer potential is adopted. The ground state results of the {sup 4}He dimer and trimer are in close agreement with earlier findings. But no evidence is found for the existence of Efimov state in the trimer for the actual {sup 4}He-{sup 4}He interaction. However, decreasing the potential strength we calculate several excited states of the trimer which exhibit Efimov character. We also solve for excited state energies of these clusters which are in good agreement with Monte Carlo hyperspherical description.

  14. Site- and geometry-specific CH...O interaction in small acetaldehyde clusters studied with core-electron excitation spectroscopy in the carbon K-edge region

    NASA Astrophysics Data System (ADS)

    Tabayashi, K.; Tsutsumi, Y.; Chohda, M.; Takahashi, O.; Tamenori, Y.; Higuchi, I.; Suzuki, I. H.; Nagaoka, S.; Gejo, T.; Honma, K.

    2011-04-01

    Site-dependent C1s-core excitation spectra of small acetaldehyde (AAL) clusters have been studied under the cluster regime of beam conditions. The excitation spectra of the clusters were generated by monitoring the partial-ion-yields of cluster-origin fragments. Comparison of the cluster bands with the monomer bands revealed that the band intensities of C1s core-to-Rydberg transitions come to be strongly excitation-site dependent upon cluster formation showing significant reduction of C1sHCO→Ryd bands relative to the monomer bands. Computer modeling of X-ray absorption spectra using a density functional theory calculation demonstrated that the intensity reduction is the outcome of the site- and geometry-specific CH...O interaction where hydrogen-bonding association between the aldehyde (HCO) sites of different AAL molecules takes place exclusively within the clusters. As the representatives of small AAL clusters (n>=3), two types of molecular complexes (a planar cyclic trimer and a tetramer with a stack of two dimers) were derived to rationalize the site-dependence of the experimental C1s excitation spectra. Spectral simulation of the above complexes could reproduce the experimental site-dependence of the core-to-Rydberg band-features upon clusterization, indicative of significant contribution of these clusters under the present beam-stagnation condition.

  15. Moiré fringe analysis of small precipitates in melt-spun titanium-silicon alloys.

    PubMed

    Chumbley, L S; Fraser, H L

    1990-01-01

    Oxygen-contaminated, melt-spun, binary Ti-Si alloys have been examined by using transmission electron microscopy. The microstructure of alloys in the range of 4 to 10% Si (by weight) are cellular and consist primarily of alpha-Ti and the silicide Ti5Si3. Contained only within the Ti5Si3 regions are small, approximately spherical particles which are less than or equal to 10 nm in diameter. Due to their small size, the crystal structure of these particles could not be determined by using conventional diffraction techniques such as Selected Area or Convergent Beam Diffraction. By conducting a number of tilting experiments and observing the moiré fringe patterns produced when various matrix Ti5Si3 planes were used to image the sample, the crystal structure of the particles and the orientation relationship which exists between them and the matrix were deduced. The unknown particles, termed the Z phase, were found to be hexagonal with slightly different lattice parameters from the matrix Ti5Si3. Their relationship with the matrix was such that they appeared to be totally coherent. This may indicate that Z is an oxide based on the intermetallic Ti5Si3. PMID:2299418

  16. Clustering and classical analysis of clinical and placental phenotypes in fetal growth restriction and constitutional fetal smallness.

    PubMed

    Stanek, Jerzy; Biesiada, Jacek

    2016-06-01

    This study aims to determine whether placental examination can be used to distinguish between pathologic fetal growth restriction (FGR) and constitutional fetal smallness. Data were extracted from a clinicoplacental database of high risk pregnancies during the period 1994-2013. These data were used to compare the 590 consecutive cases having birth weights below the 10th percentile with the 5201 remaining cases having gestational ages ≥20 weeks. The authors analyzed 20 clinical and 46 placental phenotypes using classical statistics, clustering analysis, and multidimensional scaling. Of the low-birth-weight babies, the following types of cases were compared: Four categories of placental phenotypes (those with features of poor uteroplacental perfusion, postuterine placental pathology, chronic inflammation, and a mixed category) better defined the presumably true FGR than did the clinical phenotypes. Maternal smoking and oligohydramnios were associated with fewer abnormal placental phenotypes than were maternal hypertensive diseases and abnormal Dopplers. Early-onset cases of fetal smallness clustered with placental features of poor uteroplacental perfusion, whereas late onset cases did not. Placental examination helps to retrospectively distinguish constitutionally small fetuses from those that are pathologically growth restricted. The latter correlate best with the clinical risk for FGR and with early-onset FGR. This correlation may have prognostic significance for the child and for future pregnancies, since hypoxic placental lesions can occur without clinical risk factors but with a tendency to recur in future pregnancies. PMID:27238719

  17. Magnetism and exchange interaction of small rare-earth clusters; Tb as a representative

    PubMed Central

    Peters, Lars; Ghosh, Saurabh; Sanyal, Biplab; van Dijk, Chris; Bowlan, John; de Heer, Walt; Delin, Anna; Di Marco, Igor; Eriksson, Olle; Katsnelson, Mikhail I.; Johansson, Börje; Kirilyuk, Andrei

    2016-01-01

    Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to that of bulk, and to exhibit irregular oscillations as a function of the interatomic distance. From electronic structure theory we find that the theoretical magnetic moments oscillate with cluster size in exact agreement with experimental data. Unlike the bulk, the oscillation is not caused by the RKKY mechanism. Instead, the inter-atomic exchange is shown to be driven by a competition between wave-function overlap of the 5d shell and the on-site exchange interaction, which leads to a competition between ferromagnetic double-exchange and antiferromagnetic super-exchange. This understanding opens up new ways to tune the magnetic properties of rare-earth based magnets with nano-sized building blocks. PMID:26795239

  18. Magnetism and exchange interaction of small rare-earth clusters; Tb as a representative.

    PubMed

    Peters, Lars; Ghosh, Saurabh; Sanyal, Biplab; van Dijk, Chris; Bowlan, John; de Heer, Walt; Delin, Anna; Di Marco, Igor; Eriksson, Olle; Katsnelson, Mikhail I; Johansson, Börje; Kirilyuk, Andrei

    2016-01-01

    Here we follow, both experimentally and theoretically, the development of magnetism in Tb clusters from the atomic limit, adding one atom at a time. The exchange interaction is, surprisingly, observed to drastically increase compared to that of bulk, and to exhibit irregular oscillations as a function of the interatomic distance. From electronic structure theory we find that the theoretical magnetic moments oscillate with cluster size in exact agreement with experimental data. Unlike the bulk, the oscillation is not caused by the RKKY mechanism. Instead, the inter-atomic exchange is shown to be driven by a competition between wave-function overlap of the 5d shell and the on-site exchange interaction, which leads to a competition between ferromagnetic double-exchange and antiferromagnetic super-exchange. This understanding opens up new ways to tune the magnetic properties of rare-earth based magnets with nano-sized building blocks. PMID:26795239

  19. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    NASA Technical Reports Server (NTRS)

    Kahn, L. R.

    1982-01-01

    Metal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations.

  20. Small clusters of fast-growing trees enhance forest structure on restored bottomland sites

    USGS Publications Warehouse

    Twedt, D.J.

    2006-01-01

    Despite the diversity of trees in bottomland forests, restoration on bottomland sites is often initiated by planting only a few species of slow-growing, hard mast?producing trees. Although successful at establishing trees, these young forests are slow to develop vertical structure, which is a key predictor of forest bird colonization. Furthermore, when natural seed sources are few, restored sites may be depauperate in woody species. To increase richness of woody species, maximum tree height, and total stem density, I supplemented traditional plantings on each of 40 bottomland restoration sites by planting 96 Eastern cottonwood (Populus deltoides) and American sycamore (Platanus occidentalis) in eight clusters of 12 trees. First year survival of cottonwood stem cuttings (25%) and sycamore seedlings (47%) was poor, but survival increased when afforded protection from competition with weeds. After five growing seasons, 165 of these 320 supplemental tree clusters had at least one surviving tree. Vegetation surrounding surviving clusters of supplemental trees harbored a greater number of woody species, increased stem density, and greater maximum tree height than was found on paired restoration sites without supplemental trees. These increases were primarily accounted for by the supplemental trees.

  1. Synthesis and catalytic properties of metal clusters encapsulated within small-pore (SOD, GIS, ANA) zeolites.

    PubMed

    Goel, Sarika; Wu, Zhijie; Zones, Stacey I; Iglesia, Enrique

    2012-10-24

    The synthesis protocols for encapsulation of metal clusters reported here expand the diversity in catalytic chemistries made possible by the ability of microporous solids to select reactants, transition states, and products on the basis of their molecular size. We report a synthesis strategy for the encapsulation of noble metals and their oxides within SOD (Sodalite, 0.28 nm × 0.28 nm), GIS (Gismondine, 0.45 nm × 0.31 nm), and ANA (Analcime, 0.42 nm × 0.16 nm) zeolites. Encapsulation was achieved via direct hydrothermal synthesis for SOD and GIS using metal precursors stabilized by ammonia or organic amine ligands, which prevent their decomposition or precipitation as colloidal hydroxides at the conditions of hydrothermal synthesis (<380 K) and favor interactions between metal precursors and incipient aluminosilicate nuclei during self-assembly of microporous frameworks. The synthesis of ANA requires higher crystallization temperatures (~415 K) and high pH (>12), thereby causing precipitation of even ligand-stabilized metal precursors as hydroxides. As a result, encapsulation was achieved by the recrystallization of metal clusters containing GIS into ANA, which retained these metal clusters within voids throughout the GIS-ANA transformation. PMID:23016946

  2. Anomalous grazing incidence small-angle x-ray scattering studies of platinum nanoparticles formed by cluster deposition.

    PubMed

    Lee, Byeongdu; Seifert, Sönke; Riley, Stephen J; Tikhonov, George; Tomczyk, Nancy A; Vajda, Stefan; Winans, Randall E

    2005-08-15

    The size evolution of platinum nanoparticles formed on a SiO2/Si(111) substrate as a function of the level of surface coverage with deposited clusters has been investigated. The anisotropic shapes of sub-nanometer-size nanoparticles are changed to isotropic on the amorphous substrate as their sizes increased. Using anomalous grazing incidence small-angle x-ray scattering (AGISAXS), the scattering from nanoparticles on the surface of a substrate is well separated from that of surface roughness and fluorescence. We show that AGISAXS is a very effective method to subtract the background and can provide unbiased information about particle sizes of less than 1 nm. PMID:16229604

  3. Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh(n), Rh(n)(+), Rh(n)(-) ; n = 10-13].

    PubMed

    Mora, M A; Mora-Ramirez, M A

    2014-07-01

    We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rhn, Rhn(+), Rhn(-); n = 10-13] using ab initio Hartree-Fock methods with a LANL2DZ basis set. A range of spin multiplicities is investigated for each cluster. We present the bond lengths, angles, and geometric configuration adopted by the clusters in its minimum energy conformation showing the differences when the clusters have different number of unpaired electrons. Also we report the vertical ionization potential and the adiabatic one calculated by the Koopmans' theorem. PMID:24944092

  4. Silicon-based guided-wave optical flow sensor using a diaphragm with a small opening as an orifice

    NASA Astrophysics Data System (ADS)

    Ohkawa, Masashi; Sato, Takashi

    2016-01-01

    Our proposed silicon-based guided-wave optical flow sensor consists of a diaphragm with a small opening used as an orifice and a waveguide across the diaphragm. The sensor operates based on Bernoulli's theorem and the elasto-optic effect. A sensor, which had a 10×10-mm2, 50-μm-thick diaphragm with a 0.34×0.34-mm2 opening, was fabricated to demonstrate and confirm the sensor operation. Measured output power as a function of flow rate using oxygen gas agreed quite well with the theoretical prediction although slight deviation was seen in the high flow rate region. Moreover, according to Bernoulli's theorem, sensitivity is strongly dependent on sectional area of opening. So, three sensors with different opening areas, such as 0.28×0.28, 0.34×0.34, and 0.55×0.55 mm2, were fabricated to examine such a dependence, which would be helpful to design the sensor. The measured sensitivity was found to be almost proportional to area of the opening, similar to the theoretical prediction.

  5. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    NASA Astrophysics Data System (ADS)

    Varghese, Jithin J.; Mushrif, Samir H.

    2015-05-01

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cun where n = 2-12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C-H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH3 and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CHx (x = 1-3) species and recombination of H with CHx have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

  6. Small Al clusters. II - Structure and binding in Al(n) (n = 2-6, 13)

    NASA Technical Reports Server (NTRS)

    Pettersson, Lars G. M.; Bauschlicher, Charles W., Jr.; Halicioglu, Timur

    1987-01-01

    The structure and stability of aluminum clusters containing up to six atoms have been studied using correlated wave functions and extended basis sets. The lowest energy structure is planar for Al4 and Al5, but three dimensional for Al6. The icosahedral, hcp, fcc, and two planar structures of Al13 were considered at the SCF level. The lowest energy structure is the icosahedron, but the planar structures are fairly low lying even in this case. A simplified description using two- and three-body interaction potentials is found to agree well with the ab initio structures and binding energies.

  7. Molecular Origin of Properties of Organic-Inorganic Hybrid Perovskites: The Big Picture from Small Clusters.

    PubMed

    Fang, Hong; Jena, Puru

    2016-04-21

    We show that the electronic properties, including the band gap, the gap deformation potential, and the exciton binding energy as well as the chemical stability of organic-inorganic hybrid perovskites can be traced back to their corresponding molecular motifs. This understanding allows one to quickly estimate the properties of the bulk semiconductors from their corresponding molecular building blocks. New hybrid perovskite admixtures are proposed by replacing halogens with superhalogens having compatible ionic radii. The mechanism of the boron-hydride based hybrid perovskite reacting with water is investigated by using a cluster model. PMID:27064550

  8. Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters.

    PubMed

    Samanta, Amit K; Czakó, Gábor; Wang, Yimin; Mancini, John S; Bowman, Joel M; Reisler, Hanna

    2014-08-19

    Water is one of the most pervasive molecules on earth and other planetary bodies; it is the molecule that is searched for as the presumptive precursor to extraterrestrial life. It is also the paradigm substance illustrating ubiquitous hydrogen bonding (H-bonding) in the gas phase, liquids, crystals, and amorphous solids. Moreover, H-bonding with other molecules and between different molecules is of the utmost importance in chemistry and biology. It is no wonder, then, that for nearly a century theoreticians and experimentalists have tried to understand all aspects of H-bonding and its influence on reactivity. It is somewhat surprising, therefore, that several fundamental aspects of H-bonding that are particularly important for benchmarking theoretical models have remained unexplored experimentally. For example, even the binding strength between two gas-phase water molecules has never been determined with sufficient accuracy for comparison with high-level electronic structure calculations. Likewise, the effect of cooperativity (nonadditivity) in small H-bonded networks is not known with sufficient accuracy. An even greater challenge for both theory and experiment is the description of the dissociation dynamics of H-bonded small clusters upon acquiring vibrational excitation. This is because of the long lifetimes of many clusters, which requires running classical trajectories for many nanoseconds to achieve dissociation. In this Account, we describe recent progress and ongoing research that demonstrates how the combined and complementary efforts of theory and experiment are enlisted to determine bond dissociation energies (D0) of small dimers and cyclic trimers of water and HCl with unprecedented accuracy, describe dissociation dynamics, and assess the effects of cooperativity. The experimental techniques rely on IR excitation of H-bonded X-H stretch vibrations, measuring velocity distributions of fragments in specific rovibrational states, and determining product

  9. Photoelectron spectroscopy and ab initio calculations of small Si{sub n}S{sub m}{sup −} (n = 1,2; m = 1–4) clusters

    SciTech Connect

    Xu, Xi-Ling; Deng, Xiao-Jiao; Xu, Hong-Guang; Zheng, Wei-Jun

    2014-09-28

    Binary cluster anions composed of silicon and sulfur elements, Si{sub n}S{sub m}{sup −} (n = 1,2; m = 1-4), were investigated by using photoelectron spectroscopy and ab initio calculations. The vertical detachment energies and the adiabatic detachment energies of these clusters were obtained from their photoelectron spectra. The electron affinity of SiS molecule is determined to be 0.477 ± 0.040 eV. The results show that the most stable structures of the anionic and neutral Si{sub n}S{sub m} (n = 1,2; m = 1-4) clusters prefer to adopt planar configurations except that the structures of Si{sub 2}S{sub 4}{sup −} and Si{sub 2}S{sub 2} are slightly bent.

  10. First principle study of the sensitivity of CO adsorption on pure and binary clusters of lead and silicon

    NASA Astrophysics Data System (ADS)

    Narayan Samanta, Pabitra; Das, Kalyan Kumar

    2014-07-01

    The interactions of a CO molecule with pure and binary clusters of Pb and Si up to five atoms are theoretically investigated. The lowest-energy isomers of metal cluster carbonyl complexes are obtained by global optimization of the potential energy hypersurface using Monte Carlo simulation coupled with simulated annealing followed by pseudopotential based plane wave density functional theory (DFT) calculations, and then by local optimization using hybrid DFT calculations at the B3LYP/ aug-cc-pVTZ-pp level of theory. The CO binding energies and Gibbs free energy changes (ΔG) are computed to determine the kinetic and thermodynamic stability of the metal cluster-CO complexes. The variations of adsorption energy, HOMO-LUMO energy gap, and NBO charge on the CO fragment with the size of the metal clusters are reported. The linear correlations among different parameters such as C-O bond elongation, changes in the C-O stretching frequency, and NBO charge on CO are established to confirm the CO adsorption on various pure and binary clusters of Pb and Si. Supplementary material in the form of one pdf file available from the Journal web page at http://dx.doi.org/10.1140/epjd/e2014-40750-2

  11. Optical absorption of small copper clusters in neon: Cu(n), (n = 1-9).

    PubMed

    Lecoultre, S; Rydlo, A; Félix, C; Buttet, J; Gilb, S; Harbich, W

    2011-02-21

    We present optical absorption spectra in the UV-visible range (1.6 eV < ℏω < 5.5 eV) of mass selected neutral copper clusters Cu(n)(n = 1-9) embedded in a solid neon matrix at 7 K. The atom and the dimer have already been measured in neon matrices, while the absorption spectra for sizes between Cu(3) and Cu(9) are entirely (n = 6-9) or in great part new. They show a higher complexity and a larger number of transitions distributed over the whole energy range compared to similar sizes of silver clusters. The experimental spectra are compared to the time dependent density functional theory (TD-DFT) implemented in the TURBOMOLE package. The analysis indicates that for energies larger than 3 eV the transitions are mainly issued from d-type states; however, the TD-DFT scheme does not reproduce well the detailed structure of the absorption spectra. Below 3 eV the agreement for transitions issued from s-type states is better. PMID:21341840

  12. Direct observation of small cluster mobility and ripening. [during annealing of metal films on amorphous substrates

    NASA Technical Reports Server (NTRS)

    Heinemann, K.; Poppa, H.

    1975-01-01

    Direct evidence is reported for the simultaneous occurrence of Ostwald ripening and short-distance cluster mobility during annealing of discontinuous metal films on clean amorphous substrates. The annealing characteristics of very thin particulate deposits of silver on amorphized clean surfaces of single crystalline thin graphite substrates were studied by in-situ transmission electron microscopy (TEM) under controlled environmental conditions (residual gas pressure of 10 to the minus 9th power torr) in the temperature range from 25 to 450 C. Sputter cleaning of the substrate surface, metal deposition, and annealing were monitored by TEM observation. Pseudostereographic presentation of micrographs in different annealing stages, the observation of the annealing behavior at cast shadow edges, and measurements with an electronic image analyzing system were employed to aid the visual perception and the analysis of changes in deposit structure recorded during annealing. Slow Ostwald ripening was found to occur in the entire temperature range, but the overriding surface transport mechanism was short-distance cluster mobility.

  13. Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12-20).

    PubMed

    Hou, Liyuan; Yang, Jucai; Liu, Yuming

    2016-08-01

    The total energies, growth patterns, equilibrium geometries, relative stabilities, hardnesses, intramolecular charge transfer, and magnetic moments of HoSi n (n = 12-20) clusters have been reexamined theoretically using two different density functional schemes in combination with relativistic small-core Stuttgart effective core potentials (ECP28MWB) for the Ho atoms. The results show that when n = 12-15, the most stable structures are predicted to be exohedral frameworks with a quartet ground state, but when n = 16-20, they are predicted to be endohedral frameworks with a sextuplet ground state. These trend in stability across the clusters (gauged from their dissociation energies) was found to be approximately the same regardless of the DFT scheme used in the calculations, with HoSi13, HoSi16, HoSi18, and HoSi20 calculated to be more stable than the other clusters. The results obtained for cluster hardness indicated that doping the Ho atom into Si13 and Si16 leads to the most stable HoSi n clusters, while doping Ho into the other Si n clusters increases the photochemical sensitivity of the cluster. Analyses of intracluster charge transfer and magnetic moments revealed that charge always shifts from the Ho atom to the Si n cluster during the creation of exohedral HoSi n (n = 12-15) structures. However, the direction of charge transfer is reversed during the creation of endohedral HoSi n (n = 16-20) structures, which implies that Ho acts as an electron acceptor when it is encapsulated in the Si n cage. Furthermore, when the most stable exohedral HoSi n (n = 12-15) structures are generated, the 4f electrons of Ho are virtually unchanged and barely participate in intracluster bonding. However, in the most stable endohedral HoSi n (n = 16-20) frameworks, a 4f electron does participate in bonding. It does this by transferring to the 5d orbital, which hybridizes with the 6s and 6p orbitals and then interacts with Si valence sp orbitals

  14. Quantum chemical calculation of the equilibrium structures of small metal atom clusters

    NASA Technical Reports Server (NTRS)

    Kahn, L. R.

    1981-01-01

    The application of ab initio quantum mechanical approaches in the study of metal atom clusters requires simplifying techniques that do not compromise the reliability of the calculations. Various aspects of the implementation of the effective core potential (ECP) technique for the removal of the metal atom core electrons from the calculation were examined. The ECP molecular integral formulae were modified to bring out the shell characteristics as a first step towards fulfilling the increasing need to speed up the computation of the ECP integrals. Work on the relationships among the derivatives of the molecular integrals that extends some of the techniques pioneered by Komornicki for the calculation of the gradients of the electronic energy was completed and a formulation of the ECP approach that quite naturally unifies the various state-of-the-art "shape- and Hamiltonian-consistent" techniques was discovered.

  15. Clustering of Local Group Distances: Publication Bias or Correlated Measurements? III. The Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    de Grijs, Richard; Bono, Giuseppe

    2015-06-01

    Aiming at providing a firm mean distance estimate to the SMC, and thus to place it within the internally consistent Local Group distance framework we recently established, we compiled the current largest database of published distance estimates to the galaxy. Based on careful statistical analysis, we derive mean distance estimates to the SMC using eclipsing binary systems, variable stars, stellar population tracers, and star cluster properties. Their weighted mean leads to a final recommendation for the mean SMC distance of (m-M)0SMC=18.96+/- 0.02 mag, where the uncertainty represents the formal error. Systematic effects related to lingering uncertainties in extinction corrections, our physical understanding of the stellar tracers used, and the SMC's complex geometry—including its significant line of sight depth, its irregular appearance which renders definition of the galaxy's center uncertain, as well as its high inclination and possibly warped disk—may contribute additional uncertainties possibly exceeding 0.15-0.20 mag.

  16. Communication: Relativistic Fock-space coupled cluster study of small building blocks of larger uranium complexes

    SciTech Connect

    Tecmer, Paweł Visscher, Lucas; Severo Pereira Gomes, André; Knecht, Stefan

    2014-07-28

    We present a study of the electronic structure of the [UO{sub 2}]{sup +}, [UO{sub 2}]{sup 2} {sup +}, [UO{sub 2}]{sup 3} {sup +}, NUO, [NUO]{sup +}, [NUO]{sup 2} {sup +}, [NUN]{sup −}, NUN, and [NUN]{sup +} molecules with the intermediate Hamiltonian Fock-space coupled cluster method. The accuracy of mean-field approaches based on the eXact-2-Component Hamiltonian to incorporate spin–orbit coupling and Gaunt interactions are compared to results obtained with the Dirac–Coulomb Hamiltonian. Furthermore, we assess the reliability of calculations employing approximate density functionals in describing electronic spectra and quantities useful in rationalizing Uranium (VI) species reactivity (hardness, electronegativity, and electrophilicity)

  17. Industrial Education. Mini-Course Cluster: Bikes, Electricity, Small Engines. [Grade 9].

    ERIC Educational Resources Information Center

    Parma City School District, OH.

    Part of a series of curriculum guides dealing with industrial education in junior high schools, this guide provides three units to be used in a one semester course in grade 9 on the subjects of bikes, electricity, and small engines. The section on bicycles is divided into two parts, mechanical and power (i.e. motorcycles) and covers the topics of…

  18. Myeloid Clusters Are Associated with a Pro-Metastatic Environment and Poor Prognosis in Smoking-Related Early Stage Non-Small Cell Lung Cancer

    PubMed Central

    Zhang, Wang; Pal, Sumanta K.; Liu, Xueli; Yang, Chunmei; Allahabadi, Sachin; Bhanji, Shaira; Figlin, Robert A.; Yu, Hua; Reckamp, Karen L.

    2013-01-01

    Background This study aimed to understand the role of myeloid cell clusters in uninvolved regional lymph nodes from early stage non-small cell lung cancer patients. Methods Uninvolved regional lymph node sections from 67 patients with stage I–III resected non-small cell lung cancer were immunostained to detect myeloid clusters, STAT3 activity and occult metastasis. Anthracosis intensity, myeloid cluster infiltration associated with anthracosis and pSTAT3 level were scored and correlated with patient survival. Multivariate Cox regression analysis was performed with prognostic variables. Human macrophages were used for in vitro nicotine treatment. Results CD68+ myeloid clusters associated with anthracosis and with an immunosuppressive and metastasis-promoting phenotype and elevated overall STAT3 activity were observed in uninvolved lymph nodes. In patients with a smoking history, myeloid cluster score significantly correlated with anthracosis intensity and pSTAT3 level (P<0.01). Nicotine activated STAT3 in macrophages in long-term culture. CD68+ myeloid clusters correlated and colocalized with occult metastasis. Myeloid cluster score was an independent prognostic factor (P = 0.049) and was associated with survival by Kaplan-Maier estimate in patients with a history of smoking (P = 0.055). The combination of myeloid cluster score with either lymph node stage or pSTAT3 level defined two populations with a significant difference in survival (P = 0.024 and P = 0.004, respectively). Conclusions Myeloid clusters facilitate a pro-metastatic microenvironment in uninvolved regional lymph nodes and associate with occult metastasis in early stage non-small cell lung cancer. Myeloid cluster score is an independent prognostic factor for survival in patients with a history of smoking, and may present a novel method to inform therapy choices in the adjuvant setting. Further validation studies are warranted. PMID:23717691

  19. Compact electro-optic modulator on silicon-on-insulator substrates using cavities with ultra-small modal volumes

    NASA Astrophysics Data System (ADS)

    Schmidt, Bradley; Xu, Qianfan; Shakya, Jagat; Manipatruni, Sasikanth; Lipson, Michal

    2007-03-01

    We experimentally demonstrate a micron-size electro-optic modulator using a high-index-contrast silicon Fabry-Pérot resonator cavity. This compact device consists of a 1-D cavity formed within a single mode silicon channel waveguide and an embedded p-i-n junction on a silicon-oninsulator platform. The entire device is 6.0 microns in length. We demonstrate modulation depths as large as 5.87 dB at speeds of 250 Mbps limited only by fabrication imperfections, with optimized theoretical speeds of several Gbps.

  20. Reactive accelerated cluster erosion (RACE) by ionized cluster beams

    NASA Astrophysics Data System (ADS)

    Gspann, Jürgen

    1996-05-01

    Beams of ionized clusters accelerated up to about 120 keV kinetic energy per cluster are used for cluster impact lithography. Chemical reactions of clusters of CO 2, or of SF 6, respectively, are found to assist the physical erosion by hypervelocity cluster impacts in yielding volatile products. Natural diamond, silicon and Pyrex glass have been microstructured showing very smooth eroded surfaces.

  1. Origin of complex impact craters on native oxide coated silicon surfaces

    SciTech Connect

    Samela, Juha; Nordlund, Kai; Popok, Vladimir N.; Campbell, Eleanor E. B.

    2008-02-15

    Crater structures induced by impact of keV-energy Ar{sub n}{sup +} cluster ions on silicon surfaces are measured with atomic force microscopy. Complex crater structures consisting of a central hillock and outer rim are observed more often on targets covered with a native silicon oxide layer than on targets without the oxide layer. To explain the formation of these complex crater structures, classical molecular dynamics simulations of Ar cluster impacts on oxide coated silicon surfaces, as well as on bulk amorphous silica, amorphous Si, and crystalline Si substrates, are carried out. The diameter of the simulated hillock structures in the silicon oxide layer is in agreement with the experimental results, but the simulations cannot directly explain the height of hillocks and the outer rim structures when the oxide coated silicon substrate is free of defects. However, in simulations of 5 keV/atom Ar{sub 12} cluster impacts, transient displacements of the amorphous silicon or silicon oxide substrate surfaces are induced in an approximately 50 nm wide area surrounding the impact point. In silicon oxide, the transient displacements induce small topographical changes on the surface in the vicinity of the central hillock. The comparison of cluster stopping mechanisms in the various silicon oxide and silicon structures shows that the largest lateral momentum is induced in the silicon oxide layer during the impact; thus, the transient displacements on the surface are stronger than in the other substrates. This can be a reason for the higher frequency of occurrence of the complex craters on oxide coated silicon.

  2. Quantum chemical study of the interaction of elemental Hg with small neutral, anionic and cationic Au{sub n} (n = 1–6) clusters

    SciTech Connect

    Siddiqui, Shamoon Ahmad; Bouarissa, Nadir; Rasheed, Tabish; Al-Assiri, M.S.

    2013-03-15

    Graphical abstract: Binding energies as a function of cluster size for Au{sub n}Hg, Au{sub n}Hg{sup +} and Au{sub n}Hg{sup −} complexes. Highlights: ► Hg adsorption of neutral and charged Au{sub n} (n = 1–6) clusters has been discussed. ► Size and charged state of cluster significantly affect the Hg adsorption. ► Transfer of electron mainly found from s orbital of Hg to s orbital of Au. - Abstract: Adsorption of elemental mercury (Hg) on small neutral, cationic and anionic gold clusters (Au{sub n}, n = 1–6) has been studied by using the density functional theory (DFT). Results of this investigation show that frontier molecular orbital theory is a useful tool to predict the selectivity of Hg adsorption. It is found that adsorption of Hg on neutral, cationic and anionic Au{sub n} (n = 1–6) clusters are thermodynamically favorable. The binding energies of Hg on the cationic Au{sub n} clusters are greater than those on the neutral and anionic clusters. Natural bond orbital (NBO) analysis indicates that the flow of electrons in the neutral and charged clusters is mainly due to the s orbitals of Hg and Au. Results of NBO analysis also indicate that the binding energy of Hg with Au{sub n} clusters is directly proportional to the charge transfer, i.e. greater is the charge transfer, higher is the binding energy.

  3. Solid State Digital Propulsion "Cluster Thrusters" For Small Satellites Using High Performance Electrically Controlled Extinguishable Solid Propellants (ECESP)

    NASA Technical Reports Server (NTRS)

    Sawka, Wayne N.; Katzakian, Arthur; Grix, Charles

    2005-01-01

    Electrically controlled extinguishable solid propellants (ESCSP) are capable of multiple ignitions, extinguishments and throttle control by the application of electrical power. Both core and end burning no moving parts ECESP grains/motors to three inches in diameter have now been tested. Ongoing research has led to a newer family of even higher performance ECESP providing up to 10% higher performance, manufacturing ease, and significantly higher electrical conduction. The high conductivity was not found to be desirable for larger motors; however it is ideal for downward scaling to micro and pico- propulsion applications with a web thickness of less than 0.125 inch/ diameter. As a solid solution propellant, this ECESP is molecularly uniform, having no granular structure. Because of this homogeneity and workable viscosity it can be directly cast into thin layers or vacuum cast into complex geometries. Both coaxial and grain stacks have been demonstrated. Combining individual propellant coaxial grains and/or grain stacks together form three-dimensional arrays yield modular cluster thrusters. Adoption of fabless manufacturing methods and standards from the electronics industry will provide custom, highly reproducible micro-propulsion arrays and clusters at low costs. These stack and cluster thruster designs provide a small footprint saving spacecraft surface area for solar panels and/or experiments. The simplicity of these thrusters will enable their broad use on micro-pico satellites for primary propulsion, ACS and formation flying applications. Larger spacecraft may find uses for ECESP thrusters on extended booms, on-orbit refueling, pneumatic actuators, and gas generators.

  4. Ab initio study of the structures and electronic states of small neutral and ionic DABCO--Ar(n) clusters.

    PubMed

    Mathivon, Kevin; Linguerri, Roberto; Hochlaf, Majdi

    2014-03-01

    In the present theoretical work, we investigated the stationary points (minima and transition states) on the ground state potential energy surfaces of neutral and ionic 1,4-diazabicyclo[2.2.2]octane (DABCO)--Ar(n)⁰,⁺¹ (n = 1-4) clusters. As established in our systematic work on DABCO--Ar cluster (Mathivon et al., J Chem Phys 139:164306, 2013), the (R)MP2/aug-cc-pVDZ level is accurate enough for validating the prediction of stable forms. For n = 1 and 2, further computations at the MP2/aug-cc-pVTZ level confirm these assumptions. We show that some of the already known isomers of these heteroclusters derived using lower levels of theory are not realistic. More interestingly, our work reveals that DABCO is subject to slight deformations when binding to a small number of Ar atoms. Moreover, we computed the potential energy surfaces of the lowest singlet electronic states of DABCO--Ar(n)(n = 1-3) and of DABCO⁺--Ar(n)(n = 1-3), and the transition moments for the Sp(p = 1-3) ← S0 neutral transitions. These electronic states are found to be Rydberg in nature. The shape of their potentials is mainly repulsive with slight stabilization in the S2 potentials. Finally, the effects of microsolvation of DABCO in Ar clusters in ground and electronic excited states are discussed. The photophysical and photochemical dynamics of these electronic states may be complex. PMID:24549795

  5. Ultraviolet-visible absorption of small silver clusters in neon: Ag(n) (n = 1-9).

    PubMed

    Lecoultre, S; Rydlo, A; Buttet, J; Félix, C; Gilb, S; Harbich, W

    2011-05-14

    We present optical absorption and fluorescence spectra in the UV-visible range of size selected neutral Ag(n) clusters (n = 1-9) in solid neon. Rich and detailed optical spectra are found with linewidths as small as 50 meV. These spectra are compared to time dependent density functional theory implemented in the TURBOMOLE package. Excellent agreement between theory and experiment is achieved in particular for the dominant spectroscopic features at photon energies below 4.5 eV. This allows a clear attribution of the observed electronic transitions to specific isomers. Optical transitions associated to the s-electrons are concentrated in the energy range between 3 and 4 eV and well separated from transitions of the d-electrons. This is in contrast to the other coinage metals (Au and Cu) which show a strong coupling of the d-electrons. PMID:21568518

  6. CLUSTERS OF SMALL ERUPTIVE FLARES PRODUCED BY MAGNETIC RECONNECTION IN THE SUN

    SciTech Connect

    Archontis, V.; Hansteen, V.

    2014-06-10

    We report on the formation of small solar flares produced by patchy magnetic reconnection between interacting magnetic loops. A three-dimensional (3D) magnetohydrodynamic (MHD) numerical experiment was performed, where a uniform magnetic flux sheet was injected into a fully developed convective layer. The gradual emergence of the field into the solar atmosphere results in a network of magnetic loops, which interact dynamically forming current layers at their interfaces. The formation and ejection of plasmoids out of the current layers leads to patchy reconnection and the spontaneous formation of several small (size ≈1-2 Mm) flares. We find that these flares are short-lived (30 s–3 minutes) bursts of energy in the range O(10{sup 25}-10{sup 27}) erg, which is basically the nanoflare-microflare range. Their persistent formation and co-operative action and evolution leads to recurrent emission of fast EUV/X-ray jets and considerable plasma heating in the active corona.

  7. An apparent cluster of aplastic anemia in a small population of teenagers.

    PubMed

    Linet, M S; Tielsch, J M; Markowitz, J A; Sensenbrenner, L L; McCaffrey, L D; Warm, S G; Vanderslice, S F; Morgan, W F; Bearden, J D; Szklo, M

    1985-04-01

    Four teenagers with severe aplastic anemia, initially diagnosed and evaluated over a seven-year period at The Johns Hopkins Bone Marrow Transplant Unit, Baltimore, were residents of the same small town in South Carolina. Estimated annual incidence for that age group in the town, based on the four cases, was 100 times the expected rate. All four of the teenagers had attended one of two junior high schools. An exploratory survey of all high-school students, comparing risk factors of those who had attended the "affected" junior high school with those who had attended the "unaffected" junior high school, showed no associations with exposure to glue, paint or varnishes, pesticides, history of hepatitis or infectious mononucleosis, or use of chloramphenicol or other suspected drugs. Weak associations were found between the affected junior high school and employment in the textile industry and in agriculture (specifically peach orchards). PMID:3985725

  8. Effect of translational and angular momentum conservation on energy equipartition in microcanonical equilibrium in small clusters.

    PubMed

    Niiyama, Tomoaki; Shimizu, Yasushi; Kobayashi, Taizo R; Okushima, Teruaki; Ikeda, Kensuke S

    2009-05-01

    We investigate numerically and analytically the effects of conservation of total translational and angular momentum on the distribution of kinetic energy among particles in microcanonical particle systems with small number of degrees of freedom, specifically microclusters. Molecular dynamics simulations of microclusters with constant total energy and momenta, using Lennard-Jones, Morse, and Coulomb plus Born-Mayer-type potentials, show that the distribution of kinetic energy among particles can be inhomogeneous and depend on particle mass and position even in thermal equilibrium. Statistical analysis using a microcanonical measure taking into account of the additional conserved quantities gives theoretical expressions for kinetic energy as a function of the mass and position of a particle with only O(1/N;{2}) deviation from the Maxwell-Boltzmann distribution. These expressions fit numerical results well. Finally, we propose an intuitive interpretation for the inhomogeneity of the kinetic energy distributions. PMID:19518410

  9. Ca II Triplet Spectroscopy of Small Magellanic Cloud Red Giants. IV. Abundances for a Large Sample of Field Stars and Comparison with the Cluster Sample

    NASA Astrophysics Data System (ADS)

    Parisi, M. C.; Geisler, D.; Carraro, G.; Clariá, J. J.; Villanova, S.; Gramajo, L. V.; Sarajedini, A.; Grocholski, A. J.

    2016-09-01

    This paper represents a major step forward in the systematic and homogeneous study of Small Magellanic Cloud (SMC) star clusters and field stars carried out by applying the calcium triplet technique. We present in this work the radial velocity and metallicity of approximately 400 red giant stars in 15 SMC fields, with typical errors of about 7 km s‑1 and 0.16 dex, respectively. We added to this information our previously determined metallicity values for 29 clusters and approximately 350 field stars using the identical techniques. Using this enlarged sample, we analyze the metallicity distribution and gradient in this galaxy. We also compare the chemical properties of the clusters and of their surrounding fields. We find a number of surprising results. While the clusters, taken as a whole, show no strong evidence for a metallicity gradient (MG), the field stars exhibit a clear negative gradient in the inner region of the SMC, consistent with the recent results of Dobbie et al. For distances to the center of the galaxy less than 4°, field stars show a considerably smaller metallicity dispersion than that of the clusters. However, in the external SMC regions, clusters and field stars exhibit similar metallicity dispersions. Moreover, in the inner region of the SMC, clusters appear to be concentrated in two groups: one more metal-poor and another more metal-rich than field stars. Individually considered, neither cluster group presents an MG. Most surprisingly, the MG for both stellar populations (clusters and field stars) appears to reverse sign in the outer regions of the SMC. The difference between the cluster metallicity and the mean metallicity of the surrounding field stars turns out to be a strong function of the cluster metallicity. These results could be indicating different chemical evolution histories for these two SMC stellar populations. They could also indicate variations in the chemical behavior of the SMC in its internal and external regions.

  10. First-principles investigation of the dissociation and coupling of methane on small copper clusters: Interplay of collision dynamics and geometric and electronic effects

    SciTech Connect

    Varghese, Jithin J.; Mushrif, Samir H.

    2015-05-14

    Small metal clusters exhibit unique size and morphology dependent catalytic activity. The search for alternate minimum energy pathways and catalysts to transform methane to more useful chemicals and carbon nanomaterials led us to investigate collision induced dissociation of methane on small Cu clusters. We report here for the first time, the free energy barriers for the collision induced activation, dissociation, and coupling of methane on small Cu clusters (Cu{sub n} where n = 2–12) using ab initio molecular dynamics and metadynamics simulations. The collision induced activation of the stretching and bending vibrations of methane significantly reduces the free energy barrier for its dissociation. Increase in the cluster size reduces the barrier for dissociation of methane due to the corresponding increase in delocalisation of electron density within the cluster, as demonstrated using the electron localisation function topology analysis. This enables higher probability of favourable alignment of the C–H stretching vibration of methane towards regions of high electron density within the cluster and makes higher number of sites available for the chemisorption of CH{sub 3} and H upon dissociation. These characteristics contribute in lowering the barrier for dissociation of methane. Distortion and reorganisation of cluster geometry due to high temperature collision dynamics disturb electron delocalisation within them and increase the barrier for dissociation. Coupling reactions of CH{sub x} (x = 1–3) species and recombination of H with CH{sub x} have free energy barriers significantly lower than complete dehydrogenation of methane to carbon. Thus, competition favours the former reactions at high hydrogen saturation on the clusters.

  11. Small-scale Interstellar Structure Toward the Open Cluster Chi Persei; Program ID: BO29 (Cycle 2)

    NASA Technical Reports Server (NTRS)

    Meyer, David M.

    2004-01-01

    The primary objective of this program was to obtain FUSE observations of the interstellar H2 absorption toward six early-type stars in the core of the open star cluster Chi Persei. High resolution optical observations of the interstellar Na I absorption toward these stars and others in the core of Chi Per have revealed a rich variety of small-scale diffuse ISM structure in both the distant Perseus and more local Orion spiral arms. At the 1 arc minute angular scales typically probed by the separations of these stars, this structure corresponds to respective physical length scales of 0.6 and 0.15 pc in the Perseus and Orion arm gas. The principal scientific goal of the FUSE observations was to determine if this small-scale Na I structure toward the core of Chi Per was reflected in the abundance and/or excitation of interstellar H2. In September 2001, we obtained FUSE observations of the Chi Per stars BD +56 563, BD +56 571, BD +56 573, BD +56 574, BD +56 575, and BD +56 578 for this program. The data reveal that the Perseus arm gas exhibits significant small-scale variations in the strength of its molecular hydrogen absorption while the Orion arm H2 absorption is relatively uniform. We presented these results at the January 2003 American Astronomical Society meeting in Seattle, WA (points, Meyer, Lauroesch, Nguyen, and Friedman 2002, Bulletin of the American Astronomical Society, 34,1229). Since Na I is not a dominant ion in H I clouds, the variations detected in the Perseus arm Na I line profiles could be due to spatial differences in either the physical structure or the physical conditions in the gas. Although many of the H2 absorption profiles are too saturated or too weak to be definitive in this regard, it is clear that small-scale variations are present in H2 gas with excitation as high as the J=4 rotational level. In contrast, lower spatial resolution H I 21 cm studies of the Perseus arm gas across the face of the h and Chi Per double cluster have shown

  12. Characterization of silicon-carbon clusters by infrared laser spectroscopy. The nu 1 band of SiC4

    NASA Technical Reports Server (NTRS)

    Van Orden, A.; Provencal, R. A.; Giesen, T. F.; Saykally, R. J.

    1995-01-01

    The nu 1 fundamental vibration of linear SiC4 has been observed by infrared diode laser spectroscopy of a supersonic cluster beam. Twenty-four rovibrational transitions were measured in the spectral region of 2094.6 to 2097.1 cm-1, the rotational temperature was 10 K. A combined least-squares fit of these transitions with previously reported microwave data yielded the following molecular constants: nu 1 = 2095.45806(37) cm-1, B" = 0.051161131(52) cm-1, and B' = 0.0509157(96) cm-1. These results are compared to vibrational spectroscopy measurements of SiC4 trapped in a solid Ar matrix and to ab initio calculations.

  13. When does a star cluster become a multiple star system? - I. Lifetimes of equal-mass small-N systems

    NASA Astrophysics Data System (ADS)

    Leigh, Nathan W. C.; Shara, Michael M.; Geller, Aaron M.

    2016-06-01

    What is the difference between a long-lived unstable (or quasi-stable) multiple star system and a bona fide star cluster? In this paper, we present a possible framework to address this question, by studying the distributions of disruption times for chaotic gravitational encounters as a function of the number of interacting particles. To this end, we perform a series of numerical scattering experiments with the FEWBODY code, to calculate the distributions of disruption times as a function of both the particle number N and the virial coefficient k. The subsequent distributions are fit with a physically motivated function, consisting of an initial exponential decay followed by a very slowly decreasing tail at long encounter times due to long-lived quasi-stable encounters. We find three primary features characteristic of the calculated distributions of disruption times. These are as follows: (1) the system half-life increases with increasing particle number, (2) the fraction of long-lived quasi-stable encounters increases with increasing particle number and (3) both the system half-life and the fraction of quasi-stable encounters increase with decreasing virial coefficient. We discuss the significance of our results for collisional dynamics, and consider the extrapolation of our results to larger-N systems. We suggest that this could potentially offer a clear and unambiguous distinction between star clusters and (stable or quasi-stable) multiple star systems. Although we are limited by very-small-number statistics, our results tentatively suggest that (for our assumptions) this transition occurs at a critical particle number of order 100.

  14. Global scale-invariance of small-scale magnetic fluctuations in solar wind turbulence as seen by CLUSTER

    NASA Astrophysics Data System (ADS)

    Kiyani, K. H.; Chapman, S. C.; Khotyaintsev, Y. V.; Dunlop, M. W.; Sahraoui, F.

    2009-12-01

    Spacecraft measurements of magnetic fluctuations of collisionless plasma turbulence in the solar wind typically show an ‘inertial range’ of MHD turbulence with a power-law power spectra. At higher frequencies a spectral break is seen around the ion-gyroscale with a subsequent steeper power-law, indicating a cross-over to spatial-temporal scales where kinetic effects become important. Theories for this second scaling range, also known as the “dissipation/dispersion” range focus on the spectral slope and the associated scaling exponents. We will present some results from very high-frequency magnetic field data from the four Cluster II spacecraft in intervals where the spacecraft were in quasi-stationary ambient solar wind and where the instruments were operating in burst mode. The magnetic field data are from the fluxgate and search-coil magnetometers from the Cluster FGM experiment (~67Hz), and the STAFF experiment (~450 Hz). These data sets provide observations of this dissipation/dispersion range over approximately two decades in frequency. This high cadence allows a better determination of the statistics at these small scales; especially the estimation of scaling exponents. We present a robust multiscale statistical analysis focusing on power spectra, PDFs of field fluctuations and higher-order statistics to quantify the scaling of fluctuations; as well as describing the degree of anisotropy in the fluctuations parallel and perpendicular to the average magnetic field. Both neutral fluid and MHD turbulence share a ‘‘classic’’ statistical signature - namely an intermittent multifractal scaling seen in the higher-order statistics. We test the statistical properties of the dissipation range and find in contrast monoscaling behavior, i.e., a global scale invariance. This provides a strong discriminator for the physics and phenomenology of the dissipation range in collisionless plasmas. Reference article: K. H. Kiyani, S. C. Chapman, Yu. V. Khotyaintsev

  15. A study of area clustering using factor analysis in small area estimation (An analysis of per capita expenditures of subdistricts level in regency and municipality of Bogor)

    NASA Astrophysics Data System (ADS)

    Wahyudi, Notodiputro, Khairil Anwar; Kurnia, Anang; Anisa, Rahma

    2016-02-01

    Empirical Best Linear Unbiased Prediction (EBLUP) is one of indirect estimating methods which used to estimate parameters of small areas. EBLUP methods works in using auxiliary variables of area while adding the area random effects. In estimating non-sampled area, the standard EBLUP can no longer be used due to no information of area random effects. To obtain more proper estimation methods for non sampled area, the standard EBLUP model has to be modified by adding cluster information. The aim of this research was to study clustering methods using factor analysis by means of simulation, provide better cluster information. The criteria used to evaluate the goodness of fit of the methods in the simulation study were the mean percentage of clustering accuracy. The results of the simulation study showed the use of factor analysis in clustering has increased the average percentage of accuracy particularly when using Ward method. The method was taken into account to estimate the per capita expenditures based on Small Area Estimation (SAE) techniques. The method was eventually used to estimate the per capita expenditures from SUSENAS and the quality of the estimates was measured by RMSE. This research has shown that the standard-modified EBLUP model provided with factor analysis better estimates when compared with standard EBLUP model and the standard-modified EBLUP without the factor analysis. Moreover, it was also shown that the clustering information is important in estimating non sampled area.

  16. The VMC survey. XVII. Proper motions of the Small Magellanic Cloud and the Milky Way globular cluster 47 Tucanae

    NASA Astrophysics Data System (ADS)

    Cioni, Maria-Rosa L.; Bekki, Kenji; Girardi, Léo; de Grijs, Richard; Irwin, Mike J.; Ivanov, Valentin D.; Marconi, Marcella; Oliveira, Joana M.; Piatti, Andrés E.; Ripepi, Vincenzo; van Loon, Jacco Th.

    2016-02-01

    Aims: In this study we use multi-epoch near-infrared observations from the VISTA survey of the Magellanic Cloud system (VMC) to measure the proper motions of different stellar populations in a tile of 1.5 deg2 in size in the direction of the Galactic globular cluster 47 Tuc. We obtain the proper motion of the cluster itself, of the Small Magellanic Cloud (SMC), and of the field Milky Way stars. Methods: Stars of the three main stellar components are selected according to their spatial distributions and their distributions in colour-magnitude diagrams. Their average coordinate displacement is computed from the difference between multiple Ks-band observations for stars as faint as Ks = 19 mag. Proper motions are derived from the slope of the best-fitting line among ten VMC epochs over a time baseline of ~1 yr. Background galaxies are used to calibrate the absolute astrometric reference frame. Results: The resulting absolute proper motion of 47 Tuc is (μαcos(δ), μδ) = (+7.26 ± 0.03, -1.25 ± 0.03) mas yr-1. This measurement refers to about 35 000 sources distributed between 10' and 60' from the cluster centre. For the SMC we obtain (μαcos(δ), μδ) = (+1.16 ± 0.07, -0.81 ± 0.07) mas yr-1 from about 5250 red clump and red giant branch stars. The absolute proper motion of the Milky Way population in the line of sight (l = 305.9, b = -44.9) of this VISTA tile is (μαcos(δ), μδ) = (+10.22 ± 0.14, -1.27 ± 0.12) mas yr-1 and has been calculated from about 4000 sources. Systematic uncertainties associated with the astrometric reference system are 0.18 mas yr-1. Thanks to the proper motion we detect 47 Tuc stars beyond its tidal radius. Based on observations made with VISTA at the Paranal Observatory under program ID 179.B-2003.

  17. The electronic structures of small Ni(n) (n=2-4) clusters and their interactions with ethylene and triplet oxygen: a theoretical study.

    PubMed

    Pakiari, Ali H; Pahlavan, Farideh

    2014-12-15

    Density functional theory (DFT) calculations of small nickel clusters and their interacting systems are carried out using the BLYP and B97-2 methods, after DFT calibration. All bare nickel clusters in this study have high multiplicities and are paramagnetic. Our results for the interactions between ethylene and oxygen with Ni(n) (n=2-4) clusters at different adsorption modes show that for ethylene, π-orientation is preferred, and that oxygen adsorption in a bridge mode is stronger than on-top coordination. Vibrational frequency analysis reveals that the vibrational modes of ethylene π-coordinated to nickel clusters converge toward the corresponding value for surface-bound ethylene, as the cluster size increases from two to four, showing that finite clusters can be used as localized models for ligand adsorption on nickel surfaces. We also calculate DFT global reactivity descriptors, chemical potential and hardness, and use these to predict the relative stability and reactivity of each bare cluster. PMID:25263214

  18. Adsorption of small Au clusters on MgO and MgO/Mo: the role of oxygen vacancies and the Mo-support

    NASA Astrophysics Data System (ADS)

    Frondelius, P.; Häkkinen, H.; Honkala, K.

    2007-09-01

    We report a systematic density functional theory investigation of adsorption of small Aun (n =1-6) clusters on ideal and defected MgO(100) single crystal surfaces and Mo(100) supported thin MgO(100) films. As a model defect, we consider a neutral surface oxygen vacancy (Fs). Optimal adsorption geometries and energies, cluster formation energies and cluster charges are discussed and compared in detail over four different substrates. For a given cluster size, the adsorption energy among these substrates increases in the order MgO, Fs/MgO, MgO/Mo and Fs/MgO/Mo. While cluster growth by association of atoms from gas phase is exothermic on all the substrates, cluster growth by diffusion and aggregation of pre-adsorbed Au atoms is an endothermic process for Au1→Au2, Au3→Au4 and Au5→Au6 on MgO/Mo and Au2→Au3 and Au5→Au6 on Fs/MgO/Mo. The adsorbed clusters are close to neutral on MgO, but adopt a significant anionic charge on other supports with the increasing order: MgO/Mo, Fs/MgO and Fs/MgO/Mo. The adsorption strength thus correlates with the amount of negative charge transferred from the substrate to gold.

  19. Small-angle neutron scattering analysis of Mn–C clusters in high-manganese 18Mn–0.6C steel

    SciTech Connect

    Kang, Mihyun; Shin, Eunjoo; Woo, Wanchuck; Lee, Young-Kook

    2014-10-15

    Nanometer-scale particles (Mn–C clusters) were analyzed quantitatively using small-angle neutron scattering in 18Mn–0.6C (wt.%) austenite high-manganese steel. The size, number, and volume fraction of the particles were determined as a function of strain (0, 5, 15, 30, 45, 50%) at different temperatures (25 and 100 °C). The diameter of the cluster ranges from 2 to 14 nm in the matrix. The total volume fraction of the cluster significantly increases from 2.7 × 10{sup −6} to 8.7 × 10{sup −6} as the strain increases. Such clustering phenomenon is correlated to the serration behavior under loading in high-manganese steels. - Highlights: • Show Mn-C clustering as function of strain in 18Mn-0.6C TWIP steel. • Determine the size, number, and volume fraction of clusters quantitatively. • Compare the clustering behavior at 25 and 100 °C.

  20. Analysis of the electron density features of small boron clusters and the effects of doping with C, P, Al, Si, and Zn: Magic B7P and B8Si clusters

    NASA Astrophysics Data System (ADS)

    Saha, P.; Rahane, A. B.; Kumar, V.; Sukumar, N.

    2016-05-01

    Boron atomic clusters show several interesting and unusual size-dependent features due to the small covalent radius, electron deficiency, and higher coordination number of boron as compared to carbon. These include aromaticity and a diverse array of structures such as quasi-planar, ring or tubular shaped, and fullerene-like. In the present work, we have analyzed features of the computed electron density distributions of small boron clusters having up to 11 boron atoms, and investigated the effect of doping with C, P, Al, Si, and Zn atoms on their structural and physical properties, in order to understand the bonding characteristics and discern trends in bonding and stability. We find that in general there are covalent bonds as well as delocalized charge distribution in these clusters. We associate the strong stability of some of these planar/quasiplanar disc-type clusters with the electronic shell closing with effectively twelve delocalized valence electrons using a disc-shaped jellium model. {{{{B}}}9}-, B10, B7P, and B8Si, in particular, are found to be exceptional with very large gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and these are suggested to be magic clusters.

  1. Structure, defects, and strain in silicon-silicon oxide interfaces

    SciTech Connect

    Kovačević, Goran Pivac, Branko

    2014-01-28

    The structure of the interfaces between silicon and silicon-oxide is responsible for proper functioning of MOSFET devices while defects in the interface can deteriorate this function and lead to their failure. In this paper we modeled this interface and characterized its defects and strain. MD simulations were used for reconstructing interfaces into a thermodynamically stable configuration. In all modeled interfaces, defects were found in the form of three-coordinated silicon atom, five coordinated silicon atom, threefold-coordinated oxygen atom, or displaced oxygen atom. Three-coordinated oxygen atom can be created if dangling bonds on silicon are close enough. The structure and stability of three-coordinated silicon atoms (P{sub b} defect) depend on the charge as well as on the electric field across the interface. The negatively charged P{sub b} defect is the most stable one, but the electric field resulting from the interface reduces that stability. Interfaces with large differences in periodic constants of silicon and silicon oxide can be stabilized by buckling of silicon layer. The mechanical stress resulted from the interface between silicon and silicon oxide is greater in the silicon oxide layer. Ab initio modeling of clusters representing silicon and silicon oxide shows about three time larger susceptibility to strain in silicon oxide than in silicon if exposed to the same deformation.

  2. Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

    SciTech Connect

    Stinson, Jake L.; Kathmann, Shawn M.; Ford, Ian J.

    2014-01-14

    The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei (CCN), and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems. The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics (PIMD) method at the density functional theory (DFT) level of theory. We observe a small zero-point effect on the the equilibrium structures of certain clusters. One configuration is found to display a bimodal behaviour at 300 K in contrast to the stable ionised state suggested from a zero temperature classical geometry optimisation. The general effect of zero-point motion is to promote the extent of proton transfer with respect to classical behaviour. We thank Prof. Angelos Michaelides and his group in University College London (UCL) for practical advice and helpful discussions. This work benefited from interactions with the Thomas Young Centre through seminar and discussions involving the PIMD method. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. JLS and IJF were supported by the IMPACT scheme at UCL and by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. We are grateful for use of the UCL Legion High Performance Computing Facility and the

  3. Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules.

    PubMed

    Feller, David

    2016-01-01

    Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method. Prior applications of this method demonstrated its ability to accurately predict atomization energies/heats of formation for more than 170 molecules. In the current work, the 1-particle expansion involved very large correlation consistent basis sets, ranging up to aug-cc-pV9Z (aug-cc-pV10Z for H and H2), with the goal of minimizing the residual basis set truncation error that must otherwise be approximated with extrapolation formulas. The n-particle expansion begins with coupled cluster calculations through iterative single and double excitations plus a quasiperturbative treatment of "connected" triple excitations (CCSD(T)) pushed to the complete basis set limit followed by CCSDT, CCSDTQ, or CCSDTQ5 corrections. Due to the small size of the systems examined here, it was possible in many cases to extend the n-particle expansion to the full configuration interaction wave function limit. Additional, smaller corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, and non-adiabatic effects were also included. The overall root mean square (RMS) deviation was 0.005 eV (0.12 kcal/mol). This level of agreement was comparable to what was found with molecular heats of formation. A 95% confidence level corresponds to roughly twice the RMS value or 0.01 eV. While the atomic electron affinities are known experimentally to high accuracy, the molecular values are less certain. This contributes to the difficulty of gauging the accuracy of the theoretical results. A limited number of electron affinities were determined with the explicitly correlated CCSD(T)-F12b method. After extending the VnZ-F12 orbital basis sets with additional diffuse functions, the F12b method was found to accurately reproduce the best F/F(-) value obtained with standard

  4. Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules

    NASA Astrophysics Data System (ADS)

    Feller, David

    2016-01-01

    Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method. Prior applications of this method demonstrated its ability to accurately predict atomization energies/heats of formation for more than 170 molecules. In the current work, the 1-particle expansion involved very large correlation consistent basis sets, ranging up to aug-cc-pV9Z (aug-cc-pV10Z for H and H2), with the goal of minimizing the residual basis set truncation error that must otherwise be approximated with extrapolation formulas. The n-particle expansion begins with coupled cluster calculations through iterative single and double excitations plus a quasiperturbative treatment of "connected" triple excitations (CCSD(T)) pushed to the complete basis set limit followed by CCSDT, CCSDTQ, or CCSDTQ5 corrections. Due to the small size of the systems examined here, it was possible in many cases to extend the n-particle expansion to the full configuration interaction wave function limit. Additional, smaller corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, and non-adiabatic effects were also included. The overall root mean square (RMS) deviation was 0.005 eV (0.12 kcal/mol). This level of agreement was comparable to what was found with molecular heats of formation. A 95% confidence level corresponds to roughly twice the RMS value or 0.01 eV. While the atomic electron affinities are known experimentally to high accuracy, the molecular values are less certain. This contributes to the difficulty of gauging the accuracy of the theoretical results. A limited number of electron affinities were determined with the explicitly correlated CCSD(T)-F12b method. After extending the VnZ-F12 orbital basis sets with additional diffuse functions, the F12b method was found to accurately reproduce the best F/F- value obtained with standard

  5. Three-dimensional evaluation of gettering ability for oxygen atoms at small-angle tilt boundaries in Czochralski-grown silicon crystals

    SciTech Connect

    Ohno, Yutaka Inoue, Kaihei; Fujiwara, Kozo; Deura, Momoko; Kutsukake, Kentaro; Yonenaga, Ichiro; Shimizu, Yasuo; Inoue, Koji; Ebisawa, Naoki; Nagai, Yasuyoshi

    2015-06-22

    Three-dimensional distribution of oxygen atoms at small-angle tilt boundaries (SATBs) in Czochralski-grown p-type silicon ingots was investigated by atom probe tomography combined with transmission electron microscopy. Oxygen gettering along edge dislocations composing SATBs, post crystal growth, was observed. The gettering ability of SATBs would depend both on the dislocation strain and on the dislocation density. Oxygen atoms would agglomerate in the atomic sites under the tensile hydrostatic stress larger than about 2.0 GPa induced by the dislocations. It was suggested that the density of the atomic sites, depending on the tilt angle of SATBs, determined the gettering ability of SATBs.

  6. Wavelet transform analysis of the small-scale X-ray structure of the cluster Abell 1367

    NASA Technical Reports Server (NTRS)

    Grebeney, S. A.; Forman, W.; Jones, C.; Murray, S.

    1995-01-01

    We have developed a new technique based on a wavelet transform analysis to quantify the small-scale (less than a few arcminutes) X-ray structure of clusters of galaxies. We apply this technique to the ROSAT position sensitive proportional counter (PSPC) and Einstein high-resolution imager (HRI) images of the central region of the cluster Abell 1367 to detect sources embedded within the diffuse intracluster medium. In addition to detecting sources and determining their fluxes and positions, we show that the wavelet analysis allows a characterization of the sources extents. In particular, the wavelet scale at which a given source achieves a maximum signal-to-noise ratio in the wavelet images provides an estimate of the angular extent of the source. To account for the widely varying point response of the ROSAT PSPC as a function of off-axis angle requires a quantitative measurement of the source size and a comparison to a calibration derived from the analysis of a Deep Survey image. Therefore, we assume that each source could be described as an isotropic two-dimensional Gaussian and used the wavelet amplitudes, at different scales, to determine the equivalent Gaussian Full Width Half-Maximum (FWHM) (and its uncertainty) appropriate for each source. In our analysis of the ROSAT PSPC image, we detect 31 X-ray sources above the diffuse cluster emission (within a radius of 24 min), 16 of which are apparently associated with cluster galaxies and two with serendipitous, background quasars. We find that the angular extents of 11 sources exceed the nominal width of the PSPC point-spread function. Four of these extended sources were previously detected by Bechtold et al. (1983) as 1 sec scale features using the Einstein HRI. The same wavelet analysis technique was applied to the Einstein HRI image. We detect 28 sources in the HRI image, of which nine are extended. Eight of the extended sources correspond to sources previously detected by Bechtold et al. Overall, using both the

  7. Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

    SciTech Connect

    Stinson, Jake L. Ford, Ian J.; Kathmann, Shawn M.

    2014-01-14

    The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei, and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems. The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics method at the density functional level of theory. The general effect of zero-point motion is to distort the mean structure slightly, and to promote the extent of proton transfer with respect to classical behaviour. In a particular configuration of one sulphuric acid molecule with three waters, the range of positions explored by a proton between a sulphuric acid and a water molecule at 300 K (a broad range in contrast to the confinement suggested by geometry optimisation at 0 K) is clearly affected by the inclusion of zero point motion, and similar effects are observed for other configurations.

  8. The chemistry of nitrogen oxides on small size-selected cobalt clusters, Co{sub n}{sup +}

    SciTech Connect

    Anderson, Marie L.; Lacz, Agnieszka; Drewello, Thomas; Derrick, Peter J.; Woodruff, D. Phil; Mackenzie, Stuart R.

    2009-02-14

    Fourier transform ion cyclotron resonance mass spectrometry has been employed to study the reactions of gas-phase cationic cobalt clusters, Co{sub n}{sup +} (n=4-30), with nitric oxide, NO, and nitrous oxide, N{sub 2}O, under single collision conditions. Isolation of the initial cluster permits detailed investigation of fragmentation channels which characterize the reactions of all but the largest clusters studied. In reaction with N{sub 2}O, most clusters generate the monoxides Co{sub n}O{sup +} without fragmentation, cobalt atom loss accompanying only subsequent reactions. By contrast, chemisorption of even a single NO molecule is accompanied by fragmentation of the cluster. The measured rate coefficients for the Co{sub n}{sup +}+N{sub 2}O reaction as a function of cluster size are significantly smaller than those calculated using the surface charge capture model, while for NO the rates are comparable. The reactions have been studied under high coverage conditions by storing clusters for extended periods to permit multiple reactions to occur. This leads to interesting chemistry on the surface of the cluster resulting in the formation of stable oxide clusters and/or the decomposition of nitric oxide on the cluster with the resulting loss of molecular nitrogen.

  9. First-principles study on stability, and growth strategies of small AlnZr (n=1-9) clusters

    NASA Astrophysics Data System (ADS)

    Li, Zhi; Zhou, Zhonghao; Wang, Hongbin; Li, Shengli; Zhao, Zhen

    2016-09-01

    The geometries, relative stability as well as growth strategies of the AlnZr (n=1-9) clusters are investigated with spin polarized density functional theory: BLYP. The results reveal that the AlnZr clusters are more likely to form the dense accumulation structures than the AlN (N=1-10) clusters. The average binding energies of AlnZr are higher than those of AlN clusters. The AlnZr (n=3, 5, and 7) clusters are more stable than others by the differences of the total binding energies. Mülliken population analysis for the AlnZr clusters shows that the electron's adsorption ability of Zr is slightly lower than that of Al except for AlZr cluster. Local peaks of the HOMO-LUMO gap curve are found at n=3, 5, and 7. The reaction energies of AlnZr are higher, which means that AlnZr clusters are easier to react with Al clusters. Zr atom preferential reacts with Al2 cluster. Local peaks of the magnetic dipole moments are found at n=2, 5, and 8.

  10. Evaluation of Potential Locations for Siting Small Modular Reactors near Federal Energy Clusters to Support Federal Clean Energy Goals

    SciTech Connect

    Belles, Randy J.; Omitaomu, Olufemi A.

    2014-09-01

    Geographic information systems (GIS) technology was applied to analyze federal energy demand across the contiguous US. Several federal energy clusters were previously identified, including Hampton Roads, Virginia, which was subsequently studied in detail. This study provides an analysis of three additional diverse federal energy clusters. The analysis shows that there are potential sites in various federal energy clusters that could be evaluated further for placement of an integral pressurized-water reactor (iPWR) to support meeting federal clean energy goals.

  11. Scale-invariance and Anisotropy of small-scale magnetic fluctuations in solar wind turbulence as seen by CLUSTER

    NASA Astrophysics Data System (ADS)

    Hnat, B.; Kiyani, K. H.; Chapman, S. C.; Khotyaintsev, Y. V.; Dunlop, M. W.; Sahraoui, F.

    2009-12-01

    In-situ observations of fluctuations in the solar wind typically show an ‘inertial range’ of MHD turbulence, and at higher frequencies, a cross-over to spatial temporal scales where kinetic effects become important. In-situ monitors such as WIND and ACE have provided observations over a decade of this dissipation/dispersion range that have motivated theoretical studies that in turn predict the nature of the scaling in this region. We will present some results from very high-frequency magnetic field data from the four Cluster II spacecraft in intervals where the spacecraft were in quasi-stationary ambient solar wind and where the instruments were operating in burst mode. The magnetic field data are from the fluxgate and search-coil magnetometers from the Cluster FGM experiment (~67Hz), and the STAFF experiment (~450 Hz). These data sets provide observations of this dissipation/dispersion range over approximately two decades in frequency. This high cadence allows a more precise determination of the statistics at these small scales; especially the estimation of scaling exponents. Theories centred around the dispersion of MHD waves and their associated damping and particle heating have been proposed to account for this scaling range. Since the spacecraft data shows a clean break from the scaling in the inertial range, followed by a different power-law spanning over approximately two decades, these theories centre around predictions of the spectral slope and the associated scaling exponents. Motivated by the need to distinguish these theoretical predictions, we perform a robust multiscale statistical analysis focusing on power spectra, PDFs of field fluctuations, higher-order statistics to quantify the scaling of fluctuations; as well as describing the degree of anisotropy in the fluctuations parallel and perpendicular to the average magnetic field. We use these results to infer the nature of the physical processes as we pass through the crossover from inertial

  12. Automated Clinical Reminders for Primary Care Providers in the Care of CKD: A Small Cluster-Randomized Controlled Trial

    PubMed Central

    Abdel-Kader, Khaled; Fischer, Gary S; Li, Jie; Moore, Charity G; Hess, Rachel; Unruh, Mark L

    2011-01-01

    Background Primary care physicians (PCPs) care for the majority of non-dialysis-dependent chronic kidney disease (CKD) patients. Studies suggest that PCPs may deliver suboptimal CKD care. One means to improve PCP treatment of CKD is clinical decision support systems (CDSS). Study Design Cluster randomized controlled trial Setting & Participants Thirty PCPs in a university-based outpatient general internal medicine practice and their 248 moderate to advanced CKD patients who had not been referred to a nephrologist. Intervention Two CKD educational sessions were held for PCPs in both arms. The 15 intervention arm PCPs also received real-time automated electronic medical record alerts for patients with estimated glomerular filtration rates < 45 ml/min/1.73m2 recommending renal referral and urine albumin quantification if not done within the prior year. Outcomes Primary outcome was referral to a nephrologist; secondary outcomes were albuminuria/proteinuria assessment, CKD documentation, optimal blood pressure (i.e., < 130/80), and use of renoprotective medications. Results The intervention and control arms did not differ in renal referrals (9.7% vs. 16.5%, respectively; between group difference, −6.8% (95% CI, −15.5% to 1.8%; P=0.1)) or proteinuria assessments (39.3% vs. 30.1%, respectively; between group difference, 9.2% (95% CI, −2.7% to 21.1%; P=0.1)). Among intervention and control group patients without a baseline proteinuria assessment, 27.7% versus 16.3%, respectively had one at follow-up (P=0.06). After controlling for clustering, these findings were largely unchanged and no significant differences were apparent between the groups. Limitations Small single-center university based practice, use of a passive CDSS that required PCPs to trigger the electronic order set. Conclusions PCPs were willing to partake in a randomized trial of CDSS to improve outpatient CKD care. While CDSS may possess potential, larger studies are needed to further explore how best

  13. Heavy Metal Content in Airborne Dust of Childhood Leukemia Cluster Areas: Even Small Towns Have Air Pollutants

    NASA Astrophysics Data System (ADS)

    Sheppard, P. R.; Witten, M. L.

    2004-12-01

    Currently in the US, there are at least two ongoing clusters of childhood leukemia, where the incidence rate over the last several years has exceeded the national norm. In Fallon, Nevada, a town of 8,000 people, 16 children have been diagnosed with leukemia since 1995, three of whom have died. In Sierra Vista, Arizona, a town of 38,000 people, 12 children have been diagnosed since 1998, two of whom have died. A possible third cluster of childhood leukemia and other cancers is being monitored in Elk Grove, California, a suburb of Sacramento. For the purpose of characterizing the heavy metal content of airborne dust of these three communities, total suspended particulate samples were collected from each town as well as from nearby towns that could be considered as control comparisons. Sampling was done using portable high-volume blowers and glass- or quartz-fiber filter media. Filters were measured for elemental concentrations using inductively coupled plasma mass spectroscopy. To date, our most notable results are from the Nevada region. Compared to other control towns in the region, Fallon had significantly more tungsten in its airborne dust. Uranium was also higher in dust of Fallon than in other control towns. Uranium is a known health hazard, though it is not necessarily specifically related to childhood leukemia. The role of tungsten in childhood leukemia has not been widely studied. However, other research has identified tungsten exposure as an environmental concern in Fallon. A CDC study of human tissue samples from Fallon has shown high tungsten levels in people of Fallon, and a USGS study of drinking water in Fallon also has shown high tungsten there. Tree-ring research on selected trees has shown high tungsten values in recent rings compared to earlier rings. While these multiple indications of tungsten in the Fallon environment do not directly lead to the conclusion that tungsten causes leukemia, they do combine to suggest that biomedical research on the

  14. Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Ni(n) (n = 1-6) clusters.

    PubMed

    Bandyopadhyay, Debashis

    2012-02-01

    The present study reports the effect of oxygen addition on small size Ni(n) (n = 1-6) clusters in different spin states within the framework of linear combination of atomic orbital (LCAO) density functional theory (DFT) under spin polarized generalized gradient approximation (GGA) functional. Relative stabilities of the optimized clusters are discussed on the basis of the calculated parameters, such as, binding energy (BE), embedding energy (EE) and fragmentation energy (FE). Other parameters, like ionization potential (IP), electron affinity (EA), etc. show that though the additions of oxygen can affect the chemical properties of Ni(n) clusters with an additional stability to Ni(n)O. In most of the cases the magnetic moment of the stable isomers are geometry dependent for a particular size both in pure and oxidized clusters. Calculated magnetic moments of Ni(n)O (n = 1-6) clusters reveal that the magnetic moment of ground state Ni(4)O isomers in different geometries is same as in pure Ni(4) isomers. Present study also explains the cause of stable magnetic moment in Ni(4)O cluster through the distribution of electrons in different orbitals. PMID:21567288

  15. Improved multicrystalline silicon ingot quality using single layer silicon beads coated with silicon nitride as seed layer

    NASA Astrophysics Data System (ADS)

    babu, G. Anandha; Takahashi, Isao; Matsushima, Satoru; Usami, Noritaka

    2016-05-01

    We propose to utilize single layer silicon beads (SLSB) coated with silicon nitride as cost-effective seed layer to grow high-quality multicrystalline silicon (mc-Si) ingot. The texture structure of silicon nitride provides a large number of nucleation sites for the fine grain formation at the bottom of the crucible. No special care is needed to prevent seed melting, which would lead to decrease of red zone owing to decrease of feedstock melting time. As we expected, mc-Si ingot seeded with SLSB was found to consist of small, different grain orientations, more uniform grain distribution, high percentage of random grain boundaries, less twin boundaries, and low density of dislocation clusters compared with conventional mc-Si ingot grown under identical growth conditions. These results show that the SLSB seeded mc-Si ingot has enhanced ingot quality. The correlation between grain boundary structure and defect structure as well as the reason responsible for dislocation clusters reduction in SLSB seeded mc-Si wafer are also discussed.

  16. Sowing the seeds of massive black holes in small galaxies: Young clusters as the building blocks of ultracompact dwarf galaxies

    SciTech Connect

    Amaro-Seoane, Pau; Konstantinidis, Symeon; Freitag, Marc Dewi; Coleman Miller, M.; Rasio, Frederic A. E-mail: simos@ari.uni-heidelberg.de E-mail: miller@astro.umd.edu

    2014-02-20

    Interacting galaxies often have complexes of hundreds of young stellar clusters of individual masses ∼10{sup 4}-10{sup 6} M {sub ☉} in regions that are a few hundred parsecs across. These cluster complexes interact dynamically, and their coalescence is a candidate for the origin of some ultracompact dwarf galaxies. Individual clusters with short relaxation times are candidates for the production of intermediate-mass black holes of a few hundred solar masses, via runaway stellar collisions prior to the first supernovae in a cluster. It is therefore possible that a cluster complex hosts multiple intermediate-mass black holes that may be ejected from their individual clusters due to mergers or binary processes, but bound to the complex as a whole. Here we explore the dynamical interaction between initially free-flying massive black holes and clusters in an evolving cluster complex. We find that, after hitting some clusters, it is plausible that the massive black hole will be captured in an ultracompact dwarf forming near the center of the complex. In the process, the hole typically triggers electromagnetic flares via stellar disruptions, and is also likely to be a prominent source of gravitational radiation for the advanced ground-based detectors LIGO and VIRGO. We also discuss other implications of this scenario, notably that the central black hole could be considerably larger than expected in other formation scenarios for ultracompact dwarfs.

  17. Infection control interventions in small rural hospitals with limited resources: results of a cluster-randomized feasibility trial

    PubMed Central

    2014-01-01

    Background There are few reports on the feasibility of conducting successful infection control (IC) interventions in rural community hospitals. Methods Ten small rural community hospitals in Idaho and Utah were recruited to participate in a cluster-randomized trial of multidimensional IC interventions to determine their feasibility in the setting of limited resources. Five hospitals were randomized to develop individualized campaigns to promote HH, isolation compliance, and outbreak control. Five hospitals were randomized to continue with current IC practices. Regular blinded observations of hand hygiene (HH) compliance were conducted in all hospitals as the primary outcome measure. Additionally, periodic prevalence studies of patient colonization with resistant pathogens were performed. The 5-months intervention time period was compared to a 4-months baseline period, using a multi-level logistic regression model. Results The intervention hospitals implemented a variety of strategies. The estimated average absolute change in “complete HH compliance” in intervention hospitals was 20.1% (range, 7.8% to 35.5%) compared to −3.1% (range −6.3% to 5.9%) in control hospitals (p = 0.001). There was an estimated average absolute change in “any HH compliance” of 28.4% (range 17.8% to 38.2%) in intervention hospitals compared to 0.7% (range −16.7 to 20.7%) in control hospitals (p = 0.010). Active surveillance culturing demonstrated an overall prevalence of MRSA carriage of 9.7%. Conclusions A replicable intervention significantly improved hand hygiene as a primary outcome measure despite barriers of geographic distance and lack of experience with study protocols. Active surveillance culturing identified unsuspected reservoirs of MRSA colonization and further promoted IC activity. PMID:24678604

  18. Clusters of Small Clumps Can Explain the Peculiar Properties of Giant Clumps in High-redshift Galaxies

    NASA Astrophysics Data System (ADS)

    Behrendt, M.; Burkert, A.; Schartmann, M.

    2016-03-01

    Giant clumps are a characteristic feature of observed high-redshift disk galaxies. We propose that these kiloparsec-sized clumps have a complex substructure and are the result of many smaller clumps self-organizing themselves into clump clusters (CCs). This bottom-up scenario is in contrast to the common top-down view that these giant clumps form first and then sub-fragment. Using a high-resolution hydrodynamical simulation of an isolated, fragmented massive gas disk and mimicking the observations from Genzel et al. at z ˜ 2, we find remarkable agreement in many details. The CCs appear as single entities of sizes {R}{HWHM} ≃ \\0.9-1.4 kpc and masses ˜(1.5-3) × \\quad {10}9 {M}⊙ , representative of high-z observations. They are organized in a ring around the center of the galaxy. The origin of the observed clumps’ high intrinsic velocity dispersion {σ }{intrinsic} ≃ \\50-100 {km} {{{s}}}-1 is fully explained by the internal irregular motions of their substructure in our simulation. No additional energy input, e.g., via stellar feedback, is necessary. Furthermore, in agreement with observations, we find a small velocity gradient {V}{grad}\\quad ≃ 8-27 {km} {{{s}}}-1 {{kpc}}-1 along the CCs in the beam-smeared velocity residual maps, which corresponds to net prograde and retrograde rotation with respect to the rotation of the galactic disk. The CC scenario could have strong implications for the internal evolution, lifetimes, and the migration timescales of the observed giant clumps, bulge growth, and active galactic nucleus activity, stellar feedback, and the chemical enrichment history of galactic disks.

  19. Studies of the formation, chemical reactivity, and properties of small clusters: Application to an understanding of aerosol formation and heterogeneous chemistry

    SciTech Connect

    Castleman, A.W. Jr.

    1990-01-01

    The small cluster program involves (1) studies of reactions related to formation and growth of heteromolecular clusters and their thermochemical properties, (2) studies of photoinitiated processes in clusters, (3) investigations related to heterogeneous reactions including the influence of reaction centers on the interconversion, and (4) theoretical calculations of properties, dynamics, and structure. A major thrust of the work during the past year has been devoted to a study of the role of ionization and the presence of ions on reactions and energetics. During the past few months, particular attention has been paid to systems having varying proton affinities. From the data, we can determine the influence of these values on the nature of the reactions and ascertain the ultimate chemical nature of the ionization center formed as a result of the reactions. 83 refs., 12 figs., 2 tabs.

  20. First-principle study of quantum confinement effect on small sized silicon quantum dots using density-functional theory

    SciTech Connect

    Anas, M. M.; Othman, A. P.; Gopir, G.

    2014-09-03

    Density functional theory (DFT), as a first-principle approach has successfully been implemented to study nanoscale material. Here, DFT by numerical basis-set was used to study the quantum confinement effect as well as electronic properties of silicon quantum dots (Si-QDs) in ground state condition. Selection of quantum dot models were studied intensively before choosing the right structure for simulation. Next, the computational result were used to examine and deduce the electronic properties and its density of state (DOS) for 14 spherical Si-QDs ranging in size up to ∼ 2 nm in diameter. The energy gap was also deduced from the HOMO-LUMO results. The atomistic model of each silicon QDs was constructed by repeating its crystal unit cell of face-centered cubic (FCC) structure, and reconstructed until the spherical shape obtained. The core structure shows tetrahedral (T{sub d}) symmetry structure. It was found that the model need to be passivated, and hence it was noticed that the confinement effect was more pronounced. The model was optimized using Quasi-Newton method for each size of Si-QDs to get relaxed structure before it was simulated. In this model the exchange-correlation potential (V{sub xc}) of the electrons was treated by Local Density Approximation (LDA) functional and Perdew-Zunger (PZ) functional.

  1. An analysis of the optimal multiobjective inventory clustering decision with small quantity and great variety inventory by applying a DPSO.

    PubMed

    Wang, Shen-Tsu; Li, Meng-Hua

    2014-01-01

    When an enterprise has thousands of varieties in its inventory, the use of a single management method could not be a feasible approach. A better way to manage this problem would be to categorise inventory items into several clusters according to inventory decisions and to use different management methods for managing different clusters. The present study applies DPSO (dynamic particle swarm optimisation) to a problem of clustering of inventory items. Without the requirement of prior inventory knowledge, inventory items are automatically clustered into near optimal clustering number. The obtained clustering results should satisfy the inventory objective equation, which consists of different objectives such as total cost, backorder rate, demand relevance, and inventory turnover rate. This study integrates the above four objectives into a multiobjective equation, and inputs the actual inventory items of the enterprise into DPSO. In comparison with other clustering methods, the proposed method can consider different objectives and obtain an overall better solution to obtain better convergence results and inventory decisions. PMID:25197713

  2. An Analysis of the Optimal Multiobjective Inventory Clustering Decision with Small Quantity and Great Variety Inventory by Applying a DPSO

    PubMed Central

    Li, Meng-Hua

    2014-01-01

    When an enterprise has thousands of varieties in its inventory, the use of a single management method could not be a feasible approach. A better way to manage this problem would be to categorise inventory items into several clusters according to inventory decisions and to use different management methods for managing different clusters. The present study applies DPSO (dynamic particle swarm optimisation) to a problem of clustering of inventory items. Without the requirement of prior inventory knowledge, inventory items are automatically clustered into near optimal clustering number. The obtained clustering results should satisfy the inventory objective equation, which consists of different objectives such as total cost, backorder rate, demand relevance, and inventory turnover rate. This study integrates the above four objectives into a multiobjective equation, and inputs the actual inventory items of the enterprise into DPSO. In comparison with other clustering methods, the proposed method can consider different objectives and obtain an overall better solution to obtain better convergence results and inventory decisions. PMID:25197713

  3. Internal gettering by metal alloy clusters

    DOEpatents

    Buonassisi, Anthony; Heuer, Matthias; Istratov, Andrei A.; Pickett, Matthew D.; Marcus, Mathew A.; Weber, Eicke R.

    2010-07-27

    The present invention relates to the internal gettering of impurities in semiconductors by metal alloy clusters. In particular, intermetallic clusters are formed within silicon, such clusters containing two or more transition metal species. Such clusters have melting temperatures below that of the host material and are shown to be particularly effective in gettering impurities within the silicon and collecting them into isolated, less harmful locations. Novel compositions for some of the metal alloy clusters are also described.

  4. Extracting magnetic cluster size and its distributions in advanced perpendicular recording media with shrinking grain size using small angle x-ray scattering

    SciTech Connect

    Mehta, Virat; Ikeda, Yoshihiro; Takano, Ken; Terris, Bruce D.; Hellwig, Olav; Wang, Tianhan; Wu, Benny; Graves, Catherine; Dürr, Hermann A.; Scherz, Andreas; Stöhr, Jo

    2015-05-18

    We analyze the magnetic cluster size (MCS) and magnetic cluster size distribution (MCSD) in a variety of perpendicular magnetic recording (PMR) media designs using resonant small angle x-ray scattering at the Co L{sub 3} absorption edge. The different PMR media flavors considered here vary in grain size between 7.5 and 9.5 nm as well as in lateral inter-granular exchange strength, which is controlled via the segregant amount. While for high inter-granular exchange, the MCS increases rapidly for grain sizes below 8.5 nm, we show that for increased amount of segregant with less exchange the MCS remains relatively small, even for grain sizes of 7.5 and 8 nm. However, the MCSD still increases sharply when shrinking grains from 8 to 7.5 nm. We show evidence that recording performance such as signal-to-noise-ratio on the spin stand correlates well with the product of magnetic cluster size and magnetic cluster size distribution.

  5. Influence of organic solvent on optical and structural properties of ultra-small silicon dots synthesized by UV laser ablation in liquid.

    PubMed

    Intartaglia, Romuald; Bagga, Komal; Genovese, Alessandro; Athanassiou, Athanassia; Cingolani, Roberto; Diaspro, Alberto; Brandi, Fernando

    2012-11-28

    Ultra small silicon nanoparticles (Si-NPs) with narrow size distribution are prepared in a one step process by UV picosecond laser ablation of silicon bulk in liquid. Characterization by electron microscopy and absorption spectroscopy proves Si-NPs generation with an average size of 2 nm resulting from an in situ photofragmentation effect. In this context, the current work aims to explore the liquid medium (water and toluene) effect on the Si-NPs structure and on the optical properties of the colloidal solution. Si-NPs with high pressure structure (s.g. Fm3m) and diamond-like structure (s.g. Fd3m), in water, and SiC moissanite 3C phase (s.g. F4[combining macron]3m) in toluene are revealed by the means of High-Resolution TEM and HAADF-STEM measurements. Optical investigations show that water-synthesized Si-NPs have blue-green photoluminescence emission characterized by signal modulation at a frequency of 673 cm(-1) related to electron-phonon coupling. The synthesis in toluene leads to generation of Si-NPs embedded in the graphitic carbon-polymer composite which has intrinsic optical properties at the origin of the optical absorption and luminescence of the obtained colloidal solution. PMID:23059971

  6. Global optimization study of small (10 < or = N < or = 120) Pd clusters supported on MgO(100).

    PubMed

    Rossi, G; Mottet, C; Nita, F; Ferrando, R

    2006-04-13

    Experimental evidence suggests that Pd clusters on MgO, known to be good reaction catalysts, have face centered cubic (fcc) epitaxial structures. The structure of such clusters is the result of the interplay of Pd-Pd and Pd-substrate bonds, the former inclined to favor icosahedral (Ih) and decahedral (Dh)-like structures, the latter leading to place Pd atoms on top of oxygen sites, according to an epitaxial stacking. This paper shows the results of a basin-hopping global optimization procedure applied to free and MgO-supported Pd clusters in the size range 10 < or = N < or = 120. Pd-MgO interactions are modeled by an analytical function fitted to ab initio results, while Pd-Pd interactions are modeled by a semiempirical potential. Besides the tight-binding Rosato-Guillopé-Legrand (RGL) potential, we have adopted a modified version of RGL that better reproduces the experimental surface energy of palladium, modifying the attractive part of Pd atoms potential energy. We have compared the two potential models, and as a result, the RGL potential favors clusters with epitaxial arrangements, so that cluster structures are epitaxial fcc in almost all the size ranges considered. On the contrary, the alternative potential model preserves some Ih-like characteristics typical of the free Pd clusters, and it suggests that a transition size from Ih-like to epitaxial structures can take place at about 100 atoms. PMID:16599522

  7. Small-Scale Drop-Size Variability: Empirical Models for Drop-Size-Dependent Clustering in Clouds

    NASA Technical Reports Server (NTRS)

    Marshak, Alexander; Knyazikhin, Yuri; Larsen, Michael L.; Wiscombe, Warren J.

    2005-01-01

    By analyzing aircraft measurements of individual drop sizes in clouds, it has been shown in a companion paper that the probability of finding a drop of radius r at a linear scale l decreases as l(sup D(r)), where 0 less than or equals D(r) less than or equals 1. This paper shows striking examples of the spatial distribution of large cloud drops using models that simulate the observed power laws. In contrast to currently used models that assume homogeneity and a Poisson distribution of cloud drops, these models illustrate strong drop clustering, especially with larger drops. The degree of clustering is determined by the observed exponents D(r). The strong clustering of large drops arises naturally from the observed power-law statistics. This clustering has vital consequences for rain physics, including how fast rain can form. For radiative transfer theory, clustering of large drops enhances their impact on the cloud optical path. The clustering phenomenon also helps explain why remotely sensed cloud drop size is generally larger than that measured in situ.

  8. Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule

    NASA Astrophysics Data System (ADS)

    Ornelas-Lizcano, J. C.; Guirado-López, R. A.

    2015-03-01

    We present extensive density functional theory (DFT) calculations dedicated to analyze the adsorption behavior of CO molecules on small AlxOy± clusters. Following the experimental results of Johnson et al. [J. Phys. Chem. A 112, 4732 (2008)], we consider structures having the bulk composition Al2O3, as well as smaller Al2O2 and Al2O units. Our electron affinity and total energy calculations are consistent with aluminum oxide clusters having two-dimensional rhombus-like structures. In addition, interconversion energy barriers between two- and one-dimensional atomic arrays are of the order of 1 eV, thus clearly defining the preferred isomers. Single CO adsorption on our charged AlxOy± clusters exhibits, in general, spontaneous oxygen transfer events leading to the production of CO2 in line with the experimental data. However, CO can also bind to both Al and O atoms of the clusters forming aluminum oxide complexes with a CO2 subunit. The vibrational spectra of AlxOy + CO2 provides well defined finger prints that may allow the identification of specific isomers. The AlxOy+ clusters are more reactive than the anionic species and the final Al2O+ + CO reaction can result in the production of atomic Al and carbon dioxide as observed from experiments. We underline the crucial role played by the local atomic environment, charge density distribution, and spin-multiplicity on the oxidation behavior of CO molecules. Finally, we analyze the importance of coadsorption and finite temperature effects by performing DFT Born-Oppenheimer molecular dynamics. Our calculations show that CO oxidation on AlxOy+ clusters can be also promoted by the binding of additional CO species at 300 K, revealing the existence of fragmentation processes in line with the ones experimentally inferred.

  9. Cluster-size entropy in the Axelrod model of social influence: Small-world networks and mass media

    NASA Astrophysics Data System (ADS)

    Gandica, Y.; Charmell, A.; Villegas-Febres, J.; Bonalde, I.

    2011-10-01

    We study the Axelrod's cultural adaptation model using the concept of cluster-size entropy Sc, which gives information on the variability of the cultural cluster size present in the system. Using networks of different topologies, from regular to random, we find that the critical point of the well-known nonequilibrium monocultural-multicultural (order-disorder) transition of the Axelrod model is given by the maximum of the Sc(q) distributions. The width of the cluster entropy distributions can be used to qualitatively determine whether the transition is first or second order. By scaling the cluster entropy distributions we were able to obtain a relationship between the critical cultural trait qc and the number F of cultural features in two-dimensional regular networks. We also analyze the effect of the mass media (external field) on social systems within the Axelrod model in a square network. We find a partially ordered phase whose largest cultural cluster is not aligned with the external field, in contrast with a recent suggestion that this type of phase cannot be formed in regular networks. We draw a q-B phase diagram for the Axelrod model in regular networks.

  10. Two-Dimensional Nanoparticle Cluster Formation in Supercritical Fluid CO2.

    PubMed

    Wang, Joanna S; Wai, Chien M; Brown, Gail J; Apt, Scott D

    2016-05-10

    Supercritical fluid carbon dioxide (sc-CO2) is capable of depositing nanoparticles in small structures of silicon substrates because of its gas-like penetration, liquid-like solvation abilities, and near-zero surface tension. In nanometer-sized shallow wells on silicon surface, formation of two-dimensional (2D) monolayer metal nanoparticle (NP) clusters can be achieved using the sc-CO2 deposition method. Nanoparticles tend to fill nanostructured holes first, and then, if sufficient nanoparticles are available, they will continue to cover the flat areas nearby, unless defects or other surface imperfections are available. In addition, SEM images of two-dimensional gold (Au) nanoparticle clusters formed on a flat silicon surface with two to a dozen or more of the nanoparticles are provided to illustrate the patterns of nanoparticle cluster formation in sc-CO2. PMID:27088712

  11. Communication: electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters.

    PubMed

    Zobel, J Patrick; Kryzhevoi, Nikolai V; Pernpointner, Markus

    2014-04-28

    In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe2 clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics. PMID:24784242

  12. Communication: Electron transfer mediated decay enabled by spin-orbit interaction in small krypton/xenon clusters

    SciTech Connect

    Zobel, J. Patrick; Kryzhevoi, Nikolai V. Pernpointner, Markus

    2014-04-28

    In this work we study the influence of relativistic effects, in particular spin-orbit coupling, on electronic decay processes in KrXe{sub 2} clusters of various geometries. For the first time it is shown that inclusion of spin-orbit coupling has decisive influence on the accessibility of a specific decay pathway in these clusters. The radiationless relaxation process is initiated by a Kr 4s ionization followed by an electron transfer from xenon to krypton and a final second ionization of the system. We demonstrate the existence of competing electronic decay pathways depending in a subtle way on the geometry and level of theory. For our calculations a fully relativistic framework was employed where omission of spin-orbit coupling leads to closing of two decay pathways. These findings stress the relevance of an adequate relativistic description for clusters with heavy elements and their fragmentation dynamics.

  13. Structure, magnetism, and dissociation energy of small bimetallic cobalt-chromium oxide cluster cations: A density-functional-theory study

    NASA Astrophysics Data System (ADS)

    Pham, Hung Tan; Cuong, Ngo Tuan; Tam, Nguyen Minh; Lam, Vu Dinh; Tung, Nguyen Thanh

    2016-01-01

    We study CoxCryOm+ (x + y = 2, 3 and 1 ≤ m ≤ 4) clusters by means of density-functional-theory calculations. It is found that the clusters grow preferentially through maximizing the number of metal-oxygen bonds with a favor on Cr sites. The size- and composition-dependent magnetic behavior is discussed in relation with the local atomic magnetic moments. While doped species show an oscillatory magnetic behavior, the total magnetic moment of pure cobalt and chromium oxide clusters tends to enhance or reduce as increasing the oxygen content, respectively. The dissociation energies for different evaporation channels are also calculated to suggest the stable patterns, as fingerprints for future photofragmentation experiments.

  14. The structural evolution process and the electronic properties of armchair silicon nanotubes

    NASA Astrophysics Data System (ADS)

    Liu, Deng-Hui; Tang, Yu-Chao; Yao, Cheng-Peng; Zhu, Heng-Jiang

    2016-04-01

    The structural evolution process of the capped armchair single- and double-walled SiNTs grown from silicon clusters was investigated using the DFT method. The evolution process was described quantitatively by monitoring change of the geometry structures. The initial structural configuration of the single- and double-walled SiNTs was determined by optimizing structure of the small silicon clusters. The evolution process of the SWSiNTs is through forming tubular clusters with a global reconstruction from structure of the double-rings. Then, it elongates through the layer-by-layer growth process with local reconstructions. Eventually, the infinite SiNTs can be constructed with corresponding repeat unit, designed by the periodic characteristics on the basis of tubular clusters. Eventually, All of the SiNTs have a narrow band gap. From calculation of band structure, the band gap which occurs oscillations and gradually decreases with increase of the diameter, length, and the number of walls.

  15. Structure and stability of small Li2 +(X2Σ+ g )-Xen (n = 1-6) clusters

    NASA Astrophysics Data System (ADS)

    Saidi, Sameh; Ghanmi, Chedli; Berriche, Hamid

    2014-04-01

    We have studied the structure and stability of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters for special symmetry groups. The potential energy surfaces of these clusters, are described using an accurate ab initio approach based on non-empirical pseudopotential, parameterized l-dependent polarization potential and analytic potential forms for the Li+Xe and Xe-Xe interactions. The pseudopotential technique has reduced the number of active electrons of Li2 +(X2Σ+ g )-Xe n ( n = 1-6) clusters to only one electron, the Li valence electron. The core-core interactions for Li+Xe are included using accurate CCSD(T) potential fitted using the analytical form of Tang and Toennies. For the Xe-Xe potential interactions we have used the analytical form of Lennard Jones (LJ6 - 12). The potential energy surfaces of the Li2 +(X2Σ+ g )Xe n ( n = 1-6) clusters are performed for a fixed distance of the Li2 +(X2Σ+ g ) alkali dimer, its equilibrium distance. They are used to extract information on the stability of the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. Moreover, we have determined the quantum energies ( D 0), the zero-point-energies (ZPE) and the ZPE%. To our best knowledge, there are neither experimental nor theoretical works realized for the Li2 +(X2Σ+ g Xe n ( n = 1-6) clusters, our results are presented for the first time.

  16. Arithmetic with X-ray images of galaxy clusters: effective equation of state for small-scale perturbations in the ICM

    NASA Astrophysics Data System (ADS)

    Churazov, E.; Arevalo, P.; Forman, W.; Jones, C.; Schekochihin, A.; Vikhlinin, A.; Zhuravleva, I.

    2016-08-01

    We discuss a novel technique of manipulating X-ray images of galaxy clusters to reveal the nature of small-scale density/temperature perturbations in the intra cluster medium (ICM). As we show, this technique can be used to differentiate between sound waves and isobaric perturbations in Chandra images of the Perseus and M87/Virgo clusters. The comparison of the manipulated images with the radio data and with the results of detailed spectral analysis shows that this approach successfully classifies the types of perturbations and helps to reveal their nature. For the central regions (5-100 kpc) of the M87 and Perseus clusters this analysis suggests that observed images are dominated by isobaric perturbations, followed by perturbations caused by bubbles of relativistic plasma and weak shocks. Such a hierarchy is best explained in a "slow" AGN feedback scenario, when much of the mechanical energy output of a central black hole is captured by the bubble enthalpy that is gradually released during buoyant rise of the bubbles. The "image arithmetic" works best for prominent structure and for datasets with excellent statistics, visualizing the perturbations with a given effective equation of state. The same approach can be extended to faint perturbations via cross-spectrum analysis of surface brightness fluctuations in X-ray images in different energy bands.

  17. Unexpected electronic perturbation effects of simple PEG environments on the optical properties of small cadmium chalcogenide clusters

    NASA Astrophysics Data System (ADS)

    Fukunaga, Naoto; Konishi, Katsuaki

    2015-12-01

    Poly(ethylene glycol) (PEG) has been widely used for the surface protection of inorganic nanoobjects because of its virtually `inert' nature, but little attention has been paid to its inherent electronic impacts on inorganic cores. Herein, we definitively show, through studies on optical properties of a series of PEG-modified Cd10Se4(SR)10 clusters, that the surrounding PEG environments can electronically affect the properties of the inorganic core. For the clusters with PEG units directly attached to an inorganic core (R = (CH2CH2O)nOCH3, 1-PEGn, n = 3, ~7, ~17, ~46), the absorption bands, associated with the low-energy transitions, continuously blue-shifted with the increasing PEG chain length. The chain length dependencies were also observed in the photoluminescence properties, particularly in the excitation spectral profiles. By combining the spectral features of several PEG17-modified clusters (2-Cm-PEG17 and 3) whose PEG and core units are separated by various alkyl chain-based spacers, it was demonstrated that sufficiently long PEG units, including PEG17 and PEG46, cause electronic perturbations in the cluster properties when they are arranged near the inorganic core. These unique effects of the long-PEG environments could be correlated with their large dipole moments, suggesting that the polarity of the proximal chemical environment is critical when affecting the electronic properties of the inorganic cluster core.Poly(ethylene glycol) (PEG) has been widely used for the surface protection of inorganic nanoobjects because of its virtually `inert' nature, but little attention has been paid to its inherent electronic impacts on inorganic cores. Herein, we definitively show, through studies on optical properties of a series of PEG-modified Cd10Se4(SR)10 clusters, that the surrounding PEG environments can electronically affect the properties of the inorganic core. For the clusters with PEG units directly attached to an inorganic core (R = (CH2CH2O)nOCH3, 1-PEGn

  18. Novel and Recently Evolved MicroRNA Clusters Regulate Expansive F-BOX Gene Networks through Phased Small Interfering RNAs in Wild Diploid Strawberry1[OPEN

    PubMed Central

    Xia, Rui; Ye, Songqing; Liu, Zongrang; Meyers, Blake C.; Liu, Zhongchi

    2015-01-01

    The wild strawberry (Fragaria vesca) has recently emerged as an excellent model for cultivated strawberry (Fragaria × ananassa) as well as other Rosaceae fruit crops due to its short seed-to-fruit cycle, diploidy, and sequenced genome. Deep sequencing and parallel analysis of RNA ends were used to identify F. vesca microRNAs (miRNAs) and their target genes, respectively. Thirty-eight novel and 31 known miRNAs were identified. Many known miRNAs targeted not only conserved mRNA targets but also developed new target genes in F. vesca. Significantly, two new clusters of miRNAs were found to collectively target 94 F-BOX (FBX) genes. One of the miRNAs in the new cluster is 22 nucleotides and triggers phased small interfering RNA production from six FBX genes, which amplifies the silencing to additional FBX genes. Comparative genomics revealed that the main novel miRNA cluster evolved from duplications of FBX genes. Finally, conserved trans-acting siRNA pathways were characterized and confirmed with distinct features. Our work identified novel miRNA-FBX networks in F. vesca and shed light on the evolution of miRNAs/phased small interfering RNA networks that regulate large gene families in higher plants. PMID:26143249

  19. Novel and Recently Evolved MicroRNA Clusters Regulate Expansive F-BOX Gene Networks through Phased Small Interfering RNAs in Wild Diploid Strawberry.

    PubMed

    Xia, Rui; Ye, Songqing; Liu, Zongrang; Meyers, Blake C; Liu, Zhongchi

    2015-09-01

    The wild strawberry (Fragaria vesca) has recently emerged as an excellent model for cultivated strawberry (Fragaria × ananassa) as well as other Rosaceae fruit crops due to its short seed-to-fruit cycle, diploidy, and sequenced genome. Deep sequencing and parallel analysis of RNA ends were used to identify F. vesca microRNAs (miRNAs) and their target genes, respectively. Thirty-eight novel and 31 known miRNAs were identified. Many known miRNAs targeted not only conserved mRNA targets but also developed new target genes in F. vesca. Significantly, two new clusters of miRNAs were found to collectively target 94 F-BOX (FBX) genes. One of the miRNAs in the new cluster is 22 nucleotides and triggers phased small interfering RNA production from six FBX genes, which amplifies the silencing to additional FBX genes. Comparative genomics revealed that the main novel miRNA cluster evolved from duplications of FBX genes. Finally, conserved trans-acting siRNA pathways were characterized and confirmed with distinct features. Our work identified novel miRNA-FBX networks in F. vesca and shed light on the evolution of miRNAs/phased small interfering RNA networks that regulate large gene families in higher plants. PMID:26143249

  20. Dark Matter Halos as Particle Colliders: Unified Solution to Small-Scale Structure Puzzles from Dwarfs to Clusters.

    PubMed

    Kaplinghat, Manoj; Tulin, Sean; Yu, Hai-Bo

    2016-01-29

    Astrophysical observations spanning dwarf galaxies to galaxy clusters indicate that dark matter (DM) halos are less dense in their central regions compared to expectations from collisionless DM N-body simulations. Using detailed fits to DM halos of galaxies and clusters, we show that self-interacting DM (SIDM) may provide a consistent solution to the DM deficit problem across all scales, even though individual systems exhibit a wide diversity in halo properties. Since the characteristic velocity of DM particles varies across these systems, we are able to measure the self-interaction cross section as a function of kinetic energy and thereby deduce the SIDM particle physics model parameters. Our results prefer a mildly velocity-dependent cross section, from σ/m≈2  cm^{2}/g on galaxy scales to σ/m≈0.1  cm^{2}/g on cluster scales, consistent with the upper limits from merging clusters. Our results dramatically improve the constraints on SIDM models and may allow the masses of both DM and dark mediator particles to be measured even if the dark sector is completely hidden from the standard model, which we illustrate for the dark photon model. PMID:26871320

  1. N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters.

    PubMed

    Howard, J Coleman; Tschumper, Gregory S

    2013-11-14

    We present an efficient method for reproducing CCSD(T) (i.e., the coupled-cluster method with single, double and perturbative connected triple excitations) optimized geometries and harmonic vibrational frequencies for molecular clusters with the N-body:Many-body QM:QM technique. In this work, all 1-body through N-body interactions are obtained from CCSD(T) computations, and the higher-order interactions are captured at the MP2 level. The linear expressions from the many-body expansion facilitate a straightforward evaluation of geometrical derivative properties (e.g., gradients and Hessians). For (H2O)n clusters (n = 3-7), optimized structures obtained with the 2-body:Many-body CCSD(T):MP2 method are virtually identical to CCSD(T) optimized geometries. Harmonic vibrational frequencies calculated with this 2-body:Many-body approach differ from CCSD(T) frequencies by at most a few cm(-1). These deviations can be systematically reduced by including more terms from the many-body expansion at the CCSD(T) level. Maximum deviations between CCSD(T) and 3-body:Many-body CCSD(T):MP2 frequencies are typically only a few tenths of a cm(-1) for the H2O clusters examined in this work. These results are obtained at a fraction of the wall time of the supermolecular CCSD(T) computation, and the approach is well-suited for parallelization on relatively modest computational hardware. PMID:24320260

  2. Influence of gate metal engineering on small-signal and noise behaviour of silicon nanowire MOSFET for low-noise amplifiers

    NASA Astrophysics Data System (ADS)

    Gupta, Neha; Chaujar, Rishu

    2016-08-01

    In this paper, we have investigated the small-signal behaviour and RF noise performance of gate electrode workfunction engineered (GEWE) silicon nanowire (SiNW) MOSFET, and the results so obtained are simultaneously compared with SiNW and conventional MOSFET at THz frequency range. This work examines reflection and transmission coefficients, noise conductance, minimum noise figure and cross-correlation factor. Results reveal significant reduction in input/output reflection coefficient and an increase in forward/reverse transmission coefficient owing to improved transconductance in GEWE-SiNW in comparison with conventional counterparts. It is also observed that minimum noise figure and noise conductance of GEWE-SiNW is reduced by 17.4 and 31.2 %, respectively, in comparison with SiNW, thus fortifying its potential application for low-noise amplifiers (LNAs) at radio frequencies. Moreover, the efficacy of gate metal workfunction engineering is also studied and the results validate that tuning of workfunction difference results further improvement in device small-signal behaviour and noise performance.

  3. UV-visible absorption of small gold clusters in neon: Au(n) (n = 1-5 and 7-9).

    PubMed

    Lecoultre, S; Rydlo, A; Félix, C; Buttet, J; Gilb, S; Harbich, W

    2011-02-21

    We present optical absorption spectra in the UV-visible range (1.5 eV < E < 6 eV) for mass selected neutral gold clusters Au(n) (n = 1-5 and 7-9) embedded in solid Ne at 7 K. The experimental spectra are compared with time-dependent density functional calculations. Electronic transitions are distributed over the whole energy range without any concentration of the oscillator strength in a small energy window, characteristic for the more s-like metals such as the alkalis or silver. Contrary to the case of silver and partly copper clusters, transitions issued from mainly d-type states are significantly involved in low energy transitions. The measured integrated cross section is smaller (<20%) than expected from a free-electron system, manifesting the strong screening of the s electrons due to the proximity of the s and d levels in gold. PMID:21341839

  4. Silicone metalization

    DOEpatents

    Maghribi, Mariam N.; Krulevitch, Peter; Hamilton, Julie

    2006-12-05

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  5. Silicone metalization

    DOEpatents

    Maghribi, Mariam N.; Krulevitch, Peter; Hamilton, Julie

    2008-12-09

    A system for providing metal features on silicone comprising providing a silicone layer on a matrix and providing a metal layer on the silicone layer. An electronic apparatus can be produced by the system. The electronic apparatus comprises a silicone body and metal features on the silicone body that provide an electronic device.

  6. Formation of silicon nanowire packed films from metallurgical-grade silicon powder using a two-step metal-assisted chemical etching method.

    PubMed

    Ouertani, Rachid; Hamdi, Abderrahmen; Amri, Chohdi; Khalifa, Marouan; Ezzaouia, Hatem

    2014-01-01

    In this work, we use a two-step metal-assisted chemical etching method to produce films of silicon nanowires shaped in micrograins from metallurgical-grade polycrystalline silicon powder. The first step is an electroless plating process where the powder was dipped for few minutes in an aqueous solution of silver nitrite and hydrofluoric acid to permit Ag plating of the Si micrograins. During the second step, corresponding to silicon dissolution, we add a small quantity of hydrogen peroxide to the plating solution and we leave the samples to be etched for three various duration (30, 60, and 90 min). We try elucidating the mechanisms leading to the formation of silver clusters and silicon nanowires obtained at the end of the silver plating step and the silver-assisted silicon dissolution step, respectively. Scanning electron microscopy (SEM) micrographs revealed that the processed Si micrograins were covered with densely packed films of self-organized silicon nanowires. Some of these nanowires stand vertically, and some others tilt to the silicon micrograin facets. The thickness of the nanowire films increases from 0.2 to 10 μm with increasing etching time. Based on SEM characterizations, laser scattering estimations, X-ray diffraction (XRD) patterns, and Raman spectroscopy, we present a correlative study dealing with the effect of the silver-assisted etching process on the morphological and structural properties of the processed silicon nanowire films. PMID:25349554

  7. Formation of silicon nanowire packed films from metallurgical-grade silicon powder using a two-step metal-assisted chemical etching method

    NASA Astrophysics Data System (ADS)

    Ouertani, Rachid; Hamdi, Abderrahmen; Amri, Chohdi; Khalifa, Marouan; Ezzaouia, Hatem

    2014-10-01

    In this work, we use a two-step metal-assisted chemical etching method to produce films of silicon nanowires shaped in micrograins from metallurgical-grade polycrystalline silicon powder. The first step is an electroless plating process where the powder was dipped for few minutes in an aqueous solution of silver nitrite and hydrofluoric acid to permit Ag plating of the Si micrograins. During the second step, corresponding to silicon dissolution, we add a small quantity of hydrogen peroxide to the plating solution and we leave the samples to be etched for three various duration (30, 60, and 90 min). We try elucidating the mechanisms leading to the formation of silver clusters and silicon nanowires obtained at the end of the silver plating step and the silver-assisted silicon dissolution step, respectively. Scanning electron microscopy (SEM) micrographs revealed that the processed Si micrograins were covered with densely packed films of self-organized silicon nanowires. Some of these nanowires stand vertically, and some others tilt to the silicon micrograin facets. The thickness of the nanowire films increases from 0.2 to 10 μm with increasing etching time. Based on SEM characterizations, laser scattering estimations, X-ray diffraction (XRD) patterns, and Raman spectroscopy, we present a correlative study dealing with the effect of the silver-assisted etching process on the morphological and structural properties of the processed silicon nanowire films.

  8. Formation of silicon nanowire packed films from metallurgical-grade silicon powder using a two-step metal-assisted chemical etching method

    PubMed Central

    2014-01-01

    In this work, we use a two-step metal-assisted chemical etching method to produce films of silicon nanowires shaped in micrograins from metallurgical-grade polycrystalline silicon powder. The first step is an electroless plating process where the powder was dipped for few minutes in an aqueous solution of silver nitrite and hydrofluoric acid to permit Ag plating of the Si micrograins. During the second step, corresponding to silicon dissolution, we add a small quantity of hydrogen peroxide to the plating solution and we leave the samples to be etched for three various duration (30, 60, and 90 min). We try elucidating the mechanisms leading to the formation of silver clusters and silicon nanowires obtained at the end of the silver plating step and the silver-assisted silicon dissolution step, respectively. Scanning electron microscopy (SEM) micrographs revealed that the processed Si micrograins were covered with densely packed films of self-organized silicon nanowires. Some of these nanowires stand vertically, and some others tilt to the silicon micrograin facets. The thickness of the nanowire films increases from 0.2 to 10 μm with increasing etching time. Based on SEM characterizations, laser scattering estimations, X-ray diffraction (XRD) patterns, and Raman spectroscopy, we present a correlative study dealing with the effect of the silver-assisted etching process on the morphological and structural properties of the processed silicon nanowire films. PMID:25349554

  9. Hydrogen bond network fluctuations in small (H2O)n clusters (n=8-12-24)

    NASA Astrophysics Data System (ADS)

    Masella, Michel; Flament, Jean-Pierre

    1999-09-01

    Molecular dynamic studies of three (H2O)n clusters (n=8-12-24) were performed using our recently developed many-body model TCPE [J. Chem. Phys. 107, 9105 (1997)] in the microcanonical ensemble. The trajectories were analyzed using a new structural local index derived from one of the many-body energetic term of TCPE. In the energy domain where the clusters are in a liquidlike state, a dynamical equilibrium is theoretically predicted to exist among molecules in the PHB1 and the PHB2 state (i.e., among molecules which one of their protons is involved in one hydrogen bond, the PHB1 state, and molecules which both of their protons are involved in two hydrogen bonds, the PHB2 state). The enthalpy and entropy changes corresponding to that equilibrium for the three clusters range from 0.75 to 1.10 kcal mol-1 and from -7 to -3.8 cal mol-1 K-1. Such an equilibrium between two species of hydrogen bonded molecules could be related to that experimentally observed in the case of liquid water at ambient conditions. In particular, the entropy changes corresponding to PHB2/PHB1 equilibrium in the case of the three clusters are very close to those experimentally reported for liquid water (about 6.6±0.5 cal mol-1 K-1), suggesting that the equilibrium observed in the case of liquid water could correspond to a PHB2/PHB1 equilibrium. The analysis of hydrogen bond networks in terms of PHBm states appears thus to be an encouraging way in characterising the dynamical properties of water systems.

  10. Carbonitriding of silicon using plasma focus device

    SciTech Connect

    Jabbar, S.; Khan, I. A.; Ahmad, R.; Zakaullah, M.; Pan, J. S.

    2009-03-15

    Carbonitride thin films have been deposited on silicon substrate by the irradiation of energetic nitrogen ions emanated from dense plasma focus device. The carbon ions are ablated by the irradiation of relativistic electrons from the insert material (graphite) placed at the anode tip. The x-ray diffraction analysis demonstrates that a polycrystalline thin film consisting of various compounds such as Si{sub 3}N{sub 4}, SiC, and C{sub 3}N{sub 4} is formed on the silicon (100) substrate. Crystallinity of different compounds decreases with the increase in angular positions (0 deg., 10 deg., and 20 deg. ). Raman spectroscopy shows the appearance of graphitic and disordered bands with silicon nitride and silicon carbide indicating the formation of carbonitride. Raman spectra also indicate that broadening of bands increases with the increase in focus deposition shots, leading to the amorphization of the thin film. The amorphization of the thin films depends on the ion energy flux as well as on the sample angular position. The scanning electron microscopy exhibits the damaging of the substrate surface at 0 deg. angular position. The microstructure shows the tubular shape for higher ion dose (40 focus shots). At 10 deg. angular position, a two phase phenomenon is observed with the ordered phase in the solid solution. A smooth and uniform surface morphology showing a small cluster is observed for the 20 deg. angular position.

  11. Micromachined silicon electrostatic chuck

    DOEpatents

    Anderson, Robert A.; Seager, Carleton H.

    1996-01-01

    An electrostatic chuck is faced with a patterned silicon plate 11, created y micromachining a silicon wafer, which is attached to a metallic base plate 13. Direct electrical contact between the chuck face 15 (patterned silicon plate's surface) and the silicon wafer 17 it is intended to hold is prevented by a pattern of flat-topped silicon dioxide islands 19 that protrude less than 5 micrometers from the otherwise flat surface of the chuck face 15. The islands 19 may be formed in any shape. Islands may be about 10 micrometers in diameter or width and spaced about 100 micrometers apart. One or more concentric rings formed around the periphery of the area between the chuck face 15 and wafer 17 contain a low-pressure helium thermal-contact gas used to assist heat removal during plasma etching of a silicon wafer held by the chuck. The islands 19 are tall enough and close enough together to prevent silicon-to-silicon electrical contact in the space between the islands, and the islands occupy only a small fraction of the total area of the chuck face 15, typically 0.5 to 5 percent. The pattern of the islands 19, together with at least one hole 12 bored through the silicon veneer into the base plate, will provide sufficient gas-flow space to allow the distribution of the helium thermal-contact gas.

  12. Micromachined silicon electrostatic chuck

    DOEpatents

    Anderson, R.A.; Seager, C.H.

    1996-12-10

    An electrostatic chuck is faced with a patterned silicon plate, created by micromachining a silicon wafer, which is attached to a metallic base plate. Direct electrical contact between the chuck face (patterned silicon plate`s surface) and the silicon wafer it is intended to hold is prevented by a pattern of flat-topped silicon dioxide islands that protrude less than 5 micrometers from the otherwise flat surface of the chuck face. The islands may be formed in any shape. Islands may be about 10 micrometers in diameter or width and spaced about 100 micrometers apart. One or more concentric rings formed around the periphery of the area between the chuck face and wafer contain a low-pressure helium thermal-contact gas used to assist heat removal during plasma etching of a silicon wafer held by the chuck. The islands are tall enough and close enough together to prevent silicon-to-silicon electrical contact in the space between the islands, and the islands occupy only a small fraction of the total area of the chuck face, typically 0.5 to 5 percent. The pattern of the islands, together with at least one hole bored through the silicon veneer into the base plate, will provide sufficient gas-flow space to allow the distribution of the helium thermal-contact gas. 6 figs.

  13. Phosphatidylinositol 4,5-Bisphosphate Clusters the Cell Adhesion Molecule CD44 and Assembles a Specific CD44-Ezrin Heterocomplex, as Revealed by Small Angle Neutron Scattering*

    PubMed Central

    Chen, Xiaodong; Khajeh, Jahan Ali; Ju, Jeong Ho; Gupta, Yogesh K.; Stanley, Christopher B.; Do, Changwoo; Heller, William T.; Aggarwal, Aneel K.; Callaway, David J. E.; Bu, Zimei

    2015-01-01

    The cell adhesion molecule CD44 regulates diverse cellular functions, including cell-cell and cell-matrix interaction, cell motility, migration, differentiation, and growth. In cells, CD44 co-localizes with the membrane-cytoskeleton adapter protein Ezrin that links the CD44 assembled receptor signaling complexes to the cytoskeletal actin network, which organizes the spatial and temporal localization of signaling events. Here we report that the cytoplasmic tail of CD44 (CD44ct) is largely disordered. Upon binding to the signaling lipid phosphatidylinositol 4,5-bisphosphate (PIP2), CD44ct clusters into aggregates. Further, contrary to the generally accepted model, CD44ct does not bind directly to the FERM domain of Ezrin or to the full-length Ezrin but only forms a complex with FERM or with the full-length Ezrin in the presence of PIP2. Using contrast variation small angle neutron scattering, we show that PIP2 mediates the assembly of a specific heterotetramer complex of CD44ct with Ezrin. This study reveals the role of PIP2 in clustering CD44 and in assembling multimeric CD44-Ezrin complexes. We hypothesize that polyvalent electrostatic interactions are responsible for the assembly of CD44 clusters and the multimeric PIP2-CD44-Ezrin complexes. PMID:25572402

  14. Analysis of copper-rich precipitates in silicon: chemical state,gettering, and impact on multicrystalline silicon solar cellmaterial

    SciTech Connect

    Buonassisi, Tonio; Marcus, Matthew A.; Istratov, Andrei A.; Heuer, Matthias; Ciszek, Theodore F.; Lai, Barry; Cai, Zhonghou; Weber,Eicke R.

    2004-11-08

    In this study, synchrotron-based x-ray absorption microspectroscopy (mu-XAS) is applied to identifying the chemical states of copper-rich clusters within a variety of silicon materials, including as-grown cast multicrystalline silicon solar cell material with high oxygen concentration and other silicon materials with varying degrees of oxygen concentration and copper contamination pathways. In all samples, copper silicide (Cu3Si) is the only phase of copper identified. It is noted from thermodynamic considerations that unlike certain metal species, copper tends to form a silicide and not an oxidized compound because of the strong silicon-oxygen bonding energy; consequently the likelihood of encountering an oxidized copper particle in silicon is small, in agreement with experimental data. In light of these results, the effectiveness of aluminum gettering for the removal of copper from bulk silicon is quantified via x-ray fluorescence microscopy (mu-XRF),and a segregation coefficient is determined from experimental data to beat least (1-2)'103. Additionally, mu-XAS data directly demonstrates that the segregation mechanism of Cu in Al is the higher solubility of Cu in the liquid phase. In light of these results, possible limitations for the complete removal of Cu from bulk mc-Si are discussed.

  15. CLASH: Extending galaxy strong lensing to small physical scales with distant sources highly magnified by galaxy cluster members

    SciTech Connect

    Grillo, C.; Christensen, L.; Gobat, R.; Balestra, I.; Nonino, M.; Biviano, A.; Mercurio, A.; Rosati, P.; Vanzella, E.; Graves, G.; Lemze, D.; Ford, H.; Bartelmann, M.; Benitez, N.; Bradley, L.; Coe, D.; Broadhurst, T.; Donahue, M.; and others

    2014-05-01

    We present a complex strong lensing system in which a double source is imaged five times by two early-type galaxies. We take advantage in this target of the extraordinary multi-band photometric data set obtained as part of the Cluster Lensing And Supernova survey with Hubble (CLASH) program, complemented by the spectroscopic measurements of the VLT/VIMOS and FORS2 follow-up campaign. We use a photometric redshift value of 3.7 for the source and confirm spectroscopically the membership of the two lenses to the galaxy cluster MACS J1206.2–0847 at redshift 0.44. We exploit the excellent angular resolution of the HST/ACS images to model the two lenses in terms of singular isothermal sphere profiles and derive robust effective velocity dispersion values of 97 ± 3 and 240 ± 6 km s{sup –1}. Interestingly, the total mass distribution of the cluster is also well characterized by using only the local information contained in this lensing system, which is located at a projected distance of more than 300 kpc from the cluster luminosity center. According to our best-fitting lensing and composite stellar population models, the source is magnified by a total factor of 50 and has a luminous mass of approximately (1.0 ± 0.5) × 10{sup 9} M {sub ☉} (assuming a Salpeter stellar initial mass function). By combining the total and luminous mass estimates of the two lenses, we measure luminous over total mass fractions projected within the effective radii of 0.51 ± 0.21 and 0.80 ± 0.32. Remarkably, with these lenses we can extend the analysis of the mass properties of lens early-type galaxies by factors that are approximately two and three times smaller than previously done with regard to, respectively, velocity dispersion and luminous mass. The comparison of the total and luminous quantities of our lenses with those of astrophysical objects with different physical scales, like massive early-type galaxies and dwarf spheroidals, reveals the potential of studies of this kind for

  16. Adsorption of carbon monoxide on small aluminum oxide clusters: Role of the local atomic environment and charge state on the oxidation of the CO molecule

    SciTech Connect

    Ornelas-Lizcano, J. C.; Guirado-López, R. A.

    2015-03-28

    We present extensive density functional theory (DFT) calculations dedicated to analyze the adsorption behavior of CO molecules on small Al{sub x}O{sub y}{sup ±} clusters. Following the experimental results of Johnson et al. [J. Phys. Chem. A 112, 4732 (2008)], we consider structures having the bulk composition Al{sub 2}O{sub 3}, as well as smaller Al{sub 2}O{sub 2} and Al{sub 2}O units. Our electron affinity and total energy calculations are consistent with aluminum oxide clusters having two-dimensional rhombus-like structures. In addition, interconversion energy barriers between two- and one-dimensional atomic arrays are of the order of 1 eV, thus clearly defining the preferred isomers. Single CO adsorption on our charged Al{sub x}O{sub y}{sup ±} clusters exhibits, in general, spontaneous oxygen transfer events leading to the production of CO{sub 2} in line with the experimental data. However, CO can also bind to both Al and O atoms of the clusters forming aluminum oxide complexes with a CO{sub 2} subunit. The vibrational spectra of Al{sub x}O{sub y} + CO{sub 2} provides well defined finger prints that may allow the identification of specific isomers. The Al{sub x}O{sub y}{sup +} clusters are more reactive than the anionic species and the final Al{sub 2}O{sup +} + CO reaction can result in the production of atomic Al and carbon dioxide as observed from experiments. We underline the crucial role played by the local atomic environment, charge density distribution, and spin-multiplicity on the oxidation behavior of CO molecules. Finally, we analyze the importance of coadsorption and finite temperature effects by performing DFT Born-Oppenheimer molecular dynamics. Our calculations show that CO oxidation on Al{sub x}O{sub y}{sup +} clusters can be also promoted by the binding of additional CO species at 300 K, revealing the existence of fragmentation processes in line with the ones experimentally inferred.

  17. Seismic activities of earthquake clusters and small repeating earthquakes in Japan before and after the 2011 off the Pacific coast of Tohoku earthquake

    NASA Astrophysics Data System (ADS)

    Igarashi, T.

    2011-12-01

    The 2011 off the Pacific coast of Tohoku earthquake (M9.0) had a great effect on seismic activities over vast areas. In this study, we investigated spatio-temporal changes of seismic activities of earthquake clusters and small repeating earthquakes before and after the main shock. We have already reported many small repeating earthquakes occur at the upper boundary of the subducting plates in Japan. From these sequences, we can estimate the space-time characteristics of the inter-plate slip. In the 21st century, the resultant slip-rates correspond to relative plate motion in the Ryukyu-arc. In contrast, the shallow part and the southern part of the northeastern Japan arc indicated slip deficits. There were few after-slips following the 2005 off Miyagi earthquake (M7.2), which located near the hypocenter of the 2011 main shock. On the other hand, slip deficits of the southern shallow part were slightly decreased by after-slips following the 2003 and 2008 M7 class earthquakes. We also identified quasi-static slips associated with foreshocks off Miyagi that started from February 2011. After the main shock, we detect many small repeating earthquakes in the aftershocks. The distributions suggest after-slips near the trench of the southeastern part as well as in the deep part of the source region estimated by GPS data analysis. However, some of them are burst-type repeating sequences which occurred only after the main shock. Many continual-type repeating sequences are distributed in the southern part of the source region, and it is difficult to estimate slip-rates in the northern part at present. This uneven distribution may have been caused because observed seismograms are distorted by the multiplicity of the waves to come from various locations, the seismic velocity changes at the propagation path or site, or changes of physical properties at the plate interface. Furthermore, we automatically extracted earthquake clusters by using the unified JMA hypocenter catalogue

  18. Is there any connection between the (Hyper) polarizabilities of the ground state structures of clusters and those of their low lying isomers? A case study of aluminum doped silicon clusters

    NASA Astrophysics Data System (ADS)

    Karamanis, P.; Marchal, R.; Carbonnierre, P.; Pouchan, C.

    2012-12-01

    The (hyper)polarizabilities of the global minima and of low lying isomers of ground doped aluminum clusters of the AlSin type (n=3-9) have been studied within the density functional framework. Our results show that the polarizabilities and first hyperpolarizabilities per atom of these doped Al doped clusters rabidly degrease with the cluster size. Also by tracing a significant number of stable low lying isomers we demonstrate that both the average values of the mean polarizabilities per atom and of the total fist hyperpolarizabilities of those species follow closely the evolution that is observed in the case of their ground state structures.

  19. Small-angle x-ray scattering studies of microvoids in amorphous-silicon-based semiconductors. Final subcontract report, 1 February 1991--31 January 1994

    SciTech Connect

    Williamson, D.L.; Jone, S.J.; Chen, Y.

    1994-07-01

    This report describes work performed to provide new details of the microstructure for the size scale from about 1 nm to 30 nm in high-quality hydrogenated amorphous-silicon and related alloys prepared by current state-of-the-art deposition methods as well as by new and emerging deposition technologies. The purpose of this work is to help determine the role of microvoids and other density fluctuations in controlling the opto-electronic and photovoltaic properties. The approach involved collaboration with several groups that supplied relevant systematic sets of samples and the associated opto-electronic/photovoltaic data to help address particular issues. The small-angle X-ray scattering (SAXS) technique, as developed during this project, was able to provide microstructural information with a high degree of sensitivity not available from other methods. It is particularly sensitive to microvoids or H-rich microdomains and to the presence of oriented microstructures. The latter is readily associated with columnar-type growth and can even be observed in premature stages not detectable by transmission electron microscopy. Flotation density measurements provided important complementary data. Systematic correlations demonstrated that material with more SAXS-detected microstructure has to-electronic and photovoltaic properties and increased degradation under light soaking. New results related to alloy randomness emerged from our ability to measure the difffuse scattering component of the SAXS.

  20. Density functional studies of small Au clusters adsorbed on α-FeOOH: Structural and electronic properties

    NASA Astrophysics Data System (ADS)

    Fortunato, Leandro F.; Zubieta, Carolina E.; Fuente, Silvia A.; Belelli, Patricia G.; Ferullo, Ricardo M.

    2016-11-01

    We report a density functional theory (DFT) investigation on the interaction of tiny Aun (n = 1-5) clusters with the bare and hydroxylated (110) surfaces of goethite (α-FeOOH). Both adsorption and atom-by-atom nucleation processes were modeled. The adsorption is shown to be strong on the bare surface and takes place preferentially through the interaction of Au atoms with unsaturated surface oxygen anions, accompanied with an electronic charge transfer from the metal to the support. Au3, Au4 and Au5 planar structures resulted to be particularly stable due to polarization effects; indeed, Coulombic repulsion between basal Au atoms and surface oxygen anions promotes the displacement of the electronic density toward terminal Au atoms producing a Au+δ(basal)/Au-δ(terminal) polarization. On the hydroxylated surface, Au clusters adsorb more weakly with respect to the bare surface, mainly through monocoordinated surface hydroxyl groups and tricoordinated oxygen ions. Concerning the nucleation mechanism, while on the hydroxylated surface the nucleation energy is governed by the spin of the interacting systems, on the bare surface polarization effects seems to play a predominant role.

  1. Microsecond Rearrangements of Hydrophobic Clusters in an Initially Collapsed Globule Prime Structure Formation during the Folding of a Small Protein.

    PubMed

    Goluguri, Rama Reddy; Udgaonkar, Jayant B

    2016-07-31

    Determining how polypeptide chain collapse initiates structure formation during protein folding is a long standing goal. It has been challenging to characterize experimentally the dynamics of the polypeptide chain, which lead to the formation of a compact kinetic molten globule (MG) in about a millisecond. In this study, the sub-millisecond events that occur early during the folding of monellin from the guanidine hydrochloride-unfolded state have been characterized using multiple fluorescence and fluorescence resonance energy transfer probes. The kinetic MG is shown to form in a noncooperative manner from the unfolded (U) state as a result of at least three different processes happening during the first millisecond of folding. Initial chain compaction completes within the first 37μs, and further compaction occurs only after structure formation commences at a few milliseconds of folding. The transient nonnative and native-like hydrophobic clusters with side chains of certain residues buried form during the initial chain collapse and the nonnative clusters quickly disassemble. Subsequently, partial chain desolvation occurs, leading to the formation of a kinetic MG. The initial chain compaction and subsequent chain rearrangement appear to be barrierless processes. The two structural rearrangements within the collapsed globule appear to prime the protein for the actual folding transition. PMID:27370109

  2. Wafer Replacement Cluster Tool (Presentation);

    SciTech Connect

    Branz, H. M.

    2008-04-01

    This presentation on wafer replacement cluster tool discusses: (1) Platform for advanced R and D toward SAI 2015 cost goal--crystal silicon PV at area costs closer to amorphous Si PV, it's 15% efficiency, inexpensive substrate, and moderate temperature processing (<800 C); (2) Why silicon?--industrial and knowledge base, abundant and environmentally benign, market acceptance, and good efficiency; and (3) Why replace wafers?--expensive, high embedded energy content, and uses 50-100 times more silicon than needed.

  3. Atomic-scale disproportionation in amorphous silicon monoxide.

    PubMed

    Hirata, Akihiko; Kohara, Shinji; Asada, Toshihiro; Arao, Masazumi; Yogi, Chihiro; Imai, Hideto; Tan, Yongwen; Fujita, Takeshi; Chen, Mingwei

    2016-01-01

    Solid silicon monoxide is an amorphous material which has been commercialized for many functional applications. However, the amorphous structure of silicon monoxide is a long-standing question because of the uncommon valence state of silicon in the oxide. It has been deduced that amorphous silicon monoxide undergoes an unusual disproportionation by forming silicon- and silicon-dioxide-like regions. Nevertheless, the direct experimental observation is still missing. Here we report the amorphous structure characterized by angstrom-beam electron diffraction, supplemented by synchrotron X-ray scattering and computer simulations. In addition to the theoretically predicted amorphous silicon and silicon-dioxide clusters, suboxide-type tetrahedral coordinates are detected by angstrom-beam electron diffraction at silicon/silicon-dioxide interfaces, which provides compelling experimental evidence on the atomic-scale disproportionation of amorphous silicon monoxide. Eventually we develop a heterostructure model of the disproportionated silicon monoxide which well explains the distinctive structure and properties of the amorphous material. PMID:27172815

  4. Atomic-scale disproportionation in amorphous silicon monoxide

    PubMed Central

    Hirata, Akihiko; Kohara, Shinji; Asada, Toshihiro; Arao, Masazumi; Yogi, Chihiro; Imai, Hideto; Tan, Yongwen; Fujita, Takeshi; Chen, Mingwei

    2016-01-01

    Solid silicon monoxide is an amorphous material which has been commercialized for many functional applications. However, the amorphous structure of silicon monoxide is a long-standing question because of the uncommon valence state of silicon in the oxide. It has been deduced that amorphous silicon monoxide undergoes an unusual disproportionation by forming silicon- and silicon-dioxide-like regions. Nevertheless, the direct experimental observation is still missing. Here we report the amorphous structure characterized by angstrom-beam electron diffraction, supplemented by synchrotron X-ray scattering and computer simulations. In addition to the theoretically predicted amorphous silicon and silicon-dioxide clusters, suboxide-type tetrahedral coordinates are detected by angstrom-beam electron diffraction at silicon/silicon-dioxide interfaces, which provides compelling experimental evidence on the atomic-scale disproportionation of amorphous silicon monoxide. Eventually we develop a heterostructure model of the disproportionated silicon monoxide which well explains the distinctive structure and properties of the amorphous material. PMID:27172815

  5. Atomic-scale disproportionation in amorphous silicon monoxide

    NASA Astrophysics Data System (ADS)

    Hirata, Akihiko; Kohara, Shinji; Asada, Toshihiro; Arao, Masazumi; Yogi, Chihiro; Imai, Hideto; Tan, Yongwen; Fujita, Takeshi; Chen, Mingwei

    2016-05-01

    Solid silicon monoxide is an amorphous material which has been commercialized for many functional applications. However, the amorphous structure of silicon monoxide is a long-standing question because of the uncommon valence state of silicon in the oxide. It has been deduced that amorphous silicon monoxide undergoes an unusual disproportionation by forming silicon- and silicon-dioxide-like regions. Nevertheless, the direct experimental observation is still missing. Here we report the amorphous structure characterized by angstrom-beam electron diffraction, supplemented by synchrotron X-ray scattering and computer simulations. In addition to the theoretically predicted amorphous silicon and silicon-dioxide clusters, suboxide-type tetrahedral coordinates are detected by angstrom-beam electron diffraction at silicon/silicon-dioxide interfaces, which provides compelling experimental evidence on the atomic-scale disproportionation of amorphous silicon monoxide. Eventually we develop a heterostructure model of the disproportionated silicon monoxide which well explains the distinctive structure and properties of the amorphous material.

  6. The Oncogenic Small Tumor Antigen of Merkel Cell Polyomavirus Is an Iron-Sulfur Cluster Protein That Enhances Viral DNA Replication

    PubMed Central

    Tsang, Sabrina H.; Wang, Ranran; Nakamaru-Ogiso, Eiko; Knight, Simon A. B.; Buck, Christopher B.

    2015-01-01

    ABSTRACT Merkel cell polyomavirus (MCPyV) plays an important role in Merkel cell carcinoma (MCC). MCPyV small T (sT) antigen has emerged as the key oncogenic driver in MCC carcinogenesis. It has also been shown to promote MCPyV LT-mediated replication by stabilizing LT. The importance of MCPyV sT led us to investigate sT functions and to identify potential ways to target this protein. We discovered that MCPyV sT purified from bacteria contains iron-sulfur (Fe/S) clusters. Electron paramagnetic resonance analysis showed that MCPyV sT coordinates a [2Fe-2S] and a [4Fe-4S] cluster. We also observed phenotypic conservation of Fe/S coordination in the sTs of other polyomaviruses. Since Fe/S clusters are critical cofactors in many nucleic acid processing enzymes involved in DNA unwinding and polymerization, our results suggested the hypothesis that MCPyV sT might be directly involved in viral replication. Indeed, we demonstrated that MCPyV sT enhances LT-mediated replication in a manner that is independent of its previously reported ability to stabilize LT. MCPyV sT translocates to nuclear foci containing actively replicating viral DNA, supporting a direct role for sT in promoting viral replication. Mutations of Fe/S cluster-coordinating cysteines in MCPyV sT abolish its ability to stimulate viral replication. Moreover, treatment with cidofovir, a potent antiviral agent, robustly inhibits the sT-mediated enhancement of MCPyV replication but has little effect on the basal viral replication driven by LT alone. This finding further indicates that MCPyV sT plays a direct role in stimulating viral DNA replication and introduces cidofovir as a possible drug for controlling MCPyV infection. IMPORTANCE MCPyV is associated with a highly aggressive form of skin cancer in humans. Epidemiological surveys for MCPyV seropositivity and sequencing analyses of healthy human skin suggest that MCPyV may represent a common component of the human skin microbial flora. However, much of the

  7. Surface-site reactivity in small-molecule adsorption: A theoretical study of thiol binding on multi-coordinated gold clusters

    PubMed Central

    Ting, Elvis C M; Popa, Tatiana

    2016-01-01

    Summary Background: The adsorption of organic molecules on metal surfaces has a broad array of applications, from device engineering to medical diagnosis. The most extensively investigated class of metal–molecule complexes is the adsorption of thiols on gold. Results: In the present manuscript, we investigate the dependence of methylthiol adsorption structures and energies on the degree of unsaturation at the metal binding site. We designed an Au20 cluster with a broad range of metal site coordination numbers, from 3 to 9, and examined the binding conditions of methylthiol at the various sites. Conclusion: We found that despite the small molecular size, the dispersive interactions of the backbone are a determining factor in the molecular affinity for various sites. Kink sites were preferred binding locations due to the availability of multiple surface atoms for dispersive interactions with the methyl groups, whereas tip sites experienced low affinity, despite having low coordination numbers. PMID:26925352

  8. Electronic Structure Studies of Silicon Carbide Cationic Nanoclusters

    NASA Astrophysics Data System (ADS)

    Pradhan, Prachi

    2005-03-01

    As a continuation of our studies on the high stabilities and associated electronic structure properties of Si8C2 to Si14C2 and Si20Cn (n=3-6) clusters,^1 we report here detailed ab initio electronic and geometric structure studies of small SimCn^+ (1< m, n < 4) cationic clusters. The theoretical formalism used is the local density approximation (LDA) to density functional theory (DFT) and the Gaussian03 suite of programs^2 with an all electron 6-311++G** basis set has been used. Complete geometry optimizations of different possible structures have been carried out. The stability of the clusters varies with the ratio of the number of silicon to carbon atoms in the cluster. In contrast to the neutral clusters,^3 cationic clusters appear to prefer more open structures. Results will be presented for binding energies, relative energies, fragmentation energies, vibrational frequencies, and adiabatic ionization potentials^3 for the optimized clusters. Detailed comparisons with published data in the literature will also be presented. * Work supported, in part, by the Welch Foundation, Houston, Texas (Grant No. Y-1525) ^1M. N. Huda and A. K. Ray, Phys. Rev. A (R) 69, 011201 (2004); Eur. Phys. J. D 31, 63 (2004). ^2 Gaussian03, Revision A.1, M. J. Frisch et al., Gaussian Inc., Pittsburgh, PA , 2003. ^3 P. Pradhan and A. K. Ray, J. Mol. Structure (Theochem), in press.

  9. Electrochemical properties of small clusters of metal atoms and their role in the surface-enhanced Raman scattering

    SciTech Connect

    Plieth, W.J.

    1981-06-01

    Starting with equations for the shift of the reversible redox potential of small metal particles with size, the electrochemical properties of these particles are discussed. Approximate equations are given for the relationship between the particle size and the surface charge, the potential of zero charge, the surface potential, work function and quantities related to this function. The influence of these properties on redox reactions, electrosorption and chemi-sorption are discussed. The results are used to explain experimental observation in connection with the surface enhanced Raman effect.

  10. Effect of small additions of silicon, iron, and aluminum on the room-temperature tensile properties of high-purity uranium

    SciTech Connect

    Ludwig, R.L.

    1983-11-14

    Eleven binary and ternary alloys of uranium and very low concentrations of iron, silicon, and aluminum were prepared and tested for room-temperature tensile properties after various heat treatments. A yield strength approximately double that of high-purity derby uranium was obtained from a U-400 ppM Si-200 ppM Fe alloy after beta solution treatment and alpha aging. Higher silicon plus iron alloy contents resulted in increased yield strength, but showed an unacceptable loss of ductility.

  11. Frequency Domain Detection with Nearest Neighbor Clustering to Detect Dynamically Triggered Remote Small Earthquakes within the Footprint of the EarthScope USArray Transportable Array

    NASA Astrophysics Data System (ADS)

    Kilb, D. L.; Linville, L. M.; Pankow, K. L.

    2014-12-01

    To better understand earthquake source processes involved in dynamically triggering remote aftershocks, we design and test an automated algorithm to detect far-field aftershocks from two large earthquakes. Our goal is to create a method that is tractable for large datasets, ensures robust catalogs, and delivers lower magnitude of completeness than current catalogs. We use data recorded by the EarthScope's USArray Transportable Array (TA), which has a uniform 70km grid spacing and large spatial coverage. We test 3-hours of data following the 12 September 2007 Sumatra M8.5 earthquake and the 07 November 2012 M7.4 Guatemala earthquake, when the TA network was on the west-coast and east-coast of the contiguous US, respectively. This allows exploration of a broad range of tectonic environments and regions of both small tectonic earthquakes (2007 data) and significant extraction sector activity, such as mine blasts (2012 data). The main steps in our data processing include: (1) A frequency domain detection algorithm to identify signals above the noise floor in the 4-12 Hz range to create a detection catalog. (2) Iteratively implementing a nearest-neighbor technique to remove detection outliers from the catalog. (3) Partitioning the detections into high density clusters. (4) Building an earthquake catalog where, for each cluster, we assume the station location that first recorded the seismic energy is a good proxy for the location of the local earthquake and this signal's arrival time is a good proxy for the time of the earthquake. Our results identify 7 and 9 events in the 2007 and 2012 data, respectively, which is a significant increase over the 3 and 2 earthquakes listed in the ANF catalog during the same time periods. This method is ideal for identifying the signature of small earthquakes within the wavetrain of large remote mainshocks recorded by the TA network.

  12. Theoretical Insight into Sc2O@C84: Interplay between Small Cluster and Large Carbon Cage.

    PubMed

    Guo, Yi-Jun; Zhao, Xiang; Zhao, Pei; Yang, Tao

    2015-10-15

    Very recently, a series of endohedral fullerenes Sc2O@C2n (n = 35-47) were facilely produced. However, only two of them have been further characterized so far. Theoretically, we studied another discandium oxide endohedral fullerene without any characterizations, Sc2O@C84, which is the second most-abundant species in terms of relative heights of all mass spectrum peaks. Two thermodynamically stable isomers with isolated pentagon rule-obeying cages were found, namely, Sc2O@C2v(51575)-C84 and Sc2O@C1(51580)-C84. This is the first case that an endohedral fullerene containing the C2v(51575)-C84 cage acts as the lowest-energy isomer, and it is the first report of a clusterfullerene containing the C1(51580)-C84 cage. The endohedral Sc2O cluster can keep its ideal structure after encapsulation, while both C84 cages have deformed dramatically. Orbital analysis suggests that nucleophilic and oxidization reactions of both isomers should take place on the cage, while regioselectivity of Sc2O@C2v(51575)-C84 and Sc2O@C1(51580)-C84 is different due to their different characteristics of the highest occupied orbital distribution. Two-dimensional electron localization function and Laplacian of electron density maps unambiguously indicate strong electrostatic interactions exist between one scandium atom and the oxygen one. Meanwhile, overlaps of occupied metal atom orbitals and the cage ones along with Mayer bond order analysis identify that covalent interactions between a scandium atom and each C84 cage cannot be neglected. At last, (13)C NMR, UV-vis-NIR, and IR spectra of both Sc2O@C84 isomers were simulated theoretically. Because of their structural difference, all spectra between two isomers are significantly divergent. Consequently, these spectra are helpful to distinguish Sc2O@C2v(51575)-C84 and Sc2O@C1(51580)-C84 in further experimental characterizations. PMID:26390279

  13. Crystalline silicon growth in nickel/a-silicon bilayer

    SciTech Connect

    Mohiddon, Md Ahamad; Naidu, K. Lakshun; Dalba, G.; Rocca, F.; Krishna, M. Ghanashyam

    2013-02-05

    The effect of substrate temperature on amorphous Silicon crystallization, mediated by metal impurity is reported. Bilayers of Ni(200nm)/Si(400nm) are deposited on fused silica substrate by electron beam evaporator at 200 and 500 Degree-Sign C. Raman mapping shows that, 2 to 5 micron size crystalline silicon clusters are distributed over the entire surface of the sample. X-ray diffraction and X-ray absorption spectroscopy studies demonstrate silicon crystallizes over the metal silicide seeds and grow with the annealing temperature.

  14. Thermal Diffusion Dynamic Behavior of Two-Dimensional Ag-SMALL Clusters on Ag(1 1 1) Surface

    NASA Astrophysics Data System (ADS)

    Zakirur-Rehman; Hayat, Sardar Sikandar

    2015-07-01

    In this paper, the thermal diffusion behavior of small two-dimensional Ag-islands on Ag(1 1 1) surface has been explored using molecular dynamics (MD) simulations. The approach is based on semi-empirical potentials. The key microscopic processes responsible for the diffusion of Ag1-5 adislands on Ag(1 1 1) surface are identified. The hopping and zigzag concerted motion along with rotation are observed for Ag one-atom to three-atom islands while single-atom and multi-atom processes are revealed for Ag four-atom and five-atom islands, during the diffusion on Ag(1 1 1) surface. The same increasing/decreasing trend in the diffusion coefficient and effective energy barrier is observed in both the self learning kinetic Monte Carlo (SLKMC) and MD calculations, for the temperature range of 300-700 K. An increase in the value of effective energy barrier is noticed with corresponding increase in the number of atoms in Ag-adislands. A reasonable linear fit is observed for the diffusion coefficient for studied temperatures (300, 500 and 700 K). For the observed diffusion mechanisms, our findings are in good agreement with ab initio density-functional theory (DFT) calculations for Al/Al(1 1 1) while the energy barrier values are in same range as the experimental values for Cu/Ag(1 1 1) and the theoretical values using ab initio DFT supplemented with embedded-atom method for Ag/Ag(1 1 1).

  15. A cluster of many small holes with negative imaginary surface impedances may generate a negative refraction index

    NASA Astrophysics Data System (ADS)

    Alsaedi, Ahmed; Ahmad, Bashir; Challa, Durga Prasad; Kirane, Mokhtar; Sini, Mourad

    2016-09-01

    We deal with the scattering of an acoustic medium modeled by an index of refraction $n$ varying in a bounded region $\\Omega$ of $\\mathbb{R}^3$ and equal to unity outside $\\Omega$. This region is perforated with an extremely large number of small holes $D_m$'s of maximum radius $a$, $a<<1$, modeled by surface impedance functions. Precisely, we are in the regime described by the number of holes of the order $M:=O(a^{\\beta-2})$, the minimum distance between the holes is $d\\sim a^t$ and the surface impedance functions of the form $\\lambda_m \\sim \\lambda_{m,0} a^{-\\beta}$ with $\\beta >0$ and $\\lambda_{m,0}$ being constants and eventually complex numbers. Under some natural conditions on the parameters $\\beta, t$ and $\\lambda_{m,0}$, we characterize the equivalent medium generating, approximately, the same scattered waves as the original perforated acoustic medium. We give an explicit error estimate between the scattered waves generated by the perforated medium and the equivalent one respectively, as $a \\rightarrow 0$. As applications of these results, we discuss the following findings: 1. If we choose negative valued imaginary surface impedance functions, attached to each surface of the holes, then the equivalent medium behaves as a passive acoustic medium only if it is an acoustic metamaterial with index of refraction $\\tilde{n}(x)=-n(x),\\; x \\in \\Omega$ and $\\tilde{n}(x)=1,\\; x \\in \\mathbb{R}^3\\setminus{\\overline{\\Omega}}$. This means that, with this process, we can switch the sign of the index of the refraction from positive to negative values. 2. We can choose the surface impedance functions attached to each surface of the holes so that the equivalent index of refraction $\\tilde{n}$ is $\\tilde{n}(x)=1,\\; x \\in \\mathbb{R}^3$. This means that the region $\\Omega$ modeled by the original index of refraction $n$ is approximately cloaked.

  16. The Conserved Lys-95 Charged Residue Cluster Is Critical for the Homodimerization and Enzyme Activity of Human Ribonucleotide Reductase Small Subunit M2*

    PubMed Central

    Chen, Xinhuan; Xu, Zhijian; Zhang, Lingna; Liu, Hongchuan; Liu, Xia; Lou, Meng; Zhu, Lijun; Huang, Bingding; Yang, Cai-Guang; Zhu, Weiliang; Shao, Jimin

    2014-01-01

    Ribonucleotide reductase (RR) catalyzes the reduction of ribonucleotides to deoxyribonucleotides for DNA synthesis. Human RR small subunit M2 exists in a homodimer form. However, the importance of the dimer form to the enzyme and the related mechanism remain unclear. In this study, we tried to identify the interfacial residues that may mediate the assembly of M2 homodimer by computational alanine scanning based on the x-ray crystal structure. Co-immunoprecipitation, size exclusion chromatography, and RR activity assays showed that the K95E mutation in M2 resulted in dimer disassembly and enzyme activity inhibition. In comparison, the charge-exchanging double mutation of K95E and E98K recovered the dimerization and activity. Structural comparisons suggested that a conserved cluster of charged residues, including Lys-95, Glu-98, Glu-105, and Glu-174, at the interface may function as an ionic lock for M2 homodimer. Although the measurements of the radical and iron contents showed that the monomer (the K95E mutant) was capable of generating the diiron and tyrosyl radical cofactor, co-immunoprecipitation and competitive enzyme inhibition assays indicated that the disassembly of M2 dimer reduced its interaction with the large subunit M1. In addition, the immunofluorescent and fusion protein-fluorescent imaging analyses showed that the dissociation of M2 dimer altered its subcellular localization. Finally, the transfection of the wild-type M2 but not the K95E mutant rescued the G1/S phase cell cycle arrest and cell growth inhibition caused by the siRNA knockdown of M2. Thus, the conserved Lys-95 charged residue cluster is critical for human RR M2 homodimerization, which is indispensable to constitute an active holoenzyme and function in cells. PMID:24253041

  17. Metamaterials: A New Ba0.6 Sr0.4 TiO3 -Silicon Hybrid Metamaterial Device in Terahertz Regime (Small 19/2016).

    PubMed

    Wu, Liang; Du, Ting; Xu, Ningning; Ding, Chunfeng; Li, Hui; Sheng, Quan; Liu, Ming; Yao, Jianquan; Wang, Zhiyong; Lou, Xiaojie; Zhang, Weili

    2016-05-01

    A giant terahertz modulation based on a Ba0.6 Sr0.4 TiO3 -silicon hybrid metamaterial is reported by L. Wu, W. Zhang, and co-workers on page 2610. The proposed nanoscale Ba0.6 Sr0.4 TiO3 (BST) hybrid metamaterial, delivering a transmission contrast of up to ≈79% due to electrically enabled carrier transport between the ferroelectric thin film and silicon substrate, is promising in developing high-performance real world photonic devices for terahertz technology. PMID:27167323

  18. Investigation of metal and metal oxide clusters small enough to constitute the critical size for gas phase nucleation in combustion processes. Final report, 1 October 1975-30 June 1979

    SciTech Connect

    Stein, G.D.

    1980-11-01

    Over the course of this contract a variety of techniques have been employed to study the properties of small atomic and molecular clusters formed in the gas phase via homogeneous nucleation. The clustering occurs either in an adiabatic expansion of a condensable species (e.g. argon, krypton, xenon, or sulfur hexafluoride) in an inert carrier gas (e.g. helium), or as a mixing process using a hot condensable (e.g. lead, silver, copper, indium or bismuth) and a cold carrier gas (e.g. argon, helium, carbon dioxide or sulfur hexafluoride). A continuous development several types of cluster sources has been carried out and includes free jets, very small hypersonic laval nozzles, and a series of metal ovens with carrier gas mixing. Any one, of these sources, constitutes the first stage of a differentially pumped, molecular beam system which the produces a continuous beam of clusters. The denisty in the beam is so low that it is collisionless and thus the clusters do not interact with each other or with any other foreign molecule or surface. The study of these isolated clusters is carried out primarily using high energy electron beams (40 to 75 KeV). The resulting diffraction patterns are obtained either on film or through use of a single channel, scintillation, pulse counting system employing synchronous detection.

  19. Single crystalline mesoporous silicon nanowires

    SciTech Connect

    Hochbaum, Allon; Dargas, Daniel; Hwang, Yun Jeong; Yang, Peidong

    2009-08-18

    Herein we demonstrate a novel electroless etching synthesis of monolithic, single-crystalline, mesoporous silicon nanowire arrays with a high surface area and luminescent properties consistent with conventional porous silicon materials. The photoluminescence of these nanowires suggest they are composed of crystalline silicon with small enough dimensions such that these arrays may be useful as photocatalytic substrates or active components of nanoscale optoelectronic devices. A better understanding of this electroless route to mesoporous silicon could lead to facile and general syntheses of different narrow bandgap semiconductor nanostructures for various applications.

  20. Characterization of silicon-carbon clusters by infrared laser spectroscopy: the nu 3(sigma u) band of linear Si2C3

    NASA Technical Reports Server (NTRS)

    Van Orden, A.; Giesen, T. F.; Provencal, R. A.; Hwang, H. J.; Saykally, R. J.

    1994-01-01

    The nu 3(sigma u) fundamental vibration of 1 sigma g+ Si2C3 has been observed using a laser vaporization-supersonic cluster beam-diode laser spectrometer. Forty rovibrational transitions were measured in the range of 1965.8 to 1970.9 cm-1 with a rotational temperature of 10-15 K. A least-squares fit of these transitions yielded the following molecular constants: nu 3(sigma u)=1968.188 31(18) cm-1, B"=0.031 575 1(60) cm-1, and B'=0.031 437 4(57) cm-1. These results are in excellent agreement with recent Fourier transform infrared (FTIR) measurements of Si2C3 trapped in a solid Ar matrix [J. Chem. Phys. 100, 181(1994)] and with ab initio calculations [J. Chem. Phys. 100, 175 (1994)] which suggest cumulenic-like bonding for Si2C3, analogous to the isovalent C5 carbon cluster.

  1. Silicone containing solid propellant

    NASA Technical Reports Server (NTRS)

    Ramohalli, K. N. R. (Inventor)

    1980-01-01

    The addition of a small amount, for example 1% by weight, of a liquid silicone oil to a metal containing solid rocket propellant provides a significant reduction in heat transfer to the inert nozzle walls. Metal oxide slag collection and blockage of the nozzle are eliminated and the burning rate is increased by about 5% to 10% thus improving ballistic performance.

  2. Burkholderia pseudomallei Type III Secretion System Cluster 3 ATPase BsaS, a Chemotherapeutic Target for Small-Molecule ATPase Inhibitors

    PubMed Central

    Gong, Lan; Lai, Shu-Chin; Treerat, Puthayalai; Prescott, Mark; Adler, Ben

    2015-01-01

    Melioidosis is an infectious disease of high mortality for humans and other animal species; it is prevalent in tropical regions worldwide. The pathogenesis of melioidosis depends on the ability of its causative agent, the Gram-negative bacterium Burkholderia pseudomallei, to enter and survive in host cells. B. pseudomallei can escape from the phagosome into the cytosol of phagocytic cells where it replicates and acquires actin-mediated motility, avoiding killing by the autophagy-dependent process, LC3 (microtubule-associated protein light chain 3)-associated phagocytosis (LAP). The type III secretion system cluster 3 (TTSS3) facilitates bacterial escape from phagosomes, although the mechanism has not been fully elucidated. Given the recent identification of small-molecule inhibitors of the TTSS ATPase, we sought to determine the potential of the predicted TTSS3 ATPase, encoded by bsaS, as a target for chemotherapeutic treatment of infection. A B. pseudomallei bsaS deletion mutant was generated and used as a control against which to assess the effect of inhibitor treatment. Infection of RAW 264.7 cells with wild-type bacteria and subsequent treatment with the ATPase inhibitor compound 939 resulted in reduced intracellular bacterial survival, reduced escape from phagosomes, and increased colocalization with both LC3 and the lysosomal marker LAMP1 (lysosome-associated membrane protein 1). These changes were similar to those observed for infection of RAW 264.7 cells with the bsaS deletion mutant. We propose that treatment with the ATPase inhibitor compound 939 decreased intracellular bacterial survival through a reduced ability of bacteria to escape from phagosomes and increased killing via LAP. Therefore, small-molecule inhibitors of the TTSS3 ATPase have potential as therapeutic treatments against melioidosis. PMID:25605762

  3. Burkholderia pseudomallei type III secretion system cluster 3 ATPase BsaS, a chemotherapeutic target for small-molecule ATPase inhibitors.

    PubMed

    Gong, Lan; Lai, Shu-Chin; Treerat, Puthayalai; Prescott, Mark; Adler, Ben; Boyce, John D; Devenish, Rodney J

    2015-04-01

    Melioidosis is an infectious disease of high mortality for humans and other animal species; it is prevalent in tropical regions worldwide. The pathogenesis of melioidosis depends on the ability of its causative agent, the Gram-negative bacterium Burkholderia pseudomallei, to enter and survive in host cells. B. pseudomallei can escape from the phagosome into the cytosol of phagocytic cells where it replicates and acquires actin-mediated motility, avoiding killing by the autophagy-dependent process, LC3 (microtubule-associated protein light chain 3)-associated phagocytosis (LAP). The type III secretion system cluster 3 (TTSS3) facilitates bacterial escape from phagosomes, although the mechanism has not been fully elucidated. Given the recent identification of small-molecule inhibitors of the TTSS ATPase, we sought to determine the potential of the predicted TTSS3 ATPase, encoded by bsaS, as a target for chemotherapeutic treatment of infection. A B. pseudomallei bsaS deletion mutant was generated and used as a control against which to assess the effect of inhibitor treatment. Infection of RAW 264.7 cells with wild-type bacteria and subsequent treatment with the ATPase inhibitor compound 939 resulted in reduced intracellular bacterial survival, reduced escape from phagosomes, and increased colocalization with both LC3 and the lysosomal marker LAMP1 (lysosome-associated membrane protein 1). These changes were similar to those observed for infection of RAW 264.7 cells with the bsaS deletion mutant. We propose that treatment with the ATPase inhibitor compound 939 decreased intracellular bacterial survival through a reduced ability of bacteria to escape from phagosomes and increased killing via LAP. Therefore, small-molecule inhibitors of the TTSS3 ATPase have potential as therapeutic treatments against melioidosis. PMID:25605762

  4. EINSTEIN Cluster Alignments Revisited

    NASA Astrophysics Data System (ADS)

    Chambers, S. W.; Melott, A. L.; Miller, C. J.

    2000-12-01

    We have examined whether the major axes of rich galaxy clusters tend to point (in projection) toward their nearest neighboring cluster. We used the data of Ulmer, McMillan and Kowalski, who used x-ray morphology to define position angles. Our cluster samples, with well measured redshifts and updated positions, were taken from the MX Northern Abell Cluster Survey. The usual Kolmogorov-Smirnov test shows no significant alignment signal for nonrandom angles for all separations less than 100 Mpc/h. Refining the null hypothesis, however, with the Wilcoxon rank-sum test, reveals a high confidence signal for alignment. This confidence is highest when we restrict our sample to small nearest neighbor separations. We conclude that we have identified a more powerful tool for testing cluster-cluster alignments. Moreover, there is a strong signal in the data for alignment, consistent with a picture of hierarchical cluster formation in which matter falls into clusters along large scale filamentary structures.

  5. Stellar evolution in blue populous clusters of the Small Magellanic Cloud and the problems of envelope semiconvection and convective core overshooting

    NASA Technical Reports Server (NTRS)

    Stothers, Richard B.; Chin, Chao-Wen

    1992-01-01

    New theoretical evolutionary sequences of models for stars with low metallicities, appropriate to the Small Magellanic Cloud, are derived with both standard Cox-Stewart opacities and the new Rogers-Iglesias opacities. Only those sequences with little or no convective core overshooting are found to be capable of reproducing the two most critical observations: the maximum effective temperature displayed by the hot evolved stars and the difference between the average bolometric magnitudes of the hot and cool evolved stars. An upper limit to the ratio of the mean overshoot distance beyond the classical Schwarzschild core boundary to the local pressure scale height is set at 0.2. It is inferred from the frequency of cool supergiants in NGC 330 that the Ledoux criterion, rather than the Schwarzschild criterion, for convection and semiconvection in the envelopes of massive stars is strongly favored. Residuals from the fitting for NGC 330 suggest the possibility of fast interior rotation in the stars of this cluster. NGC 330 and NGC 458 have ages of about 3 x 10 exp 7 and about 1 x 10 exp 8 yr, respectively.

  6. Biodistribution and tumour localisation of 131I SWA11 recognising the cluster w4 antigen in patients with small cell lung cancer.

    PubMed

    Ledermann, J A; Marston, N J; Stahel, R A; Waibel, R; Buscombe, J R; Ell, P J

    1993-07-01

    The biodistribution of radiolabelled SWA11, a mouse monoclonal antibody recognising the cluster w4 group antigen associated with small cell lung cancer (SCLC) was studied in patients with SCLC. Five patients were injected intravenously with approximately 5 mCi of 131I conjugated to 1 mg of SWA11. The half-life of the radiolabel in blood was short but there was a prolonged second phase of clearance with a half-life of about 40 h. Tumour was detected by gamma camera imaging two patients. However, most of the whole body radioactivity was located in the bone marrow. At least 35% of the radioactivity in blood 18 h after injection was bound to circulating granulocytes and this probably accounted for the unusual biodistribution of the radiolabel in man. This study shows that the biodistribution of radiolabelled SWA11 in man differs from human tumour xenograft models and that the antibody in unsuitable for targeting therapy to SCLC in man. PMID:8391302

  7. Mutation of the RDR1 gene caused genome-wide changes in gene expression, regional variation in small RNA clusters and localized alteration in DNA methylation in rice

    PubMed Central

    2014-01-01

    Background Endogenous small (sm) RNAs (primarily si- and miRNAs) are important trans/cis-acting regulators involved in diverse cellular functions. In plants, the RNA-dependent RNA polymerases (RDRs) are essential for smRNA biogenesis. It has been established that RDR2 is involved in the 24 nt siRNA-dependent RNA-directed DNA methylation (RdDM) pathway. Recent studies have suggested that RDR1 is involved in a second RdDM pathway that relies mostly on 21 nt smRNAs and functions to silence a subset of genomic loci that are usually refractory to the normal RdDM pathway in Arabidopsis. Whether and to what extent the homologs of RDR1 may have similar functions in other plants remained unknown. Results We characterized a loss-of-function mutant (Osrdr1) of the OsRDR1 gene in rice (Oryza sativa L.) derived from a retrotransposon Tos17 insertion. Microarray analysis identified 1,175 differentially expressed genes (5.2% of all expressed genes in the shoot-tip tissue of rice) between Osrdr1 and WT, of which 896 and 279 genes were up- and down-regulated, respectively, in Osrdr1. smRNA sequencing revealed regional alterations in smRNA clusters across the rice genome. Some of the regions with altered smRNA clusters were associated with changes in DNA methylation. In addition, altered expression of several miRNAs was detected in Osrdr1, and at least some of which were associated with altered expression of predicted miRNA target genes. Despite these changes, no phenotypic difference was identified in Osrdr1 relative to WT under normal condition; however, ephemeral phenotypic fluctuations occurred under some abiotic stress conditions. Conclusions Our results showed that OsRDR1 plays a role in regulating a substantial number of endogenous genes with diverse functions in rice through smRNA-mediated pathways involving DNA methylation, and which participates in abiotic stress response. PMID:24980094

  8. Atomic scale investigation of silicon nanowires and nanoclusters

    PubMed Central

    2011-01-01

    In this study, we have performed nanoscale characterization of Si-clusters and Si-nanowires with a laser-assisted tomographic atom probe. Intrinsic and p-type silicon nanowires (SiNWs) are elaborated by chemical vapor deposition method using gold as catalyst, silane as silicon precursor, and diborane as dopant reactant. The concentration and distribution of impurity (gold) and dopant (boron) in SiNW are investigated and discussed. Silicon nanoclusters are produced by thermal annealing of silicon-rich silicon oxide and silica multilayers. In this process, atom probe tomography (APT) provides accurate information on the silicon nanoparticles and the chemistry of the nanolayers. PMID:21711788

  9. Reactive accelerated cluster erosion (RACE) for micromachining

    NASA Astrophysics Data System (ADS)

    Gspann, J.

    1997-02-01

    Accelerated ionized cluster beams are used for micromachining of bulk diamond, CVD diamond films, single-crystalline silicon, or Pyrex glass, among others. Beams of clusters of CO2 or of SF6 with about 1000 molecules per unit charge are accelerated to up to 120 KeV kinetic energy for mask projective surface bombardment. Patterning is achieved via physical as well as chemical surface erosion: reactive accelerated cluster erosion (RACE). Very smooth eroded surfaces result for bulk natural diamond, silicon, metals and glass. Polycrystalline, strongly faceted CVD diamond films are effectively planarized. Submicrometer structures with adjustable wall inclination can be generated. Surface melting seems to govern the cluster impact induced nanomodifications.

  10. Thick silicon growth techniques

    NASA Technical Reports Server (NTRS)

    Bates, H. E.; Mlavsky, A. I.; Jewett, D. N.

    1973-01-01

    Hall mobility measurements on a number of single crystal silicon ribbons grown from graphite dies have shown some ribbons to have mobilities consistent with their resistivities. The behavior of other ribbons appears to be explained by the introduction of impurities of the opposite sign. Growth of a small single crystal silicon ribbon has been achieved from a beryllia dia. Residual internal stresses of the order of 7 to 18,000 psi have been determined to exist in some silicon ribbon, particularly those grown at rates in excess of 1 in./min. Growth experiments have continued toward definition of a configuration and parameters to provide a reasonable yield of single crystal ribbons. High vacuum outgassing of graphite dies and evacuation and backfilling of growth chambers have provided significant improvements in surface quality of ribbons grown from graphite dies.

  11. Microgravity silicon zoning investigation

    NASA Technical Reports Server (NTRS)

    Kern, E. L.; Gill, G. L., Jr.

    1985-01-01

    The flow instabilities in floating zones of silicon were investigated and methods for investigation of these instabilities in microgravity were defined. Three principal tasks were involved: (1) characterization of the float zone in small diameter rods; (2) investigation of melt flow instabilities in circular melts in silicon disks; and (3) the development of a prototype of an apparatus that could be used in near term space experiments to investigate flow instabilities in a molten zone. It is shown that in a resistance heated zoner with 4 to 7 mm diameter silicon rods that the critical Marangoni number is about 1480 compared to a predicted value of 14 indicative that viable space experiments might be performed. The prototype float zone apparatus is built and specifications are prepared for a flight zoner should a decision be reached to proceed with a space flight experimental investigation.

  12. Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study

    NASA Astrophysics Data System (ADS)

    Lee, Yongjin; Lee, Sangheon; Hwang, Gyeong S.

    2011-03-01

    We examine the effects of vacancy defects on thermal conductivity in bulk crystalline silicon (c-Si) using nonequilibrium molecular dynamics simulations. While most vacancies are thought to remain in the form of clusters in bulk c-Si, recent theoretical studies have predicted that small vacancy clusters energetically prefer to be fourfold coordinated by nullifying dangling bonds. Hence, in this work, we consider three different-sized fourfold vacancy clusters, tetra- (V4), hexa- (V6), and dodeca-vacancy (V12), with particular interest in studying how phonon transport is affected by vacancy concentration and cluster size in association with fourfold coordination-induced lattice distortions. Our simulations show that thermal conductivity (κ) rapidly drops with vacancy concentration (nv) with an inverse power-law relation (κ∝nv-α, with α ≈ 0.7-1.1 depending on cluster size); the presence of 1.5% vacancies leads to a 95% reduction in κ as compared to the defect free c-Si. When nv is low (<1%), the reduction of κ with nv appears to be a function of cluster size, and the size effect becomes unimportant as nv increases above 1%. We discuss the correlation between phone scattering and cluster size, based on the relative rates of phonon-vacancy scattering associated with defect-induced strain fields. We also estimate the dependence of phonon mean free path on vacancy concentration and cluster size.

  13. A preparation approach of exploring cluster ion implantation: from ultra-thin carbon film to graphene

    PubMed Central

    2014-01-01

    Based on the extensive application of 2 × 1.7MV Tandetron accelerator, a low-energy cluster chamber has been built to explore for synthesizing graphene. Raman spectrum and atomic force microscopy (AFM) show that an amorphous carbon film in nanometer was deposited on the silicon by C4 cluster implantation. And we replaced the substrate with Ni/SiO2/Si and measured the thickness of Ni film by Rutherford backscattering spectrometry (RBS). Combined with suitable anneal conditions, these samples implanted by various small carbon clusters were made to grow graphene. Results from Raman spectrum reveal that few-layer graphene were obtained and discuss whether IG/I2D can contribute to explain the relationship between the number of graphene layers and cluster implantation dosage. PMID:24910570

  14. Silicon Technologies Adjust to RF Applications

    NASA Technical Reports Server (NTRS)

    Reinecke Taub, Susan; Alterovitz, Samuel A.

    1994-01-01

    Silicon (Si), although not traditionally the material of choice for RF and microwave applications, has become a serious challenger to other semiconductor technologies for high-frequency applications. Fine-line electron- beam and photolithographic techniques are now capable of fabricating silicon gate sizes as small as 0.1 micron while commonly-available high-resistivity silicon wafers support low-loss microwave transmission lines. These advances, coupled with the recent development of silicon-germanium (SiGe), arm silicon integrated circuits (ICs) with the speed required for increasingly higher-frequency applications.

  15. Intermediate Bandgap Solar Cells From Nanostructured Silicon

    SciTech Connect

    Black, Marcie

    2014-10-30

    This project aimed to demonstrate increased electronic coupling in silicon nanostructures relative to bulk silicon for the purpose of making high efficiency intermediate bandgap solar cells using silicon. To this end, we formed nanowires with controlled crystallographic orientation, small diameter, <111> sidewall faceting, and passivated surfaces to modify the electronic band structure in silicon by breaking down the symmetry of the crystal lattice. We grew and tested these silicon nanowires with <110>-growth axes, which is an orientation that should produce the coupling enhancement.

  16. Stability of a deposited liquid cluster

    SciTech Connect

    Kashtanov, P. V.; Hippler, R.; Smirnov, B. M.; Bhattacharyya, S. R.

    2010-03-15

    The fragmentation of silver liquid clusters deposited onto a silicon surface is observed after heating the clusters to 1073 K and subsequent annealing with the exposition time 3 min. This contradicts macroscopic models of a liquid drop deposited on a surface if we use critical parameters of bulk silver. Some versions are analyzed that are based on cluster properties and may explain the phenomenon of cluster fragmentation. An experiment is suggested for clarifying the nature of the cluster fragmentation phenomenon and cluster critical phenomena.

  17. FORMATION AND PROPERTIES OF ASTROPHYSICAL CARBONACEOUS DUST. I. AB-INITIO CALCULATIONS OF THE CONFIGURATION AND BINDING ENERGIES OF SMALL CARBON CLUSTERS

    SciTech Connect

    Mauney, Christopher; Lazzati, Davide; Buongiorno Nardelli, Marco

    2015-02-10

    The binding energies of n < 100 carbon clusters are calculated using the ab initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined using density functional theory. The resulting energies are used to compute the work of cluster formation and the nucleation rate in a saturated, hydrogen-poor carbon gas. Compared to classical calculations that adopt the capillary approximation, we find that nucleation of carbon clusters is enhanced at low temperatures and depressed at high temperatures. This difference is ascribed to the different behavior of the critical cluster size. We find that the critical cluster size is at n = 27 or n = 8 for a broad range of temperatures and saturations, instead of being a smooth function of such parameters. The results of our calculations can be used to follow carbonaceous cluster/grain formation, stability, and growth in hydrogen-poor environments, such as the inner layers of core-collapse supernovae and supernova remnants.

  18. Formation and Properties of Astrophysical Carbonaceous Dust. I. Ab-initio Calculations of the Configuration and Binding Energies of Small Carbon Clusters

    NASA Astrophysics Data System (ADS)

    Mauney, Christopher; Buongiorno Nardelli, Marco; Lazzati, Davide

    2015-02-01

    The binding energies of n < 100 carbon clusters are calculated using the ab initio density functional theory code Quantum Espresso. Carbon cluster geometries are determined using several levels of classical techniques and further refined using density functional theory. The resulting energies are used to compute the work of cluster formation and the nucleation rate in a saturated, hydrogen-poor carbon gas. Compared to classical calculations that adopt the capillary approximation, we find that nucleation of carbon clusters is enhanced at low temperatures and depressed at high temperatures. This difference is ascribed to the different behavior of the critical cluster size. We find that the critical cluster size is at n = 27 or n = 8 for a broad range of temperatures and saturations, instead of being a smooth function of such parameters. The results of our calculations can be used to follow carbonaceous cluster/grain formation, stability, and growth in hydrogen-poor environments, such as the inner layers of core-collapse supernovae and supernova remnants.

  19. Theoretical study of the structure, energetics, and dynamics of silicon and carbon systems using tight-binding approaches

    SciTech Connect

    Xu, Chunhui.

    1991-10-25

    Semiempirical interatomic potentials are developed for silicon and carbon by modeling the total energy of the system using tight-binding approaches. The parameters of the models were obtained by fitting to results from accurate first-principles Local Density Functional calculations. Applications to the computation of phonons as a function of volume for diamond-structured silicon and carbon and the thermal expansions for silicon and diamond yields results which agree well with experiment. The physical origin of the negative thermal expansion observed in silicon is explained. A tight-binding total energy model is generated capable of describing carbon systems with a variety of atomic coordinations and topologies. The model reproduces the total energy versus volume curves of various carbon polytypes as well as phonons and elastic constants of diamond and graphite. The model has also been used in the molecular-dynamics simulation of the properties of carbon clusters. The calculated ground-state geometries of small clusters (C{sub 2}--C{sub 10}) correlates well with results from accurate quantum chemical calculations, and the structural trend of clusters from C{sub 2} to C{sub 60} are investigated. 67 refs., 19 figs.

  20. The Clustering of Young Stellar Cluster Populations in Nearby Galaxies

    NASA Astrophysics Data System (ADS)

    Grasha, Kathryn; Calzetti, Daniela

    2016-01-01

    We present measurements of clustering among star clusters for several galaxies drawn from the Legacy ExtraGalactic UV Survey (LEGUS), in order to establish whether the clustering strength depends on properties of the cluster population. We use the two point autocorrelation function to study clustering as a function of spatial scale, age, concentration index (CI), and mass. We separate the clusters into different classes, defined by their (a)symmetry and number of peaks, comparing the trends of the autocorrelation functions between all the cluster classes. For one galaxy, NGC 628, we find that younger star clusters are more strongly clustered over small spatial scales and that the clustering disappears rapidly for ages as young as 40 Myr. We present here a similar analysis for the other galaxies. We also measure the power-law slope and amplitude of the autocorrelation functions and discuss the results.

  1. Alternative designs for nanocrystalline silicon solar cells

    NASA Astrophysics Data System (ADS)

    Madhavan, Atul

    Nanocrystalline silicon is an attractive material for solar cells. It has very small grains, about 20 nm, and yet its electronic properties are very similar to those of crystalline silicon. The material exhibits smaller mobilities than crystalline Silicon, but the minority carrier lifetimes are reasonable. It is known that the properties of the material depend critically upon deposition parameters, in particular, the degree of grain boundary passivation achieved during growth and grain size. Previous work has shown that as the material grows, the grains tend to agglomerate into a cluster, and the development of this cluster leads to poorer electronic properties. The traditional method for overcoming such clustering has been to change the hydrogen to silane dilution ratio as the material grows, keeping the material near its crystalline to amorphous transition zone. However, this method is dependent upon the precise growth chemistry and is not suitable for mass production. In this project, we develop a new device design, a superlattice comprising alternating layers of amorphous and nanocrystalline silicon, which allows one to precisely control the agglomeration of grains without having to resort to hydrogen profiling techniques. We study structural properties such as grain size and the degree of crystallnity, and electronic properties such as carrier diffusion lengths and defect densities. We show that an appropriate design of the superlattice allows one to minimize defect densities and maximize carrier diffusion lengths. We also study how to reduce series resistance in solar cells, and show that an appropriate combination of superlattice and contacts can lead to devices with high fill factors and good solar cell efficiencies. We also report on a new discovery, namely that the optical absorption itself depends critically upon grain size. Larger grain sizes, up to 50 nm, lead to increased optical absorption, a totally unexpected and very useful discovery for devices

  2. Mini-clusters

    NASA Technical Reports Server (NTRS)

    Chinellato, J. A.; Dobrigkeit, C.; Bellandifilho, J.; Lattes, C. M. G.; Menon, M. J.; Navia, C. E.; Pamilaju, A.; Sawayanagi, K.; Shibuya, E. H.; Turtelli, A., Jr.

    1985-01-01

    Experimental results of mini-clusters observed in Chacaltaya emulsion chamber no.19 are summarized. The study was made on 54 single core shower upper and 91 shower clusters of E(gamma) 10 TeV from 30 families which are visible energy greater than 80 TeV and penetrate through both upper and lower detectors of the two-story chamber. The association of hadrons in mini-cluster is made clear from their penetrative nature and microscopic observation of shower continuation in lower chamber. Small P sub t (gamma) of hadrons in mini-clusters remained in puzzle.

  3. Modeling Clustered Data with Very Few Clusters.

    PubMed

    McNeish, Daniel; Stapleton, Laura M

    2016-01-01

    Small-sample inference with clustered data has received increased attention recently in the methodological literature, with several simulation studies being presented on the small-sample behavior of many methods. However, nearly all previous studies focus on a single class of methods (e.g., only multilevel models, only corrections to sandwich estimators), and the differential performance of various methods that can be implemented to accommodate clustered data with very few clusters is largely unknown, potentially due to the rigid disciplinary preferences. Furthermore, a majority of these studies focus on scenarios with 15 or more clusters and feature unrealistically simple data-generation models with very few predictors. This article, motivated by an applied educational psychology cluster randomized trial, presents a simulation study that simultaneously addresses the extreme small sample and differential performance (estimation bias, Type I error rates, and relative power) of 12 methods to account for clustered data with a model that features a more realistic number of predictors. The motivating data are then modeled with each method, and results are compared. Results show that generalized estimating equations perform poorly; the choice of Bayesian prior distributions affects performance; and fixed effect models perform quite well. Limitations and implications for applications are also discussed. PMID:27269278

  4. VEGAS-SSS. A VST early-type galaxy survey: analysis of small stellar systems. Testing the methodology on the globular cluster system in NGC 3115

    NASA Astrophysics Data System (ADS)

    Cantiello, Michele; Capaccioli, Massimo; Napolitano, Nicola; Grado, Aniello; Limatola, Luca; Paolillo, Maurizio; Iodice, Enrica; Romanowsky, Aaron J.; Forbes, Duncan A.; Raimondo, Gabriella; Spavone, Marilena; La Barbera, Francesco; Puzia, Thomas H.; Schipani, Pietro

    2015-03-01

    We present a study of globular clusters (GCs) and other small stellar systems (SSSs) in the field of NGC 3115, observed as part of the ongoing wide-field imaging survey VEGAS, carried out with the 2.6 m VST telescope. We used deep g and i observations of NGC 3115, a well-studied lenticular galaxy that is covered excellently well in the scientific literature. This is fundamental to test the methodologies, verify the results, and probe the capabilities of the VEGAS-SSS. Leveraging the large field of view of the VST allowed us to accurately study the distribution and properties of SSSs as a function of galactocentric distance, well beyond ~20 galaxy effective radii, in a way that is rarely possible. Our analysis of colors, magnitudes, and sizes of SSS candidates confirms the results from existing studies, some of which were carried out with 8-10 m class telescopes, and further extends them to previously unreached galactocentric distances with similar accuracy. In particular, we find a color bimodality for the GC population and a de Vaucouleurs r1/4 profile for the surface density of GCs similar to the galaxy light profile. The radial color gradient of blue and red GCs previously found, for instance, by the SLUGGS survey with Subaru and Keck data, is further extended out to the largest galactocentric radii inspected, ~65 kpc. In addition, the surface density profiles of blue and red GCs taken separately are well approximated by a r1/4 density profile, with the fraction of blue GCs being slightly larger at larger radii. We do not find hints of a trend for the red GC subpopulation and for the GC turnover magnitude to vary with radius, but we observe a ~0.2 mag difference in the turnover magnitude of the blue and red GC subpopulations. Finally, from inspecting SSS sizes and colors, we obtain a list of ultracompact dwarf galaxies and GC candidates suitable for future spectroscopic follow-up. In conclusion, our study shows i) the reliability of the methodologies developed

  5. A Cluster of Four Homologous Small RNAs Modulates C1 Metabolism and the Pyruvate Dehydrogenase Complex in Rhodobacter sphaeroides under Various Stress Conditions

    PubMed Central

    Billenkamp, Fabian; Peng, Tao; Berghoff, Bork A.

    2015-01-01

    ABSTRACT In bacteria, regulatory RNAs play an important role in the regulation and balancing of many cellular processes and stress responses. Among these regulatory RNAs, trans-encoded small RNAs (sRNAs) are of particular interest since one sRNA can lead to the regulation of multiple target mRNAs. In the purple bacterium Rhodobacter sphaeroides, several sRNAs are induced by oxidative stress. In this study, we focused on the functional characterization of four homologous sRNAs that are cotranscribed with the gene for the conserved hypothetical protein RSP_6037, a genetic arrangement described for only a few sRNAs until now. Each of the four sRNAs is characterized by two stem-loops that carry CCUCCUCCC motifs in their loops. They are induced under oxidative stress, as well as by various other stress conditions, and were therefore renamed here sRNAs CcsR1 to CcsR4 (CcsR1–4) for conserved CCUCCUCCC motif stress-induced RNAs 1 to 4. Increased CcsR1–4 expression decreases the expression of genes involved in C1 metabolism or encoding components of the pyruvate dehydrogenase complex either directly by binding to their target mRNAs or indirectly. One of the CcsR1–4 target mRNAs encodes the transcriptional regulator FlhR, an activator of glutathione-dependent methanol/formaldehyde metabolism. Downregulation of this glutathione-dependent pathway increases the pool of glutathione, which helps to counteract oxidative stress. The FlhR-dependent downregulation of the pyruvate dehydrogenase complex reduces a primary target of reactive oxygen species and reduces aerobic electron transport, a main source of reactive oxygen species. Our findings reveal a previously unknown strategy used by bacteria to counteract oxidative stress. IMPORTANCE Phototrophic organisms have to cope with photo-oxidative stress due to the function of chlorophylls as photosensitizers for the formation of singlet oxygen. Our study assigns an important role in photo-oxidative stress resistance to a

  6. Microstructure of amorphous-silicon-based solar cell materials by small-angle x-ray scattering. Annual technical report, April 6, 1995--April 5, 1996

    SciTech Connect

    Williamson, D.L.

    1996-08-01

    The objective of this project is to provide detailed microstructural information on the amorphous silicon based thin film materials under development for improved multijunction solar cells. Correlation of microstructure with opto-electrical properties and device performance is an integral part of the research. During this second phase of our three-year program we have obtained information on the microstructure of materials relevant to the Low-, Mid-, and High-bandgap Teams and the results are appropriately divided into these three types of material as presented below. The experimental methods, data analysis, and interpretation procedures are the same as those described in detail in the phase-one report and in the review paper published last year.

  7. Synthesis and characterization of silicon carbonitride films by plasma enhanced chemical vapor deposition (PECVD) using bis(dimethylamino)dimethylsilane (BDMADMS), as membrane for a small molecule gas separation

    NASA Astrophysics Data System (ADS)

    Kafrouni, W.; Rouessac, V.; Julbe, A.; Durand, J.

    2010-12-01

    Silicon carbonitride thin films have been deposited by plasma enhanced chemical vapor deposition (PECVD) from bis(dimethylamino)dimethylsilane (BDMADMS) as a function of X = (BDMADMS/(BDMADMS + NH 3)) between 0.1 and 1, and plasma power P (W) between 100 and 400 W. The microstructure of obtained materials has been studied by SEM, FTIR, EDS, ellipsometrie, and contact angle of water measurements. The structure of the materials is strongly depended on plasma parameters; we can pass from a material rich in carbon to a material rich in nitrogen. Single gas permeation tests have been carried out and we have obtained a helium permeance of about 10 -7 mol m -2 s -1 Pa -1 and ideal selectivity of helium over nitrogen of about 20.

  8. Silicon nitride/silicon carbide composite powders

    DOEpatents

    Dunmead, Stephen D.; Weimer, Alan W.; Carroll, Daniel F.; Eisman, Glenn A.; Cochran, Gene A.; Susnitzky, David W.; Beaman, Donald R.; Nilsen, Kevin J.

    1996-06-11

    Prepare silicon nitride-silicon carbide composite powders by carbothermal reduction of crystalline silica powder, carbon powder and, optionally, crystalline silicon nitride powder. The crystalline silicon carbide portion of the composite powders has a mean number diameter less than about 700 nanometers and contains nitrogen. The composite powders may be used to prepare sintered ceramic bodies and self-reinforced silicon nitride ceramic bodies.

  9. Micromachined silicon electrostatic chuck

    SciTech Connect

    Anderson, R.A.; Seager, C.H.

    1994-12-31

    In the field of microelectronics, and in particular the fabrication of microelectronics during plasma etching processes, electrostatic chucks have been used to hold silicon wafers during the plasma etching process. Current electrostatic chucks that operate by the {open_quotes}Johnson-Rahbek Effect{close_quotes} consist of a metallic base plate that is typically coated with a thick layer of slightly conductive dielectric material. A silicon wafer of approximately the same size as the chuck is placed on top of the chuck and a potential difference of several hundred volts is applied between the silicon and the base plate of the electrostatic chuck. This causes an electrostatic attraction proportional to the square of the electric field in the gap between the silicon wafer and the chuck face. When the chuck is used in a plasma filled chamber the electric potential of the wafer tends to be fixed by the effective potential of the plasma. The purpose of the dielectric layer on the chuck is to prevent the silicon wafer from coming into direct electrical contact with the metallic part of the chuck and shorting out the potential difference. On the other hand, a small amount of conductivity appears to be desirable in the dielectric coating so that much of its free surface between points of contact with the silicon wafer is maintained near the potential of the metallic base plate; otherwise, a much larger potential difference would be needed to produce a sufficiently large electric field in the vacuum gap between the wafer and chuck. Typically, the face of the chuck has a pattern of grooves in which about 10 torr pressure of helium gas is maintained. This gas provides cooling (thermal contact) between the wafer and the chuck. A pressure of 10 torr is equivalent to about 0.2 psi.

  10. Cryostable lightweight frit bonded silicon mirror

    NASA Astrophysics Data System (ADS)

    Anthony, F.; McCarter, D.; Tangedahl, M.; Content, D.

    The excellent polishability, low density and relatively high stiffness of silicon make it an attractive candidate for optical applications that require superior performance. Assembly of silicon details by means of glass frit bonding permits significant light weighting thus enhancing the benefit of silicon mirrors. To demonstrate the performance potential, a small lightweight glass frit bonded silicon mirror was fabricated and tested for cryoability. The test mirror was 12.5cm in diameter with a 60cm spherical radius and a maximum thickness, at the perimeter, of 2.5cm. A machined silicon core was used to stiffen the two face sheets of the silicon sandwich. These three elements were assembled, by glass frit bonding, to form the substrate that was polished. The experimental evaluation in a liquid nitrogen cryostat, demonstrated cryostability performance significantly better than required by the mirror specification. Key WordsCryostable, Lightweight, Silicon, Frit Bond, Spherical, Mirror

  11. A possible "biosphere" of silicon utilizing coacervates in the Precambrian

    NASA Astrophysics Data System (ADS)

    Chakraborty, D.; Das, S.

    2012-12-01

    Silicon utilizing coacervates formed in the laboratory under suitable conditions from some chemicals which are commonly present in GMCs are categorized under silicon utilizing microorganisms as they contain ~2.5% silicon (dry weight) and are probably originate spontaneously in cosmos. As these coacervates have some properties of living cells they are considered by some workers as the precursors of the living cells. One can observe these coacervates by light microscopy as blue coloured round coacervates which are usually arranged in small clusters or in short chains. Under electron microscope two distinct type of coacervates may be differentiated - one variety is larger (2.0-3.0 μm) spherical bodies with central darker areas and many irregular white spots present throughout their bodies; the other variety is smaller (200 - 500 nm) and arranged singly or in small clumps. There is no distinct organelle in any one of them.These coacervates have morphological correlation with non-cultivable spherical clusters found in the stratosphere, and the unknown spheroidal bodies in microfossils (~ 3,200 Ma to >3,700 Ma) of Pilbara (Euro Basalt, Panorama Formation, Dresser Formation), Australia; Barberton (Fig Tree Groups, Kromberg Formation, Hoogenoeg Formation), Africa; Isua, Greenland. They were found free from ribosome, nucleic acids including transfer RNA and any modern genetic apparatus. Thus their morphology closely resemble the morphology of these coacervates. It is important to note that only the cells of the 1-eon group were definitely modern with eukaryotic characteristics as evidenced by their fossil study in Australia. All these facts precisely indicate possibility of the coacervates as the principal "living" bodies on Earth surface in the Precambrian (6/7th part of the geological time frame of the Earth) and in the Hadean (first 600 million years), and thus these were possibly the last common ancestor (LCA) of all living creatures on the Earth.

  12. CLUSTER CHEMISTRY

    SciTech Connect

    Muetterties, Earl L.

    1980-05-01

    Metal cluster chemistry is one of the most rapidly developing areas of inorganic and organometallic chemistry. Prior to 1960 only a few metal clusters were well characterized. However, shortly after the early development of boron cluster chemistry, the field of metal cluster chemistry began to grow at a very rapid rate and a structural and a qualitative theoretical understanding of clusters came quickly. Analyzed here is the chemistry and the general significance of clusters with particular emphasis on the cluster research within my group. The importance of coordinately unsaturated, very reactive metal clusters is the major subject of discussion.

  13. Direct observation of defect-mediated cluster nucleation

    NASA Astrophysics Data System (ADS)

    Kaiser, U.; Muller, D. A.; Grazul, J. L.; Chuvilin, A.; Kawasaki, M.

    2002-10-01

    Ion implantation is widely used to introduce electrically or optically active dopant atoms into semiconductor devices. At high concentrations, the dopants can cluster and ultimately form deactivating precipitates, but deliberate nanocrystal formation offers an approach to self-assembled device fabrication. However, there is very little understanding of the early stages of how these precipitates nucleate and grow, in no small part because it requires imaging an inhomogenous distribution of defects and dopant atoms buried inside the host material. Here we demonstrate this, and address the long-standing question of whether the cluster nucleation is defect-mediated or spontaneous. Atomic-resolution illustrations are given for the chemically dissimilar cases of erbium and germanium implanted into silicon carbide. Whereas interstitial loops act as nucleation sites in both cases, the evolution of nanocrystals is strikingly different: Erbium is found to gather in lines, planes and finally three-dimensional precipitates, whereas germanium favours compact, three-dimensional structures.

  14. Direct observation of defect-mediated cluster nucleation.

    PubMed

    Kaiser, U; Muller, D A; Grazul, J L; Chuvilin, A; Kawasaki, M

    2002-10-01

    Ion implantation is widely used to introduce electrically or optically active dopant atoms into semiconductor devices. At high concentrations, the dopants can cluster and ultimately form deactivating precipitates, but deliberate nanocrystal formation offers an approach to self-assembled device fabrication. However, there is very little understanding of the early stages of how these precipitates nucleate and grow, in no small part because it requires imaging an inhomogenous distribution of defects and dopant atoms buried inside the host material. Here we demonstrate this, and address the long-standing question of whether the cluster nucleation is defect-mediated or spontaneous. Atomic-resolution illustrations are given for the chemically dissimilar cases of erbium and germanium implanted into silicon carbide. Whereas interstitial loops act as nucleation sites in both cases, the evolution of nanocrystals is strikingly different: Erbium is found to gather in lines, planes and finally three-dimensional precipitates, whereas germanium favours compact, three-dimensional structures. PMID:12618823

  15. MicroRNA-106b-25 cluster targets β-TRCP2, increases the expression of Snail and enhances cell migration and invasion in H1299 (non small cell lung cancer) cells

    SciTech Connect

    Savita, Udainiya; Karunagaran, Devarajan

    2013-05-17

    Highlights: •miR-106b-25 cluster directly targets the 3′UTR of the β-TRCP2 transcript. •β-TRCP2 mRNA was lower in H1299 cells stably expressing miR-106b-25 cluster. •miR-106b-25 cluster increased the expression of Snail. •miR-106b-25 cluster promoted the migration, colony formation and invasion. •miR-106b-25 cluster enhanced endothelial tube formation. -- Abstract: Lung cancer causes high mortality without a declining trend and non small cell lung cancer represents 85% of all pulmonary carcinomas. MicroRNAs (miRNAs) serve as fine regulators of proliferation, migration, invasion/metastasis and angiogenesis of normal and cancer cells. Using TargetScan6.2, we predicted that the ubiquitin ligase, β-TRCP2, could be a target for two of the constituent miRNAs of the miR-106b-25 cluster (miR-106b and miR-93). We generated a stable clone of miR-106b-25 cluster (CL) or the empty vector (EV) in H1299 (non small cell lung cancer) cells. The expression of β-TRCP2 mRNA was significantly lower in CL than that in EV cells. Transient expression of miR-93 but not antimiR-93 decreased the expression of β-TRCP2 mRNA in H1299 cells. β-TRCP2-3′UTR reporter assay revealed that its activity in CL cells was only 60% of that in EV cells. Snail protein expression was higher in CL than that in EV cells and H1299 cells exhibited an increase in the expression of Snail upon transient transfection with miR-93. miR-106b-25 cluster-induced migration of CL measured by scratch assay was more than that in EV cells and no significant difference in migration was observed between antimiR-93-transfected H1299 cells and the corresponding control-oligo-transfected cells. miR-106b-25 cluster-induced migration of CL cells was again confirmed in a Boyden chamber assay without the matrigel. CL cells were more invasive than EV cells when assessed using Boyden chambers with matrigel but there were no significant changes in the cell viabilities between EV and CL cells. Colony formation assay

  16. Tribological properties of sintered polycrystalline and single crystal silicon carbide

    NASA Technical Reports Server (NTRS)

    Miyoshi, K.; Buckley, D. H.; Srinivasan, M.

    1982-01-01

    Tribological studies and X-ray photoelectron spectroscopy analyses were conducted with sintered polycrystalline and single crystal silicon carbide surfaces in sliding contact with iron at various temperatures to 1500 C in a vacuum of 30 nPa. The results indicate that there is a significant temperature influence on both the friction properties and the surface chemistry of silicon carbide. The main contaminants on the as received sintered polycrystalline silicon carbide surfaces are adsorbed carbon, oxygen, graphite, and silicon dioxide. The surface revealed a low coefficient of friction. This is due to the presence of the graphite on the surface. At temperatures of 400 to 600 C graphite and copious amount of silicon dioxide were observed on the polycrystalline silicon carbide surface in addition to silicon carbide. At 800 C, the amount of the silicon dioxide decreased rapidly and the silicon carbide type silicon and carbon peaks were at a maximum intensity in the XPS spectra. The coefficients of friction were high in the temperature range 400 to 800 C. Small amounts of carbon and oxygen contaminants were observed on the as received single crystal silicon carbide surface below 250 C. Silicon carbide type silicon and carbon peaks were seen on the silicon carbide in addition to very small amount of graphite and silicon dioxide at temperatures of 450 to 800 C.

  17. Investigation of the Electronic Excited States of Small Gold Clusters in Rare Gas Matrices: Spin-Orbit Time-Dependent Density Functional Theory Calculation.

    PubMed

    Jamshidi, Zahra; Kaveei, Elham; Mohammadpour, Mozhdeh

    2015-08-13

    The effects of the weak interactions of rare gas atoms on the UV-visible absorption spectra of gold dimer and tetramer clusters are investigated. The time-dependent density functional theory based on the two-component relativistic zeroth-order regular approximation that considered spin-orbit coupling is performed to estimate the absorption spectra of Au2,4-Rgn (Rg = Ne-Xe, and n = 1-6) complexes. Using spin-orbit, including the appropriate functional, shows a close correlation between experiment and our calculations. It is also demonstrated that the weak interactions between rare gas atoms and gold clusters affect the UV-vis spectra of Au2,4 clusters by shifting the electronic transition toward the blue. Moreover, we find that the order of change in peak position, Δν̃, is proportional to the strength of interactions: Δν̃Au2,4-Xe > Δν̃Au2,4-Kr > Δν̃Au2,4-Ar > Δν̃Au2,4-Ne. In addition, comparing the UV-visible spectra of Au2,4-Rgn complexes with those of isolated Au2 and Au4 clusters shows that for Au2,4-Rg2,4,6 complexes in which Rg atoms interacted symmetrically with gold clusters no additional peaks are observed compared to isolated clusters; however, for Au2,4-Rg1,3,5 complexes, extra peaks appear because of the decrease in symmetry. PMID:26186279

  18. Ecosystem of silicon utilizing organisms in the lost world

    NASA Astrophysics Data System (ADS)

    Das, S.

    2010-12-01

    It was Charles Darwin who first conceived the idea of “the Lost World” which spanned more than 80% of Earth History. This is about the rocks of the Precambrian period, in which Charles Darwin did not find any fossils during his study in 1859. Although Logan’s Foraminosphere and The Cyanosphere were the proposed concepts of the possible Precambrian life, however, these studies were flawed with non-biological artifacts, post-depositional contamination etc. Although now scientists believe the ‘hydrothermal cradle for life’ following the important studies in deep-sea vents, this is still a hypothetic view. All important experiments on the origin of life which were done with a reducing atmosphere, were also not correct. Scientists recently opined that probably life originated as silicon utilizing coacervates spontaneously in cosmos, and are transferred on the Earth in the Precambrian. These silicon utilizing coacervates could originate spontaneously in the Interstellar Medium (ISM) dust particles containing silicates with carbon, many organic molecules, and with mantles of ices. Thus ultraviolet ray from molecular hydrogen after collision excitation by electrons produced by cosmic-ray ionization may initiate seeds of life with formation of silicon utilizing coacervates; which are then scattered throughout the Universe. Similarly they can also originate in the GMCs, which have the clouds of dust and gases. These were also probably the last common ancestor (LCA) of all living creatures on the Earth. They are also still entering the surface of the Earth in small numbers during volcanic eruptions, blue lightning etc., but are quickly lost in the thickly inhabited Earth surface with ~ 1,00,000 diversified earthly species. These coacervates showed a direct correlation with non-cultivable spherical clusters found in the stratosphere, and the unknown spheroid bodies in microfossils ( ~ 3,200 Ma to >3,700 Ma) recovered in Australia, Africa and in Greenland. Both

  19. Crystalline to amorphous transformation in silicon

    SciTech Connect

    Cheruvu, S.M.

    1982-09-01

    In the present investigation, an attempt was made to understand the fundamental mechanism of crystalline-to-amorphous transformation in arsenic implanted silicon using high resolution electron microscopy. A comparison of the gradual disappearance of simulated lattice fringes with increasing Frenkel pair concentration with the experimental observation of sharp interfaces between crystalline and amorphous regions was carried out leading to the conclusion that when the defect concentration reaches a critical value, the crystal does relax to an amorphous state. Optical diffraction experiments using atomic models also supported this hypothesis. Both crystalline and amorphous zones were found to co-exist with sharp interfaces at the atomic level. Growth of the amorphous fraction depends on the temperature, dose rate and the mass of the implanted ion. Preliminary results of high energy electron irradiation experiments at 1.2 MeV also suggested that clustering of point defects occurs near room temperature. An observation in a high resolution image of a small amorphous zone centered at the core of a dislocation is presented as evidence that the nucleation of an amorphous phase is heterogeneous in nature involving clustering or segregation of point defects near existing defects.

  20. Electronic Structure Studies of Silicon Carbide Anionic Nanoclusters

    NASA Astrophysics Data System (ADS)

    Pradhan, Prachi

    2005-03-01

    As a continuation of our studies on the high stabilities and electronic structure properties of Si8C2 to Si14C2 clusters and Si60Cn (n=3-6) clusters,^1 we report here ab initio studies of small SimCn^- (1< m, n < 4) anionic clusters. The theoretical formalism used is the local density approximation (LDA) to density functional theory (DFT) and the Gaussian03 suite of programs^2 with an all electron 6-311++G** basis set has been used. Complete geometry optimizations of different possible structures have been carried out. Carbon-rich and silicon rich species show distinctly different patterns with respect to the vertical detachment energies. For carbon-rich aggregates, the VDE's show an even odd alternation, similar to that of the carbon anions. We present results on binding energies, relative energies, fragmentation energies, vertical detachment energies, vibrational frequencies, and adiabatic electron affinities^3 for the optimized clusters. Detailed comparisons with published data in the literature will also be presented. * Work supported, in part, by the Welch Foundation, Houston, Texas (Grant No. Y-1525). ^1M. N. Huda and A. K. Ray, Phys. Rev. A (R) 69, 011201 (2004); Eur. Phys. J. D 31, 63 (2004). ^2 Gaussian03, Revision A.1, M. J. Frisch et al., Gaussian Inc., Pittsburgh, PA , 2003. ^3 P. Pradhan and A. K. Ray, J. Mol. Structure (Theochem), in press.

  1. Absorption Spectroscopy, a Tool for Probing Local Structures and the Onset of Large-Amplitude Motions in Small KAr(n) Clusters at Increasing Temperatures.

    PubMed

    Awali, Slim; Poisson, Lionel; Rhouma, Mounir Ben El Hadj; Mestdagh, Jean-Michel

    2015-09-17

    Photoabsorption spectra of KArn (n = 1-10) are simulated at temperatures ranging between 5 and 25 K. The calculations associate a Monte Carlo (MC) method to sample cluster geometries at temperature T, with a one-electron ab initio model to calculate the ground-state and excited-state energies of the cluster. The latter model replaces the K(+) core electrons and all the electrons of the Ar atoms by appropriate pseudopotentials, complemented by core polarization potentials. It also provides the necessary oscillator strengths to simulate the spectra. Global optimization by basin-hopping is used in combination with MC simulation at low temperature (5 K) to identify the most stable isomer and remarkable isomers of ground-state KArn clusters, which are stable with respect to deformations of the order of those expected with Zero Point Energy motions. The absorption spectra calculated for each of these isomers at 5 K suggest that absorption spectroscopy can probe sensitively the local environment of K atom: surface location of K with respect to a close-packed Ar moiety, number of Ar atom in close vicinity, and local symmetry about K. Simulation at increasing temperatures, up to the evaporation limit of K out of the cluster, shows the onset of large amplitude motions above 20 K, when the K atom experiences a variety of local environments. PMID:26301681

  2. Three novel Cu6S6 cluster-based coordination compounds: synthesis, framework modulation and the sensing of small molecules and Fe(3+) ions.

    PubMed

    Song, Jiang-Feng; Li, Si-Zhe; Zhou, Rui-Sha; Shao, Jia; Qiu, Xiao-Min; Jia, Ying-Ying; Wang, Jun; Zhang, Xiao

    2016-08-01

    Three novel Cu6S6 cluster-based coordination compounds formulated as [Cu(mpymt)3]2 (1), {(CuBr4)[Cu(mpymt)6]}n (2), and {(CuI6)[Cu(mpymt)6]}n (3) (Hmpymt = 4-methylpyrimidine-2-thione), have been synthesized under solvothermal conditions and characterized by elemental analysis, infrared (IR) spectroscopy, thermal gravimetric analysis, powder X-ray diffraction and single-crystal X-ray diffraction. Structural analysis reveals that compound 1 shows a distorted octahedral core of six copper atoms (Cu6S6) constructed from four α and two β type N[double bond, length as m-dash]C-SH parts from six mpymt(-) anions. Compound 2 displays an interesting 3D framework constructed from Cu6S6 and Cu4Br4 Cu(i) clusters simultaneously, interestingly, six mpymt(-) with α type N[double bond, length as m-dash]C-SH parts are involved in the formation of Cu6S6. Compound 3 displays an infinite 1D framework constructed from Cu6S6 and Cu6I6 Cu(i) clusters, notably, four α and two β type N[double bond, length as m-dash]C-SH parts are involved in the formation of the Cu6S6 cluster, however, only mpymt(-) ligands containing α type N[double bond, length as m-dash]C-SH parts form the bridged Cu6I6 cluster. The experimental results reveal that halogen ions finely modulate the structural features of compounds 1-3. The fluorescent properties of compounds 1-3 in the solid state and in various solvent emulsions were investigated in detail, the results of which indicate that compounds 1-3 are all highly sensitive naked eye colorimetric sensors for NB, 2-NT and Fe(3+) (NB = nitrobenzene and 2-NT = 2-nitrotoluene). PMID:27377475

  3. Molecular-dynamics simulations of energetic C60 impacts on (2×1)-(100) silicon

    NASA Astrophysics Data System (ADS)

    Hu, Xiaoyuan; Albe, Karsten; Averback, Robert S.

    2000-07-01

    Single impacts of energetic C60 clusters on (2×1)-(100) silicon substrates are studied by molecular-dynamics simulations. The role of impact energies and internal cluster energy are investigated in detail. Six different energy regimes can be identified at the end of the ballistic phase: At thermal energies below 20 eV the fullerene cages undergo elastic deformation, while impinging on the surface, and are mostly chemisorpted on top of the (2×1)-dimer rows. Between 20 and 100 eV the cage structure is preserved after the collision, but the cluster comes to rest within a few monolayers of the silicon surface. At energies of 100-500 eV the cluster partially decomposes and small coherent carbon caps are embedded in the surface. At higher energies up to 1.5 keV complete decomposition of the fullerene cluster occurs and an amorphous zone is formed in the subsurface area. At energies greater than approximately 1.5 keV craters form and above 6 keV sputtering becomes significant. In all cases the substrate temperature is of minor influence on the final result, but the projectile temperature is important for impacts at lower energies (<1.5 keV). For high energy impacts the ballistics resemble that of single atom impacts. Nearly 1:1 stoichiometry is obtained for impact energies around 1 keV. These results reveal an interesting possibility for controlled implantation of C in Si at high local concentrations, which might allow the formation of silicon carbide.

  4. Fabricating solar cells with silicon nanoparticles

    DOEpatents

    Loscutoff, Paul; Molesa, Steve; Kim, Taeseok

    2014-09-02

    A laser contact process is employed to form contact holes to emitters of a solar cell. Doped silicon nanoparticles are formed over a substrate of the solar cell. The surface of individual or clusters of silicon nanoparticles is coated with a nanoparticle passivation film. Contact holes to emitters of the solar cell are formed by impinging a laser beam on the passivated silicon nanoparticles. For example, the laser contact process may be a laser ablation process. In that case, the emitters may be formed by diffusing dopants from the silicon nanoparticles prior to forming the contact holes to the emitters. As another example, the laser contact process may be a laser melting process whereby portions of the silicon nanoparticles are melted to form the emitters and contact holes to the emitters.

  5. Morphological Characterization of Silicone Hydrogels

    NASA Astrophysics Data System (ADS)

    Gido, Samuel

    2007-03-01

    Silicone hydrogel materials are used in the latest generation of extended wear soft contact lenses. To ensure comfort and eye health, these materials must simultaneously exhibit high oxygen permeability and high water permeability / hydrophilicity. The materials achieve these opposing requirements based on bicontinuous composite of nanoscale domains of oxygen permeable (silicones) and hydrophilic (water soluble polymer) materials. The microphase separated morphology of silicone hydrogel contact lens materials was imaged using field emission gun scanning transmission electron microscopy (FEGSTEM), and atomic force microscopy (AFM). Additional morphological information was provided by small angle X-ray scattering (SAXS). These results all indicate a nanophase separated structure of silicone rich (oxygen permeable) and carbon rich (water soluble polymer) domains separated on a length scale of about 10 nm.

  6. Silicon chemistry in interstellar clouds

    NASA Technical Reports Server (NTRS)

    Langer, William D.; Glassgold, A. E.

    1990-01-01

    A new model of interstellar silicon chemistry is presented that explains the lack of SiO detections in cold clouds and contains an exponential temperature dependence for the SiO abundance. A key aspect of the model is the sensitivity of SiO production by neutral silicon reactions to density and temperature, which arises from the dependence of the rate coefficients on the population of the excited fine-structure levels of the silicon atom. As part of the explanation of the lack of SiO detections at low temperatures and densities, the model also emphasizes the small efficiencies of the production routes and the correspondingly long times needed to reach equilibrium. Measurements of the abundance of SiO, in conjunction with theory, can provide information on the physical properties of interstellar clouds such as the abundance of oxygen bearing molecules and the depletion of interstellar silicon.

  7. MicroRNA-106b-25 cluster targets β-TRCP2, increases the expression of Snail and enhances cell migration and invasion in H1299 (non small cell lung cancer) cells.

    PubMed

    Savita, Udainiya; Karunagaran, Devarajan

    2013-05-17

    Lung cancer causes high mortality without a declining trend and non small cell lung cancer represents 85% of all pulmonary carcinomas. MicroRNAs (miRNAs) serve as fine regulators of proliferation, migration, invasion/metastasis and angiogenesis of normal and cancer cells. Using TargetScan6.2, we predicted that the ubiquitin ligase, β-TRCP2, could be a target for two of the constituent miRNAs of the miR-106b-25 cluster (miR-106b and miR-93). We generated a stable clone of miR-106b-25 cluster (CL) or the empty vector (EV) in H1299 (non small cell lung cancer) cells. The expression of β-TRCP2 mRNA was significantly lower in CL than that in EV cells. Transient expression of miR-93 but not antimiR-93 decreased the expression of β-TRCP2 mRNA in H1299 cells. β-TRCP2-3'UTR reporter assay revealed that its activity in CL cells was only 60% of that in EV cells. Snail protein expression was higher in CL than that in EV cells and H1299 cells exhibited an increase in the expression of Snail upon transient transfection with miR-93. miR-106b-25 cluster-induced migration of CL measured by scratch assay was more than that in EV cells and no significant difference in migration was observed between antimiR-93-transfected H1299 cells and the corresponding control-oligo-transfected cells. miR-106b-25 cluster-induced migration of CL cells was again confirmed in a Boyden chamber assay without the matrigel. CL cells were more invasive than EV cells when assessed using Boyden chambers with matrigel but there were no significant changes in the cell viabilities between EV and CL cells. Colony formation assay revealed that the CL cells formed more number of colonies than EV cells but they were smaller in size than those formed by EV cells. The supernatant from CL cells was more effective than that from EV cells in inducing tube formation in endothelial cells. Taken together, our data indicate that miR-106b-25 cluster may play an important role in the metastasis of human non-small cell

  8. Studies of 3D-cloud optical depth from small to very large values, and of the radiation and remote sensing impacts of larger-drop clustering

    SciTech Connect

    Wiscombe, Warren; Marshak, Alexander; Knyazikhin, Yuri; Chiu, Christine

    2007-05-04

    We have basically completed all the goals stated in the previous proposal and published or submitted journal papers thereon, the only exception being First-Principles Monte Carlo which has taken more time than expected. We finally finished the comprehensive book on 3D cloud radiative transfer (edited by Marshak and Davis and published by Springer), with many contributions by ARM scientists; this book was highlighted in the 2005 ARM Annual Report. We have also completed (for now) our pioneering work on new models of cloud drop clustering based on ARM aircraft FSSP data, with applications both to radiative transfer and to rainfall. This clustering work was highlighted in the FY07 “Our Changing Planet” (annual report of the US Climate Change Science Program). Our group published 22 papers, one book, and 5 chapters in that book, during this proposal period. All are listed at the end of this section. Below, we give brief highlights of some of those papers.

  9. Silicon microdosimetry.

    PubMed

    Agosteo, Stefano; Pola, Andrea

    2011-02-01

    Silicon detectors are being studied as microdosemeters since they can provide sensitive volumes of micrometric dimensions. They can be applied for assessing single-event effects in electronic instrumentation exposed to complex fields around high-energy accelerators or in space missions. When coupled to tissue-equivalent converters, they can be used for measuring the quality of radiation therapy beams or for dosimetry. The use of micrometric volumes avoids the contribution of wall effects to the measured spectra. Further advantages of such detectors are their compactness, cheapness, transportability and a low sensitivity to vibrations. The following problems need to be solved when silicon devices are used for microdosimetry: (i) the sensitive volume has to be confined in a region of well-known dimensions; (ii) the electric noise limits the minimum detectable energy; (iii) corrections for tissue-equivalency should be made; (iv) corrections for shape equivalency should be made when referring to a spherical simulated site of tissue; (v) the angular response should be evaluated carefully; (vi) the efficiency of a single detector of micrometric dimensions is very poor and detector arrays should be considered. Several devices have been proposed as silicon microdosemeters, based on different technologies (telescope detectors, silicon on insulator detectors and arrays of cylindrical p-n junctions with internal amplification), in order to satisfy the issues mentioned above. PMID:21112892

  10. Silicon surface passivation by silicon nitride deposition

    NASA Technical Reports Server (NTRS)

    Olsen, L. C.

    1984-01-01

    Silicon nitride deposition was studied as a method of passivation for silicon solar cell surfaces. The following three objectives were the thrust of the research: (1) the use of pecvd silicon nitride for passivation of silicon surfaces; (2) measurement techniques for surface recombination velocity; and (3) the importance of surface passivation to high efficiency solar cells.

  11. Derivatized gold clusters and antibody-gold cluster conjugates

    DOEpatents

    Hainfeld, James F.; Furuya, Frederic R.

    1994-11-01

    Antibody- or antibody fragment-gold cluster conjugates are shown wherein the conjugate size can be as small as 5.0 nm. Methods and reagents are disclosed in which antibodies, Fab' or F(ab').sub.2 fragments thereof are covalently bound to a stable cluster of gold atoms. The gold clusters may contain 6, 8, 9, 11, 13, 55 or 67 gold atoms in their inner core. The clusters may also contain radioactive gold. The antibody-cluster conjugates are useful in electron microscopy applications as well as in clinical applications that include imaging, diagnosis and therapy.

  12. Derivatized gold clusters and antibody-gold cluster conjugates

    DOEpatents

    Hainfeld, J.F.; Furuya, F.R.

    1994-11-01

    Antibody- or antibody fragment-gold cluster conjugates are shown wherein the conjugate size can be as small as 5.0 nm. Methods and reagents are disclosed in which antibodies, Fab' or F(ab')[sub 2] fragments are covalently bound to a stable cluster of gold atoms. The gold clusters may contain 6, 8, 9, 11, 13, 55 or 67 gold atoms in their inner core. The clusters may also contain radioactive gold. The antibody-cluster conjugates are useful in electron microscopy applications as well as in clinical applications that include imaging, diagnosis and therapy. 7 figs.

  13. Cryostable lightweight frit-bonded silicon mirror

    NASA Astrophysics Data System (ADS)

    Anthony, Frank M.; McCarter, Douglas R.; Tangedahl, Matt; Content, David A.

    2002-11-01

    The excellent polishability, low density and relatively high stiffness of silicon make it an attractive candidate for optical applications that require superior performance. Assembly of silicon details by means of glass frit bonding permits significant weight reduction thus enhancing the benefit of silicon mirrors. To demonstrate the performance potential, a small lightweight glass frit bonded silicon mirror was fabricated and tested for cryostability. The test mirror was 12.5cm in diameter with a 60cm spherical radius and a maximum thickness, at the perimeter, of 2.5cm. A machined silicon core was used to stiffen the two face sheets of the silicon sandwich. These three elements were assembled, by glass frit bonding, to form the substrate that was polished. The experimental evaluation, in a liquid nitrogen cryostat, demonstrated cryostability performance significantly better than required by the mirror specification.

  14. Dietary iron-loaded rat liver haemosiderin and ferritin: in situ measurement of iron core nanoparticle size and cluster structure using anomalous small-angle x-ray scattering

    NASA Astrophysics Data System (ADS)

    Bovell, Eliza; Buckley, Craig E.; Chua-anusorn, Wanida; Cookson, David; Kirby, Nigel; Saunders, Martin; St. Pierre, Timothy G.

    2009-03-01

    The morphology, particle size distribution and cluster structure of the hydrated iron(III) oxyhydroxide particles associated with haemosiderin and ferritin in dietary iron-loaded rat liver tissue have been investigated using transmission electron microscopy (TEM) and anomalous small-angle x-ray scattering (ASAXS). Rat liver tissue was removed from a series of female Porton rats which had been fed an iron-rich diet until sacrifice at various ages from 2-24 months. Hepatic iron concentrations ranged from 1 to 65 mg Fe g-1 dry tissue. TEM studies showed both dispersed and clustered iron-containing nanoparticles. The dispersed particles were found to have mean sizes (±standard deviation) of 54 ± 8 Å for the iron-loaded animals and 55 ± 7 Å for the controls. Superposition of particles in TEM images prevented direct measurement of nanoparticulate size in the clusters. The ASAXS data were modelled to provide a quantitative estimate of both the size and spacing of iron oxyhydroxide particles in the bulk samples. The modelling yielded close-packed particles with sizes of 60 to 78 Å which when corrected for anomalous scattering suggests sizes from 54 to 70 Å. Particle size distributions are of particular importance since they determine the surface iron to core iron ratios, which in turn are expected to be related to the molar toxicity of iron deposits in cells.

  15. Numerical simulation of stresses and dislocations in quasi-mono silicon

    NASA Astrophysics Data System (ADS)

    Dadzis, K.; Behnken, H.; Bähr, T.; Oriwol, D.; Sylla, L.; Richter, T.

    2016-09-01

    The Alexander-Haasen model is applied for the analysis of dislocation dynamics in quasi-mono crystalline silicon. Model constants are re-calibrated using stress-strain measurements on small silicon samples under uniaxial compression. It is observed that the activation energy may decrease at low temperatures and the hardening parameter generally increases due to the presence of grown-in dislocation clusters. The calibrated model is applied to an idealized cooling process which allows for a discussion of the basic physical mechanisms leading to residual stresses in quasi-mono ingots. Residual stresses can be reduced by minimizing thermal stresses during the elastic-plastic transition, which was observed approximately between 1100 °C and 750 °C in the present case.

  16. High-density, uniform gallium nitride nanorods grown on Au-coated silicon substrate

    NASA Astrophysics Data System (ADS)

    Cao, Chuanbao; Xiang, Xu; Zhu, Hesun

    2005-01-01

    High-density GaN nanorods with uniform diameters and lengths were successfully grown on Au-coated silicon substrate. The diameters were in the range of 50-80 nm, and the lengths ranged from 1 to 2 μm. A significant feature is that each nanorod was attached with nanoparticle at its very end, which is consistent with the vapor-liquid-solid (VLS) growth mechanism. It was also found that the as-grown final product is strongly dependent on the thickness of the Au thin film coated on the silicon substrate. According to the experimental results, we proposed that the catalytic activity of gold is determined by the size of Au particles, and just very small Au clusters exhibit effective reactivity in the growth of GaN one-dimensional nanostructures.

  17. Multiple adsorption of molecular oxygen on small Au/Pd cationic clusters at finite temperature. A van der Waals density functional study

    NASA Astrophysics Data System (ADS)

    Fernández, Eva María; Balbás, Luis Carlos

    2016-06-01

    The adsorption of molecular oxygen on cationic bimetallic palladium/gold clusters, Au n Pdm + (n + m ≤ 5), is studied by means of self-consistent density functional calculations including long range van der Waals non-local interactions. A single O2 molecule is adsorbed preferably on top of Pd sites for m = 0, 1, but bridge or hollow locations between Pd atoms are preferred for m ≥ 2. In the later cases, both the O2 electronic charge and the O-O distance increase as compared with the values for free O2, leading to negatively charged O2 superoxo species which facilitates the CO oxidation. Multiple sequential adsorption of several O2 is considered for the n + m ≤ 3 clusters, which occurs with decreasing adsorption energy, except when severe distortion of the bimetallic support appears. The Gibbs free energy of Au n Pd2 - n + O 2 x complexes with n = 1-2 and x = 1-5 is computed at temperatures 0 K, 50 K, 150 K, and 300 K. We obtain that Pd 2+ (PdAu+) can adsorb 5 (4) oxygen molecules at ambient temperature; however, Au 2+ can adsorb up to three O2 molecules when the temperature is lower than 150 K.

  18. Infrared spectroscopy of the ν2 band of the water monomer and small water clusters (H2O)n=2,3,4 in helium droplets.

    PubMed

    Schwan, Raffael; Kaufmann, Matin; Leicht, Daniel; Schwaab, Gerhard; Havenith, Martina

    2016-08-24

    We have recorded infrared spectra in the frequency range of the ν2 band of water monomer and water clusters in superfluid helium droplets. In order to be able to map the chemically important fingerprint range, we have used an IR quantum cascade laser as a radiation source. We were able to observe three ro-vibrational transitions of the water monomer between 1590 and 1670 cm(-1). The lines were assigned to the 110 ← 101, 111 ← 000 and 212 ← 101 transitions of the ν2 vibration of H2O. Based upon the linewidths, we could deduce relaxation times of 1.9 to 4.2 ps for the monomer. Additional absorption bands could be assigned to ν2 vibrational bands of water clusters (H2O)n with n = 2, 3, 4. These experimental results are compared to theoretical calculations by Wang and Bowman which are reported in an accompanying paper [ref. 1, Y. Wang and J. M. Bowman, Phys. Chem. Chem. Phys., 2016, DOI: ]. We find a very good agreement of our results with both calculations and with previous results from gas phase cavity ringdown experiments. PMID:27523390

  19. Study of the structure, energetics, and vibrational properties of small ammonia clusters (NH3)n (n = 2-5) using correlated ab initio methods.

    PubMed

    Janeiro-Barral, Paula E; Mella, Massimo

    2006-10-01

    Equilibrium geometries, interaction energies, and harmonic frequencies of (NH3)n isomers (n = 2-5) have been computed using correlated calculations (MP2) in conjunction with Dunning's aug-cc-pVXZ (X = D, T, Q) basis sets and the Counterpoise procedure. Whenever available, literature values for the binding energy and geometry of dimers and trimers agree well with our data. Low lying isomers for (NH3)4 and (NH3)5 have been found to have similar binding energies (roughly 16 and 20 kcal/mol for the tetramer and pentamer, respectively), perhaps suggesting the presence of a very smooth energy landscape. Using BSSE corrected forces or freezing the monomer structure to its gas phase geometry have been found to have only a weak impact on the energetic and structural properties of the clusters. The effect of zero-point energy (ZPE) on the relative stability of the clusters has been estimated using harmonic frequencies. The latter also highlighted the presence of vibrational fingerprints for the presence of double acceptor ammonia molecules. Many-body effects for (NH3)n isomers (n = 2-4) have been investigated to explore the possibility of building a pairwise interaction model for ammonia. In the frame of the work presented, we have found the 3-body effect to account for 10-15% of the total interaction energy, whereas the 4-body effects may be neglected as first approximation. PMID:17004733

  20. Manufacture of silicon carbide using solar energy

    DOEpatents

    Glatzmaier, Gregory C.

    1992-01-01

    A method is described for producing silicon carbide particles using solar energy. The method is efficient and avoids the need for use of electrical energy to heat the reactants. Finely divided silica and carbon are admixed and placed in a solar-heated reaction chamber for a time sufficient to cause a reaction between the ingredients to form silicon carbide of very small particle size. No grinding of silicon carbide is required to obtain small particles. The method may be carried out as a batch process or as a continuous process.

  1. Meaningful Clusters

    SciTech Connect

    Sanfilippo, Antonio P.; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.

    2004-05-26

    We present an approach to the disambiguation of cluster labels that capitalizes on the notion of semantic similarity to assign WordNet senses to cluster labels. The approach provides interesting insights on how document clustering can provide the basis for developing a novel approach to word sense disambiguation.

  2. Velocity correlations of galaxy clusters

    NASA Technical Reports Server (NTRS)

    Cen, Renyue; Bahcall, Neta A.; Gramann, Mirt

    1994-01-01

    We determine the velocity correlation function, pairwise peculiar velocity difference, and rms pairwise peculiar velocity dispersion of rich clusters of galaxies, as a function of pair separation, for three cosmological models: Omega = 1 and Omega = 0.3 cold dark matter (CDM), and Omega = 0.3 primeval baryonic isocurvature (PBI) models (all flat and Cosmic Background Explorer (COBE)-normalized). We find that close cluster pairs, with separation r is less than or equal to 10/h Mpc, exhibit strong attractive peculiar velocities in all models; the cluster pairwise velocities depend sensitively on the model. The mean pairwise attractive velocity of clusters on 5/h Mpc scale ranges from approximately 1700 km/s for Omega = 1 CDM to approximately 1000 km/s for PBI to approximately 700 km/s for Omega = 0.3 CDM. The small-scale pairwise velocities depend also on cluster mass: richer, more massive clusters exhibit stronger attractive velocities than less massive clusters. On large scales, from approximately 20 to 200/h Mpc, the cluster peculiar velocities are increasingly dominated by bulk and random motions; they are independent of cluster mass. The cluster velocity correlation function is negative on small scales for Omega = 1 and Omega = 0.3 CDM, indicating strong pairwise motion relative to bulk motion on small scales; PBI exhibits relatively larger bulk motions. The cluster velocity correlation function is positive on very large scales, from r approximately 10/h Mpc to r approximately 200/h Mpc, for all models. These positive correlations, which decrease monotonically with scale, indicate significant bulk motions of clusters up to approximately 200/h Mpc. The strong dependence of the cluster velocity functions on models, especially at small separations, makes them useful tools in constraining cosmological models when compared with observations.

  3. Micromachined Silicon Cantilever Magnetometry.

    NASA Astrophysics Data System (ADS)

    Chaparala, M. V.

    1998-03-01

    Magnetic torque measurements give us a simple and attractive method for characterizing the anisotropic properties of magnetic materials. Silicon torque and force magnetometers have many advantages over traditional torsion fiber torque magnetometers. We have fabricated micromachined silicon torque and force magnetometers employing both capacitive(``Capacitance platform magnetometer for thin film and small crystal superconductor studies'', M. Chaparala et al.), AIP Conf. Proc. (USA), AIP Conference Proceedings, no.273, p. 407 1993. and strain dependent FET detection(``Strain Dependent Characterstics of Silicon MOSFETs and their Applications'', M. Chaparala et al.), ISDRS Conf. Proc. 1997. schemes which realize some of these gains. We will present the pros and cons of each of the different detection schemes and the associated design constraints. We have developed a feedback scheme which enables null detection thus preserving the integrity of the sample orientation. We will present a method of separating out the torque and force terms in the measured signals and will discuss the errors associated with each of the designs. Finally, we present the static magnetic torque measurements on various materials with these devices, including equilibrium properties on sub microgram specimens of superconductors, and dHvA measurements near H_c2. We will also discuss their usefulness in pulsed magnetic fields(``Cantilever magnetometry in pulsed magnetic fields", M. J. Naughton et al.), Rev. of Sci. Instrum., vol.68, p. 4061 1997..

  4. Micromachined Silicon Waveguide Circuits

    NASA Technical Reports Server (NTRS)

    McGrath, W. R.

    1995-01-01

    Rectangular waveguides are commonly used as circuit elements in remote-sensing heterodyne receivers at millimeter wavelengths. The advantages of waveguides are low loss and mechanical tunability. However, conventional machining techniques for waveguide components operating above a few hundred GHz are complicated and costly. Waveguides micromachined from silicon however would have several important advantages including low-cost; small size for very high frequency (submillimeter wave) operation; high dimensional accuracy (important for high-Q circuits); atomically smooth walls, thereby reducing rf losses; and the ability to integrate active and passive devices directly in the waveguide on thin membranes, thereby solving the traditional problem of mounting thin substrates.

  5. Ground-state structures of Hafnium clusters

    SciTech Connect

    Ng, Wei Chun; Yoon, Tiem Leong; Lim, Thong Leng

    2015-04-24

    Hafnium (Hf) is a very large tetra-valence d-block element which is able to form relatively long covalent bond. Researchers are interested to search for substitution to silicon in the semi-conductor industry. We attempt to obtain the ground-state structures of small Hf clusters at both empirical and density-functional theory (DFT) levels. For calculations at the empirical level, charge-optimized many-body functional potential (COMB) is used. The lowest-energy structures are obtained via a novel global-minimum search algorithm known as parallel tempering Monte-Carlo Basin-Hopping and Genetic Algorithm (PTMBHGA). The virtue of using COMB potential for Hf cluster calculation lies in the fact that by including the charge optimization at the valence shells, we can encourage the formation of proper bond hybridization, and thus getting the correct bond order. The obtained structures are further optimized using DFT to ensure a close proximity to the ground-state.

  6. Small-angle x-ray scattering studies of microvoids in amorphous silicon-based semiconductors. Annual subcontract report, 1 February 1992--31 January 1993

    SciTech Connect

    Williamson, D.L.; Jones, S.J.; Chen, Y.

    1994-06-01

    This report describes work to provide now details of the microstructure for the size scale from about 1 nm to 30 nm in high-quality a-Si:H and related alloys prepared by current state-of-the-art deposition methods as well as by now and emerging deposition technologies to help determine the role of microvoids and other density fluctuations in controlling the opto-electronic properties. The objectives are to determine whether the presence of microstructure as detected by small-angle X-ray scattering (SAXS) (1) limits the photovoltaic (PV) properties of device-quality a-Si:H; (2) plays a role in determine the photostability of a-Si:H; and (3) is responsible for degradation of the PV properties due to alloying with Ge, C, and other constituents. We collaborated with several groups that can supply relevant systematic sets of samples and the associated opto-electronic data to help address these issues. The project also included developing a method to standardize the procedures, minimize substrate influences, and implement improved data reduction and modeling methodology.

  7. Cluster analysis of social and environment inequalities of infant mortality. A spatial study in small areas revealed by local disease mapping in France.

    PubMed

    Padilla, Cindy M; Deguen, Severine; Lalloue, Benoit; Blanchard, Olivier; Beaugard, Charles; Troude, Florence; Navier, Denis Zmirou; Vieira, Verónica M

    2013-06-01

    Mapping spatial distributions of disease occurrence can serve as a useful tool for identifying exposures of public health concern. Infant mortality is an important indicator of the health status of a population. Recent literature suggests that neighborhood deprivation status can modify the effect of air pollution on preterm delivery, a known risk factor for infant mortality. We investigated the effect of neighborhood social deprivation on the association between exposure to ambient air NO2 and infant mortality in the Lille and Lyon metropolitan areas, north and center of France, respectively, between 2002 and 2009. We conducted an ecological study using a neighborhood deprivation index estimated at the French census block from the 2006 census data. Infant mortality data were collected from local councils and geocoded using the address of residence. We generated maps using generalized additive models, smoothing on longitude and latitude while adjusting for covariates. We used permutation tests to examine the overall importance of location in the model and identify areas of increased and decreased risk. The average death rate was 4.2‰ and 4.6‰ live births for the Lille and Lyon metropolitan areas during the period. We found evidence of statistically significant precise clusters of elevated infant mortality for Lille and an east-west gradient of infant mortality risk for Lyon. Exposure to NO2 did not explain the spatial relationship. The Lille MA, socioeconomic deprivation index explained the spatial variation observed. These techniques provide evidence of clusters of significantly elevated infant mortality risk in relation with the neighborhood socioeconomic status. This method could be used for public policy management to determine priority areas for interventions. Moreover, taking into account the relationship between social and environmental exposure may help identify areas with cumulative inequalities. PMID:23563257

  8. ESR in CVD silicon and silicon-carbon alloys

    NASA Astrophysics Data System (ADS)

    Gaczi, P. J.; Booth, D. C.

    1981-03-01

    Electron spin resonance (ESR) is reported in three groups of chemical vapor deposited silicon films. It is noted that group I films are amorphous Si(x)C(100-x) alloys prepared from silane and acetylene at a substrate temperature of 630 C that have a spin density of 3 x 10 to the 19th/cu cm. The silicon-carbon films have been developed as structurally stable selective absorbers for photothermal solar energy conversion. Group II films are nonalloyed amorphous silicon films prepared below 660 C that have a spin density of 1 x 10 to the 19th, while group III films are polycrystalline films prepared above 670 C with a density of 0.5 x 10 to the 19th/cu cm. The exchange interaction between spins is sufficiently strong in the group I silicon-carbon alloys so that an average g value is observed and no evidence of superposition is found in agreement with the amorphous Si-Ge results of Kumeda et al. (1977). ESR saturation and line broadening as a function of microwave power in samples representative of the three groups is observed. A trend, in the order group III, II, I, is found of increasing spin system homogeneity, indicating that the exchange coupled spin clusters contain increasing numbers of spins.

  9. Dose rate effects during damage accumulation in silicon

    SciTech Connect

    Caturla, M.J.; Diaz de la Rubia, T.

    1997-11-01

    The authors combine molecular dynamics and Monte Carlo simulations to study damage accumulation and dose rate effects during irradiation of silicon. They obtain the initial stage of the damage produced by heavy and light ions using classical molecular dynamics simulations. While heavy ions like As or Pt induce amorphization by single ion impact, light ions like B only produce point defects or small clusters of defects. The amorphous pockets generated by heavy ions are stable below room temperature and recrystallize at temperatures below the threshold for recrystallization of a planar amorphous-crystalline interface. The damage accumulation during light ion irradiation is simulated using a Monte Carlo model for defect diffusion. In this approach, the authors study the damage in the lattice as a function of dose and dose rate. A strong reduction in the total number of defects left in the lattice is observed for lower dose rates.

  10. Dose rate effects during damage accumulation in silicon

    SciTech Connect

    Caturla, M.J.; Diaz de la Rubia, T.

    1997-01-01

    We combine molecular dynamics and Monte Carlo simulations to study damage accumulation and dose rate effects during irradiation of Silicon. We obtain the initial stage of the damage produced by heavy and light ions using classical molecular dynamics simulations. While heavy ions like As or Pt induce amorphization by single ion impact, light ions like B only produce point defects or small clusters of defects. The amorphous pockets generated by heavy ions are stable below room temperature and recrystallize at temperatures below the threshold for recrystallization of a planar amorphous-crystalline interface. The damage accumulation during light ion irradiation is simulated using a Monte Carlo model for defect diffusion. In this approach, we study the damage in the lattice as a function of dose and dose rate. A strong reduction in the total number of defects left in the lattice is observed for lower dose rates.

  11. Crystalline Silicon Solar Cells

    NASA Astrophysics Data System (ADS)

    Green, Martin A.

    2015-10-01

    The following sections are included: * Overview * Silicon cell development * Substrate production * Cell processing * Cell costs * Opportunities for improvement * Silicon-supported thin films * Summary * Acknowledgement * References

  12. Endogenous MCM7 MicroRNA Cluster as a Novel Platform to Multiplex Small Interfering and Nucleolar RNAs for Combinational HIV-1 Gene Therapy

    PubMed Central

    Chung, Janet; Zhang, Jane; Li, Haitang; Ouellet, Dominique L.; DiGiusto, David L.

    2012-01-01

    Abstract Combinational therapy with small RNA inhibitory agents against multiple viral targets allows efficient inhibition of viral production by controlling gene expression at critical time points. Here we explore combinations of different classes of therapeutic anti-HIV-1 RNAs expressed from within the context of an intronic MCM7 (minichromosome maintenance complex component-7) platform that naturally harbors 3 microRNAs (miRNAs). We replaced the endogenous miRNAs with anti-HIV small RNAs, including small interfering RNAs (siRNAs) targeting HIV-1 tat and rev messages that function to induce post-transcriptional gene silencing by the RNA interference pathway, a nucleolar-localizing RNA ribozyme that targets the conserved U5 region of HIV-1 transcripts for degradation, and finally nucleolar trans-activation response (TAR) and Rev-binding element (RBE) RNA decoys designed to sequester HIV-1 Tat and Rev proteins inside the nucleolus. We demonstrate the versatility of the MCM7 platform in expressing and efficiently processing the siRNAs as miRNA mimics along with nucleolar small RNAs. Furthermore, three of the combinatorial constructs tested potently suppressed viral replication during a 1-month HIV challenge, with greater than 5-log inhibition compared with untransduced, HIV-1-infected CEM T lymphocytes. One of the most effective constructs contains an anti-HIV siRNA combined with a nucleolar-localizing U5 ribozyme and TAR decoy. This represents the first efficacious example of combining Drosha-processed siRNAs with small nucleolar ribonucleoprotein (snoRNP)-processed nucleolar RNA chimeras from a single intron platform for effective inhibition of viral replication. Moreover, we demonstrated enrichment/selection for cells expressing levels of the antiviral RNAs that provide optimal inhibition under the selective pressure of HIV. The combinations of si/snoRNAs represent a new paradigm for combinatorial RNA-based gene therapy applications. PMID:22834872

  13. Cosmology with galaxy clusters

    NASA Astrophysics Data System (ADS)

    Sartoris, Barbara

    2015-08-01

    Clusters of galaxies are powerful probes to constrain parameters that describe the cosmological models and to distinguish among different models. Since, the evolution of the cluster mass function and large-scale clustering contain the informations about the linear growth rate of perturbations and the expansion history of the Universe, clusters have played an important role in establishing the current cosmological paradigm. It is crucial to know how to determine the cluster mass from observational quantities when using clusters as cosmological tools. For this, numerical simulations are helpful to define and study robust cluster mass proxies that have minimal and well understood scatter across the mass and redshift ranges of interest. Additionally, the bias in cluster mass determination can be constrained via observations of the strong and weak lensing effect, X-ray emission, the Sunyaev- Zel’dovic effect, and the dynamics of galaxies.A major advantage of X-ray surveys is that the observable-mass relation is tight. Moreover, clusters can be easily identified in X-ray as continuous, extended sources. As of today, interesting cosmological constraints have been obtained from relatively small cluster samples (~102), X-ray selected by the ROSAT satellite over a wide redshift range (0clusters, the ROSAT All-Sky Survey.The next generation of X-ray telescopes will enhance the statistics of detected clusters and enlarge their redshift coverage. In particular, eROSITA will produce a catalog of >105 clusters with photometric redshifts from multi-band optical surveys (e.g. PanSTARRS, DES, and LSST). This will vastly improve upon current cosmological constraints, especially by the synergy with other cluster surveys that

  14. The IP6 micelle-stabilized small Ag cluster for synthesizing Ag-Au alloy nanoparticles and the tunable surface plasmon resonance effect

    NASA Astrophysics Data System (ADS)

    Wang, Na; Wen, Ying; Wang, Yao; Zhang, Rui; Chen, Xiyao; Ling, Bo; Huan, Shuangyan; Yang, Haifeng

    2012-04-01

    The stable small Ag seeds (size in diameter < 10 nm) were obtained in the presence of inositol hexakisphosphoric (IP6) micelles. Then Ag-Au bimetallic nanoparticles were synthesized through a replacement reaction with the rapid interdiffusion process between such small Ag seeds in nanoclusters and HAuCl4. Adjusting the dosage of HAuCl4 resulted in different products, which possessed unique surface plasmon resonances (SPR). The morphologies of the as-made nanoparticles were observed using transmission electron microscopy and field emission scanning electron microscopy and their compositions were determined by energy-dispersive x-ray spectroscopy. Among them, the Ag-Au alloy nanoparticles with the cauliflower-like structure had a suitable SPR for highly sensitive Raman detection application as a surface-enhanced Raman scattering (SERS) substrate with a long-term stability of six months.

  15. Chemical characterization of silicon-substituted hydroxyapatite.

    PubMed

    Gibson, I R; Best, S M; Bonfield, W

    1999-03-15

    Bioceramic specimens have been prepared by incorporating a small amount of silicon (0.4 wt %) into the structure of hydroxyapatite [Ca10(PO4)6(OH)2, HA] via an aqueous precipitation reaction to produce a silicon-substituted hydroxyapatite (Si-HA). The results of chemical analysis confirmed the proposed substitution of the silicon (or silicate) ion for the phosphorus (or phosphate) ion in hydroxyapatite. The Si-HA was produced by first preparing a silicon-substituted apatite (Si-Ap) by a precipitation process. A single-phase Si-HA was obtained by heating/calcining the as-prepared Si-Ap to temperatures above 700 degrees C; no secondary phases, such as tricalcium phosphate (TCP), tetracalcium phosphate (TeCP), or calcium oxide (CaO), were observed by X-ray diffraction analysis. Although the X-ray diffraction patterns of Si-HA and stoichiometric HA appeared to be identical, refinement of the diffraction data revealed some small structural differences between the two materials. The silicon substitution in the HA lattice resulted in a small decrease in the a axis and an increase in the c axis of the unit cell. This substitution also caused a decrease in the number of hydroxyl (OH) groups in the unit cell, which was expected from the proposed substitution mechanism. The incorporation of silicon in the HA lattice resulted in an increase in the distortion of the PO4 tetrahedra, indicated by an increase in the distortion index. Analysis of the Si-HA by Fourier transform infrared (FTIR) spectroscopy indicated that although the amount of silicon incorporated into the HA lattice was small, silicon substitution appeared to affect the FTIR spectra of HA, in particular the P-O vibrational bands. The results demonstrate that phase-pure silicon-substituted hydroxyapatite may be prepared using a simple precipitation technique. PMID:10397946

  16. De-Confinement in small systems: Clustering of color sources in high multiplicity p¯p collisions at √s = 1.8 TeV

    NASA Astrophysics Data System (ADS)

    Gutay, L. J.

    2016-07-01

    It is shown that de-confinement can be achieved in high multiplicity non jet p¯p collisions at √s = 1.8 TeV Fermi National Accelerator Laboratory(FNAL- E735) experiment. In this paper we have analyzed the transverse momentum spectrum in the framework of the clustering of color sources. This frame-work naturally predicts the reduction in the charged particle multiplicity with respect to the value expected from the number of independent strings. Results are presented for both thermodynamic and transport properties. The initial temperature and energy density are obtained from the data via the color reduction factor F(ξ) and the associated string density parameter ξ. The results for he trace anomaly Δ and shear viscosity to entropy density ratio(η/s) are presented. These results confirm our earlier observation that the de-confined state of matter was created in high multiplicity events in p¯p collisions at √s = 1.8 TeV.

  17. Comparison of the surface charge behavior of commercial silicon nitride and silicon carbide powders

    NASA Technical Reports Server (NTRS)

    Whitman, Pamela K.; Feke, Donald L.

    1988-01-01

    The adsorption and desorption of protons from aqueous solution onto the surfaces of a variety of commercial silicon carbide and silicon nitride powders has been examined using a surface titration methodology. This method provides information on some colloidal characteristics, such as the point of zero charge (pzc) and the variation of proton adsorption with dispersion pH, useful for the prediction of optimal ceramic-processing conditions. Qualitatively, the magnitude of the proton adsorption from solution reveals small differences among all of the materials studied. However, the results show that the pzc for the various silicon nitride powders is affected by the powder synthesis route. Complementary investigations have shown that milling can also act to shift the pzc exhibited by silicon nitride powder. Also, studies of the role of the electrolyte in the development of surface charge have indicated no evidence of specific adsorption of ammonium ion on either silicon nitride or silicon carbide powders.

  18. Cool Cluster Correctly Correlated

    SciTech Connect

    Sergey Aleksandrovich Varganov

    2005-12-17

    Atomic clusters are unique objects, which occupy an intermediate position between atoms and condensed matter systems. For a long time it was thought that physical and chemical properties of atomic dusters monotonically change with increasing size of the cluster from a single atom to a condensed matter system. However, recently it has become clear that many properties of atomic clusters can change drastically with the size of the clusters. Because physical and chemical properties of clusters can be adjusted simply by changing the cluster's size, different applications of atomic clusters were proposed. One example is the catalytic activity of clusters of specific sizes in different chemical reactions. Another example is a potential application of atomic clusters in microelectronics, where their band gaps can be adjusted by simply changing cluster sizes. In recent years significant advances in experimental techniques allow one to synthesize and study atomic clusters of specified sizes. However, the interpretation of the results is often difficult. The theoretical methods are frequently used to help in interpretation of complex experimental data. Most of the theoretical approaches have been based on empirical or semiempirical methods. These methods allow one to study large and small dusters using the same approximations. However, since empirical and semiempirical methods rely on simple models with many parameters, it is often difficult to estimate the quantitative and even qualitative accuracy of the results. On the other hand, because of significant advances in quantum chemical methods and computer capabilities, it is now possible to do high quality ab-initio calculations not only on systems of few atoms but on clusters of practical interest as well. In addition to accurate results for specific clusters, such methods can be used for benchmarking of different empirical and semiempirical approaches. The atomic clusters studied in this work contain from a few atoms to

  19. Growth of Silicon Nanoclusters: Elucidation by gas-phase experiments and DFT calculations

    SciTech Connect

    Shvartsburg, Alexandre A.; Horoi, Mihai; Jackson, Koblar A.

    2004-10-01

    Semiconductor nanostructures are of great interest from both fundamental and applied perspectives. They are intriguing scientifically because their bonding and properties deviate strongly from those of their bulk solids and relevant industrially since nanodevices now approach the scale of large clusters. Understanding the behavior of any molecular system starts from ascertaining its structure. So a colossal effort was expended over the last two decades on characterizing semiconductor cluster geometries. As silicon is the most critical semiconductor, that effort largely focused on Si clusters. Structures of small Si clusters were elucidated early on by ab initio calculations, vibrationally resolved spectroscopy, and optical spectroscopies of matrix-isolated species. Progress for larger systems was enabled in late 1990s by an integrated suite of new tools. It includes ion mobility spectrometry, photoelectron spectroscopy, collisional dissociation, and threshold ionization on the side of experiment, and novel molecular optimization algorithms based on evolution paradigm and fast, but accurate semiempirical protocols for energy evaluation on the theory side. Coherent application of these methods has characterized Si clusters up to the region of radical transition from prolate to spherical growth at ~ 25 atoms.

  20. Fabrication and characterization of silicon quantum dots in Si-rich silicon carbide films.

    PubMed

    Chang, Geng-Rong; Ma, Fei; Ma, Dayan; Xu, Kewei

    2011-12-01

    Amorphous Si-rich silicon carbide films were prepared by magnetron co-sputtering and subsequently annealed at 900-1100 degrees C. After annealing at 1100 degrees C, this configuration of silicon quantum dots embedded in amorphous silicon carbide formed. X-ray photoelectron spectroscopy was used to study the chemical modulation of the films. The formation and orientation of silicon quantum dots were characterized by glancing angle X-ray diffraction, which shows that the ratio of silicon and carbon significantly influences the species of quantum dots. High-resolution transmission electron microscopy investigations directly demonstrated that the formation of silicon quantum dots is heavily dependent on the annealing temperatures and the ratio of silicon and carbide. Only the temperature of about 1100 degrees C is enough for the formation of high-density and small-size silicon quantum dots due to phase separation and thermal crystallization. Deconvolution of the first order Raman spectra shows the existence of a lower frequency peak in the range 500-505 cm(-1) corresponding to silicon quantum dots with different atom ratio of silicon and carbon. PMID:22409005

  1. Nanocrystalline silicon based thin film solar cells

    NASA Astrophysics Data System (ADS)

    Ray, Swati

    2012-06-01

    Amorphous silicon solar cells and panels on glass and flexible substrate are commercially available. Since last few years nanocrystalline silicon thin film has attracted remarkable attention due to its stability under light and ability to absorb longer wavelength portion of solar spectrum. For amorphous silicon/ nanocrystalline silicon double junction solar cell 14.7% efficiency has been achieved in small area and 13.5% for large area modules internationally. The device quality nanocrystalline silicon films have been fabricated by RF and VHF PECVD methods at IACS. Detailed characterizations of the materials have been done. Nanocrystalline films with low defect density and high stability have been developed and used as absorber layer of solar cells.

  2. De-confinement in small systems: Clustering of color sources in high multiplicity p¯p collisions at s = 1.8TeV

    NASA Astrophysics Data System (ADS)

    Gutay, L. J.; Hirsch, A. S.; Scharenberg, R. P.; Srivastava, B. K.; Pajares, C.

    2015-12-01

    It is shown that de-confinement can be achieved in high multiplicity nonjet p¯p collisions at s = 1.8TeV Fermi National Accelerator Laboratory (FNAL- E735) experiment. Previously, the evidence for de-confinement was demonstrated by the constant freeze out energy density in high multiplicity events. In this paper, we use the same but analyze the transverse momentum spectrum in the framework of the clustering of color sources. This frame work naturally predicts the reduction in the charged particle multiplicity with respect to the value expected from the number of independent strings. The charged particle pseudorapidity densities in the range 7.0 ≤≤ 26.0 are considered. Results are presented for both thermodynamic and transport properties. The initial temperature and energy density are obtained from the data via the color reduction factor F(ξ) and the associated string density parameter ξ. The Bjorken ideal fluid description of the QGP, when modified by the color reduction factor and the trace anomaly Δ is in remarkable agreement with the lattice quantum chromo dynamics (LQCD) simulations. The energy density (ɛ/T4) ˜ 11.5 for ˜ 25.0 is close to the value for 0-10% central events in Au+Au collisions at sNN = 200GeV. The shear viscosity to entropy density ratio (η/s) is ˜0.2 at the transition temperature of 167MeV. The result for the trace anomaly Δ is in excellent agreement with LQCD simulations. These results confirm our earlier observation that the de-confined state of matter was created in high multiplicity events in p¯p collisions at s = 1.8TeV.

  3. Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory.

    PubMed

    Paier, Joachim; Kropp, Thomas; Penschke, Christopher; Sauer, Joachim

    2013-01-01

    By virtue of periodic density functional theory, we investigate structure and thermodynamic stability of (VO)k and (VO2)k (k = 1, 2, 3) clusters deposited on the CeO2(111) surface, which serve as models for the very active sub-monolayer vanadia catalyst on a ceria support. We find V always completely oxidized (oxidation state +5) and coordinated to four O atoms. As a consequence, Ce4+ is (partially) reduced to Ce3+. Thus, localized Ce-4f states are populated, which requires an onsite U-term (PBE+U) to avoid over-delocalization off-electrons. Importantly, trimers of VO2 were found to be extraordinarily stable (agglomeration energy: -1.68 eV), whereas aggregation of VO species on CeO2(111) is thermodynamically clearly unfavourable (agglomeration energy: 3.45 eV). As a consequence a large area of the VnOm phase diagram (for relevant temperatures) is dominated by the VO2 trimer. The latter is less active towards reduction/oxidation than the active monomer and dimer of VO2, which are not present in the phase diagram at all, although directly observed by recent STM measurements. This suggests that kinetic effects hinder VO2 to grow into larger oligomers. The lowest migration energy barrier we found is as high as 1.95 eV, which indicates that adsorbed monomeric VO2 is "kinetically locked" at low temperatures and explains why monomers are stabilized on the ceria surface. PMID:24015586

  4. NASA EPSCoR Nebraska Preparation Grant: Year 1. Research Cluster: Small Aircraft Transportation System/Nebraska Implementation Template (SATS-NIT)

    NASA Technical Reports Server (NTRS)

    Bartle, John R.; Bowen, Brent D.; Gogos, George; Hinton, David W.; Holmes, Bruce J.; Lehrer, Henry R.; Moussavi, Massoum; Reed, B. J.; Schaaf, Michaela M.; Smith, Russell L.

    2000-01-01

    NASA, the U.S. Department of Transportation/Federal Aviation Administration, industry stakeholders, and academia have joined forces to pursue the NASA National General Aviation Roadmap leading to a Small Aircraft Transportation System (SATS). This strategic undertaking has a 25-year goal to improve air access and bring next-generation technologies to small communities. The envisioned outcome is to improve travel between remote communities and transportation centers in urban areas by utilizing the nation's 5,400 public use general aviation airports. To facilitate this initiative, SATS stakeholders must plan, coordinate, and implement a comprehensive upgrade of public infrastructure within the framework of the national air transportation system. Ultimately, SATS may permit tripling aviation system throughput capacity by tapping the under-utilized airspace and general aviation facilities. The SATS investments, which begin in FY 2001, are designed to support the national goal of doorstep-to-destination travel at four times the speed of highways for the nation's suburban, rural, and remote communities.

  5. Clustering in bubbly liquids

    NASA Astrophysics Data System (ADS)

    Figueroa, Bernardo; Zenit, Roberto

    2004-11-01

    We are conducting experiments to determine the amount of clustering that occurs when small gas bubbles ascend in clean water. In particular, we are interested in flows for which the liquid motion around the bubbles can be described, with a certain degree of accuracy, using potential flow theory. This model is applicable for the case of bubbly liquids in which the Reynolds number is large and the Weber number is small. To clearly observe the formation of bubble clusters we propose the use of a Hele-Shaw-type channel. In this thin channel the bubbles cannot overlap in the depth direction, therefore the identification of bubble clusters cannot be misinterpreted. Direct video image analysis is performed to calculate the velocity and size of the bubbles, as well as the formation of clusters. Although the walls do affect the motion of the bubbles, the clustering phenomena does occur and has the same qualitative behavior as in fully three-dimensional flows. A series of preliminary measurements are presented. A brief discussion of our plans to perform PIV measurements to obtain the liquid velocity fields is also presented.

  6. Upgrading Metallurgical-Grade Silicon

    NASA Technical Reports Server (NTRS)

    Woerner, L. M.; Moore, E. B.

    1985-01-01

    Closed-loop process produces semiconductor-grade silicon. Metallurgical-grade silicon converted to ultrapure silicon by reacting with hydrogen and silicon tetrahalide to form trihalosilane, purifying this intermediate and again decomposing to high purity silicon in third stage. Heterogeneously and homogeneously nucleated polycrystalline silicon used in semiconductor device applications and in silicon photovoltaic solar cell fabrication.

  7. Silicon Micromachining

    NASA Astrophysics Data System (ADS)

    Elwenspoek, Miko; Jansen, Henri V.

    2004-08-01

    This comprehensive book provides an overview of the key techniques used in the fabrication of micron-scale structures in silicon. Recent advances in these techniques have made it possible to create a new generation of microsystem devices, such as microsensors, accelerometers, micropumps, and miniature robots. The authors underpin the discussion of each technique with a brief review of the fundamental physical and chemical principles involved. They pay particular attention to methods such as isotropic and anisotropic wet chemical etching, wafer bonding, reactive ion etching, and surface micromachining. There is a special section on bulk micromachining, and the authors also discuss release mechanisms for movable microstructures. The book is a blend of detailed experimental and theoretical material, and will be of great interest to graduate students and researchers in electrical engineering and materials science whose work involves the study of micro-electromechanical systems (MEMS).

  8. Thin silicon solar cells

    SciTech Connect

    Hall, R.B.; Bacon, C.; DiReda, V.; Ford, D.H.; Ingram, A.E.; Cotter, J.; Hughes-Lampros, T.; Rand, J.A.; Ruffins, T.R.; Barnett, A.M.

    1992-12-01

    The silicon-film design achieves high performance by using a dun silicon layer and incorporating light trapping. Optimally designed thin crystalline solar cells (<50 microns thick) have performance advantages over conventional thick devices. The high-performance silicon-film design employs a metallurgical barrier between the low-cost substrate and the thin silicon layer. Light trapping properties of silicon-film on ceramic solar cells are presented and analyzed. Recent advances in process development are described here.

  9. Communication: dynamical embedding: correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region.

    PubMed

    Gao, Yi; Neuhauser, Daniel

    2013-05-14

    We show how to obtain the correct electronic response of a large system by embedding; a small region is propagated by TDDFT (time-dependent density functional theory) simultaneously with a classical electrodynamics evolution using the Near-Field method over a larger external region. The propagations are coupled through a combined time-dependent density yielding a common Coulomb potential. We show that the embedding correctly describes the plasmonic response of a Mg(0001) slab and its influence on the dynamical charge transfer between an adsorbed H2O molecule and the substrate, giving the same spectral shape as full TDDFT (similar plasmon peak and molecular-dependent differential spectra) with much less computational effort. The results demonstrate that atomistic embedding electrodynamics is promising for nanoplasmonics and nanopolaritonics. PMID:23676021

  10. Communication: Dynamical embedding: Correct quantum response from coupling TDDFT for a small cluster with classical near-field electrodynamics for an extended region

    SciTech Connect

    Gao Yi; Neuhauser, Daniel

    2013-05-14

    We show how to obtain the correct electronic response of a large system by embedding; a small region is propagated by TDDFT (time-dependent density functional theory) simultaneously with a classical electrodynamics evolution using the Near-Field method over a larger external region. The propagations are coupled through a combined time-dependent density yielding a common Coulomb potential. We show that the embedding correctly describes the plasmonic response of a Mg(0001) slab and its influence on the dynamical charge transfer between an adsorbed H{sub 2}O molecule and the substrate, giving the same spectral shape as full TDDFT (similar plasmon peak and molecular-dependent differential spectra) with much less computational effort. The results demonstrate that atomistic embedding electrodynamics is promising for nanoplasmonics and nanopolaritonics.

  11. Silicon: the health benefits of a metalloid.

    PubMed

    Martin, Keith R

    2013-01-01

    Silicon is the second most abundant element in nature behind oxygen. As a metalloid, silicon has been used in many industrial applications including use as an additive in the food and beverage industry. As a result, humans come into contact with silicon through both environmental exposures but also as a dietary component. Moreover, many forms of silicon, that is, Si bound to oxygen, are water-soluble, absorbable, and potentially bioavailable to humans presumably with biological activity. However, the specific biochemical or physiological functions of silicon, if any, are largely unknown although generally thought to exist. As a result, there is growing interest in the potential therapeutic effects of water-soluble silica on human health. For example, silicon has been suggested to exhibit roles in the structural integrity of nails, hair, and skin, overall collagen synthesis, bone mineralization, and bone health and reduced metal accumulation in Alzheimer's disease, immune system health, and reduction of the risk for atherosclerosis. Although emerging research is promising, much additional, corroborative research is needed particularly regarding speciation of health-promoting forms of silicon and its relative bioavailability. Orthosilicic acid is the major form of bioavailable silicon whereas thin fibrous crystalline asbestos is a health hazard promoting asbestosis and significant impairment of lung function and increased cancer risk. It has been proposed that relatively insoluble forms of silica can also release small but meaningful quantities of silicon into biological compartments. For example, colloidal silicic acid, silica gel, and zeolites, although relatively insoluble in water, can increase concentrations of water-soluble silica and are thought to rely on specific structural physicochemical characteristics. Collectively, the food supply contributes enough silicon in the forms aforementioned that could be absorbed and significantly improve overall human health

  12. Twenty years of experience with particulate silicone in plastic surgery.

    PubMed

    Planas, J; del Cacho, C

    1992-01-01

    The use of particulate silicone in plastic surgery involves the introduction of solid silicone into the body. The silicone is in small pieces in order for it to adapt to the shape of the defect. This way large quantities can be introduced through small incisions. It is also possible to distribute the silicone particles from outside the skin to make the corrections more regular. This method has been very useful for correcting post-traumatic depressions in the face and all areas where the depression has a rigid back support. We consider it the treatment of choice for correcting the funnel chest deformity. PMID:1734631

  13. Silicon production in a fluidized bed reactor

    NASA Technical Reports Server (NTRS)

    Rohatgi, N. K.

    1986-01-01

    Part of the development effort of the JPL in-house technology involved in the Flat-Plate Solar Array (FSA) Project was the investigation of a low-cost process to produce semiconductor-grade silicon for terrestrial photovoltaic cell applications. The process selected was based on pyrolysis of silane in a fluidized-bed reactor (FBR). Following initial investigations involving 1- and 2-in. diameter reactors, a 6-in. diameter, engineering-scale FBR was constructed to establish reactor performance, mechanism of silicon deposition, product morphology, and product purity. The overall mass balance for all experiments indicates that more than 90% of the total silicon fed into the reactor is deposited on silicon seed particles and the remaining 10% becomes elutriated fines. Silicon production rates were demonstrated of 1.5 kg/h at 30% silane concentration and 3.5 kg/h at 80% silane concentration. The mechanism of silicon deposition is described by a six-path process: heterogeneous deposition, homogeneous decomposition, coalescence, coagulation, scavenging, and heterogeneous growth on fines. The bulk of the growth silicon layer appears to be made up of small diameter particles. This product morphology lends support to the concept of the scavenging of homogeneously nucleated silicon.

  14. Giant Raman gain in silicon nanocrystals

    PubMed Central

    Sirleto, Luigi; Antonietta Ferrara, Maria; Nikitin, Timur; Novikov, Sergei; Khriachtchev, Leonid

    2012-01-01

    Nanostructured silicon has generated a lot of interest in the past decades as a key material for silicon-based photonics. The low absorption coefficient makes silicon nanocrystals attractive as an active medium in waveguide structures, and their third-order nonlinear optical properties are crucial for the development of next generation nonlinear photonic devices. Here we report the first observation of stimulated Raman scattering in silicon nanocrystals embedded in a silica matrix under non-resonant excitation at infrared wavelengths (~1.5 μm). Raman gain is directly measured as a function of the silicon content. A giant Raman gain from the silicon nanocrystals is obtained that is up to four orders of magnitude greater than in crystalline silicon. These results demonstrate the first Raman amplifier based on silicon nanocrystals in a silica matrix, thus opening new perspectives for the realization of more efficient Raman lasers with ultra-small sizes, which would increase the synergy between electronic and photonic devices. PMID:23187620

  15. Fluidized-Bed Cleaning of Silicon Particles

    NASA Technical Reports Server (NTRS)

    Rohatgi, Naresh K.; Hsu, George C.

    1987-01-01

    Fluidized-bed chemical cleaning process developed to remove metallic impurities from small silicon particles. Particles (250 micrometer in size) utilized as seed material in silane pyrolysis process for production of 1-mm-size silicon. Product silicon (1 mm in size) used as raw material for fabrication of solar cells and other semiconductor devices. Principal cleaning step is wash in mixture of hydrochloric and nitric acids, leaching out metals and carrying them away as soluble chlorides. Particles fluidized by cleaning solution to assure good mixing and uniform wetting.

  16. Clusters in storage rings

    SciTech Connect

    Hvelplund, P.; Andersen, J. U.; Hansen, K.

    1999-01-15

    Anions of fullerenes and small metal clusters have been stored in the storage rings ASTRID and ELISA. Decays on a millisecond time scale are due to electron emission from metastable excited states. For the fullerenes the decay curves have been interpreted in terms of thermionic emission quenched by radiative cooling. The stored clusters were heated by a Nd:YAG laser resulting in increased emission rates. With an OPO laser this effect was used to study the wavelength dependence of the absorption of light in hot C{sub 60}{sup -} ion molecules.

  17. Rate limiting mechanism of transition metal gettering in multicrystalline silicon

    SciTech Connect

    McHugo, S.A.; Thompson, A.C.; Imaizumi, M.; Hieslmair, H.; Weberr, E.R.

    1997-07-01

    The authors have performed studies on multicrystalline silicon used for solar cells in the as-grown state and after a series of processing and gettering steps. The principal goal of this work is to determine the rate limiting step for metal impurity gettering from multicrystalline silicon with an emphasis on the release of impurities from structural defects. Synchrotron-based x-ray fluorescence mapping was used to monitor the release process. Copper and nickel impurities were found to reside primarily at dislocations in the as-grown state of the material. Short annealing treatments rapidly dissolved the impurity agglomerates. Based on these results and modeling of the dissolution process, copper and nickel is in the form of small agglomerates (< 10 nm) clustered together over micron-scale regions in the as-grown material. Aluminum gettering further disintegrated the agglomerates to below the sensitivity of the system, 2--5 nm in radii. No significant barrier to release of copper or nickel from dislocations was observed.

  18. Buried oxide layer in silicon

    DOEpatents

    Sadana, Devendra Kumar; Holland, Orin Wayne

    2001-01-01

    A process for forming Silicon-On-Insulator is described incorporating the steps of ion implantation of oxygen into a silicon substrate at elevated temperature, ion implanting oxygen at a temperature below 200.degree. C. at a lower dose to form an amorphous silicon layer, and annealing steps to form a mixture of defective single crystal silicon and polycrystalline silicon or polycrystalline silicon alone and then silicon oxide from the amorphous silicon layer to form a continuous silicon oxide layer below the surface of the silicon substrate to provide an isolated superficial layer of silicon. The invention overcomes the problem of buried isolated islands of silicon oxide forming a discontinuous buried oxide layer.

  19. Removing Chlorides From Metallurgical-Grade Silicon

    NASA Technical Reports Server (NTRS)

    Breneman, W. C.; Coleman, L. M.

    1982-01-01

    Process for making low-cost silicon for solar cells is further improved. Silane product recycled to feed stripper column converts some of heavy impurities to volatile ones that pass off at top of column with light wastes. Impurities--chlorides of arsenic, phosphorus, and boron-would otherwise be carried to subsequent distillations where they would be difficult to remove. Since only a small amount of silane is recycled, silicon production efficiency remains high.

  20. Photoelectron spectroscopy of cluster anions: In search of building blocks for cluster-assembled materials

    NASA Astrophysics Data System (ADS)

    Grubisic, Andrej

    A combination of mass spectrometry, anion photoelectron spectroscopy and theory were employed to study the electronic, geometric and reactive properties of a number of different cluster systems. A special emphasis was placed on scouting for those particular cluster compositions that show signs of enhanced stability. Those clusters could potentially be used as building blocks of cluster-assembled materials. The studied systems include aluminum hydrides, lanthanide-silicon mixed cluster, platinum-lead clusters and Al13 -. Among aluminum hydrides an entire family of previously unknown closo-alanes with a general formula AlnHn+2 (4 ≤ n ≤ 8) had been discovered. They exhibit signs of substantial stability and are shown to follow the Wade's rule for closo-alanes (Chapter 3). In the studies of lanthanide-silicon, LnSin- (3 ≤ n ≤ 13) clusters, lanthanide atoms were observed to adopt low oxidation numbers even in the presence of a strongly interacting silicon environment. The implied limited participation of lanthanide atoms' f-electrons in bonding with the silicon stands in stark contrast to the d-electrons of the transition metal atoms. The result raises prospects for magnetic, silicon-based clusters (Chapter 4). A series of reactive studies of Al13- a well-known magic cluster, and Aln- cluster anions in general were conducted to better understand their size-specific behavior. Size-selective etching of Al11- and Al12- by NH3 has been attributed to a diminished barrier for conversion of a physisorbed precursor into the chemisorbed adduct in case of these two clusters. Al13- shows few signs of reactivity. The well-documented inertness of Al13- towards O 2 has been traced back to the triplet state of oxygen. Due to the need to conserve spin along the reaction coordinate, the number of viable reaction channels that have a low barrier is greatly reduced (Chapter 5). Lastly, a building block of a recently synthesized cluster-assembled material, (Pt Pb 12)2-, was studied