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Sample records for small silicon clusters

  1. Structural Trends of Small Silicon Clusters

    NASA Astrophysics Data System (ADS)

    Ho, K. M.; Pan, B. C.; Wacker, J. G.; Wang, C. Z.; Turner, D. E.; Deaven, D.

    1997-03-01

    We have performed a systematic search for the low energy structures of silicon clusters in the range from Si_10 to Si_20 using a recently developed genetic algorithm. Our results revealed the structural motif for the elongated clusters observed in mobility experiments. We also observe the beginning of another competing family for clusters larger than Si_17.

  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. 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

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. 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.

  9. Structures of medium-sized silicon clusters

    NASA Astrophysics Data System (ADS)

    Ho, Kai-Ming; Shvartsburg, Alexandre A.; Pan, Bicai; Lu, Zhong-Yi; Wang, Cai-Zhuang; Wacker, Jacob G.; Fye, James L.; Jarrold, Martin F.

    1998-04-01

    Silicon is the most important semiconducting material in the microelectronics industry. If current miniaturization trends continue, minimum device features will soon approach the size of atomic clusters. In this size regime, the structure and properties of materials often differ dramatically from those of the bulk. An enormous effort has been devoted to determining the structures of free silicon clusters. Although progress has been made for Sin with n < 8, theoretical predictions for larger clusters are contradictory and none enjoy any compelling experimental support. Here we report geometries calculated for medium-sized silicon clusters using an unbiased global search with a genetic algorithm. Ion mobilities determined for these geometries by trajectory calculations are in excellent agreement with the values that we measure experimentally. The cluster geometries that we obtain do not correspond to fragments of the bulk. For n = 12-18 they are built on a structural motif consisting of a stack of Si9 tricapped trigonal prisms. For n >= 19, our calculations predict that near-spherical cage structures become the most stable. The transition to these more spherical geometries occurs in the measured mobilities for slightly larger clusters than in the calculations, possibly because of entropic effects.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. Nucleation in small scale multicrystalline silicon ingots

    NASA Astrophysics Data System (ADS)

    Brynjulfsen, I.; Arnberg, L.; Autruffe, A.

    2012-12-01

    Small scale solidification experiments were performed in order to study nucleation mechanisms of solar cell silicon. Ingots were grown in a Bridgman furnace; with a high rate (5 cm/min), inducing dendrite-like grains; and at a slow rate (0.2 mm/min), simulating the common slow crystal growth process. Two types of silicon were used, polysilicon and compensated material. The results showed that for the early stages of silicon solidification, the compensated material behaves similar to the polysilicon. A high undercooling of 11±3 K was obtained for one of the fast cooled experiments. This suggests that Si3N4-coating is not the important factor for nucleation, but Si3N4-precipitates in the melt could contribute as inoculants. Grains with similar orientation were observed for both the solidification rates, which indicates that the most important issue for grain growth selection in PV silicon is control of the vertical growth, rather than nucleation substrates.

  15. Determination of the Structures of Silicon and Metal Doped Silicon Clusters

    NASA Astrophysics Data System (ADS)

    Lyon, Jonathan T.; Fielicke, Andre; Janssens, Ewald; Lievens, Peter

    2014-06-01

    Strongly bound clusters are often used as convenient models for bulk material. Silicon clusters are particularly interesting due to their importance in the electronics industry. We perform experimental IR multiple photon dissociation spectroscopy in the gas-phase, which makes use of a free electron laser, and compare the results with that predicted by density functional and MP2 theory calculations. Comparison of the vibrational spectra with that predicted by theoretical calculations for several structural isomers for each cluster size leads to accurate structural assignments. Here, we present our results for silicon clusters, and compare the structures with those of select transition metal doped SinM clusters. Of particular interest is the transition from exohedral to endoheral metal doped silicon clusters and how the transition size changes for different metal dopant atoms. Journal of Chemical Physics 2012, 136, 064301 e.g., ChemPhysChem 2014, 15, 328.

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

    NASA Astrophysics Data System (ADS)

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

    2015-05-01

    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 SiO2. 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.

  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. Comparison of defect formations in solar silicon growth from small random and large oriented seeds

    NASA Astrophysics Data System (ADS)

    Hsieh, C. C.; Wu, Y. C.; Lan, A.; Hsu, H. P.; Hsu, C.; Lan, C. W.

    2015-06-01

    The growth of solar silicon ingots by directional solidification using small random (chips) and large oriented (mono-chucks) seeds was carried out, and the defect formations using the ingots grown from the different seeds were compared. To have a similar growth environment, the seeds were placed side by side in the same crucible for the growth. It was observed that the silicon grown from small chips was more vulnerable to carbide precipitation, but the propagation of dislocation clusters was mitigated due to the existence of grain boundaries. On the other hand, the dislocation clusters could easily propagate in the mono-crystalline regime. As a result, as the ingot grew higher, more and larger dislocation clusters were found in the ingot from the large oriented seeds. Images from etched pits, photoluminescence, and minority lifetime were used for the comparison. Similar experiments were also carried in a commercial growth system, and the dislocation clusters in the growth from the small chip seeds were much less than that from the chuck seeds.

  20. Ferromagnetism in Silicon Single Crystals with Positively Charged Vacancy Clusters

    NASA Astrophysics Data System (ADS)

    Liu, Yu; Zhang, Xinghong; Yuan, Quan; Han, Jiecai; Zhou, Shengqiang; Song, Bo

    Defect-induced ferromagnetism provides an alternative for organic and semiconductor spintronics. Here, we investigated the magnetism in Silicon after neutron irradiation and try to correlate the observed magnetism to particular defects in Si. Commercially available p-type Si single crystal wafer is cut into pieces for performing neutron irradiations. The magnetic impurities are ruled out as they can not be detected by secondary ion mass spectroscopy. With positron annihilation lifetime spectroscopy, the positron trapping center corresponding to lifetime 375 ps is assigned to a kind of stable vacancy clusters of hexagonal rings (V6) and its concentration is enhanced by increasing neutron doses. After irradiation, the samples still show strong diamagnetism. The weak ferromagnetic signal in Si after irradiation enhances and then weakens with increasing irradiation doses. The saturation magnetization at room temperature is almost the same as that at 5 K. The X-ray magnetic circular dichroism further provides the direct evidence that Silicon is the origin of this ferromagnetism. Using first-principles calculations, it is found that positively charged V6 brings the spin polarization and the defects have coupling with each other. The work is financially supported by the Helmholtz Postdoc Programme (Initiative and Networking Fund, PD-146).

  1. Structure of small clusters of parahydrogen molecules

    SciTech Connect

    Guardiola, Rafael; Navarro, Jesus

    2006-08-15

    The ground state energies and the one-body densities of parahydrogen clusters have been systematically calculated by the diffusion Monte Carlo technique in steps of one molecule from 3 to 50 molecules. These calculations show that parahydrogen clusters exhibit a clear geometrical order which excludes any liquidlike structure. A definite confirmation of the magic size for the cluster with 13 molecules is also obtained.

  2. Performance of silicon pixel detectors at small track incidence angles for the ATLAS Inner Tracker upgrade

    NASA Astrophysics Data System (ADS)

    Viel, Simon; Banerjee, Swagato; Brandt, Gerhard; Carney, Rebecca; Garcia-Sciveres, Maurice; Hard, Andrew Straiton; Kaplan, Laser Seymour; Kashif, Lashkar; Pranko, Aliaksandr; Rieger, Julia; Wolf, Julian; Wu, Sau Lan; Yang, Hongtao

    2016-09-01

    In order to enable the ATLAS experiment to successfully track charged particles produced in high-energy collisions at the High-Luminosity Large Hadron Collider, the current ATLAS Inner Detector will be replaced by the Inner Tracker (ITk), entirely composed of silicon pixel and strip detectors. An extension of the tracking coverage of the ITk to very forward pseudorapidity values is proposed, using pixel modules placed in a long cylindrical layer around the beam pipe. The measurement of long pixel clusters, detected when charged particles cross the silicon sensor at small incidence angles, has potential to significantly improve the tracking efficiency, fake track rejection, and resolution of the ITk in the very forward region. The performance of state-of-the-art pixel modules at small track incidence angles is studied using test beam data collected at SLAC and CERN.

  3. 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…

  4. 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.

  5. On the structure of small lead clusters

    NASA Astrophysics Data System (ADS)

    Doye, J. P. K.; Hendy, S. C.

    2003-01-01

    We have located putative global minima for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic, as suggested previously. Rather, for N<40 the majority of structures are decahedral or hexagonal close-packed, and beyond this size the structures do not correspond to any of the structural forms commonly found in clusters. However, these latter clusters are not simply disordered. High symmetry, magic number clusters are still present, the most prominent of which is the 148-atom D_{3d} hexagonal barrel. We relate these structural preferences back to the form of the interactions.

  6. 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.

  7. Structural properties of small rhodium clusters

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    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.

  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. Structure and energetics of small iron clusters.

    PubMed

    Cervantes-Salguero, Keitel; Seminario, Jorge M

    2012-09-01

    Electronic properties of Fe(2-10) clusters and their ions are described by an all-electron ab initio density functional theory computational analysis using the Handy's OPTX exchange and the gradient-corrected correlation functional of Perdew, Burke and Ernzerhof with a triple-zeta valence basis set plus polarization functions. Ground state structures, magnetic moments, dissociation energies, binding energies, IR vibrational spectra, vertical and adiabatic ionization energies, and electron affinities are reported. Two possible states for Fe(2) which are separated by 81.54 meV are described as possible Fe(2), while the septet (ground state) yields an accurate bond distance (error of 0.02 Å); the nonet yields a precise vibrational frequency (error of 10.1 cm(-1)). Fe(2) binding energy (0.05 eV/atom error) more closely resembles experimental data than any other previously reported computational methods. In addition, the Fe(6) is found to be the most stable cluster within our set being analyzed. PMID:22466530

  12. Negative ion photoelectron spectroscopy of metal clusters, metal-organic clusters, metal oxides, and metal-doped silicon clusters

    NASA Astrophysics Data System (ADS)

    Zheng, Weijun

    affinity and thermodynamic stability was observed in the investigation of ZrO2 - and HfO2-. The studies of MnnO- revealed that addition of oxygen atom could change the magnetic momentum and magnetic coupling in the Mn clusters. The photoelectron spectra of CrSin- (n = 8--12) support the earlier theoretical calculations which found CrSi 12 to be an enhanced stability cluster with its chromium atom encapsulated inside a silicon cage and with its magnetic moment completely quenched by the effects of the surrounding cage. The preliminary results of GdSi n- show that GdSi4, GdSi6 and GdSi9 might be different from their counterparts.

  13. Ionization dynamics of small water clusters: Proton transfer rate

    NASA Astrophysics Data System (ADS)

    Tachikawa, Hiroto; Takada, Tomoya

    2016-08-01

    The surfaces of icy planets and comets are composed of frozen water (H2O), carbon dioxide (CO2), and methane (CH4). These surfaces are irradiated by solar wind and cosmic rays from the interstellar space and they cause ionization of surface molecules. In this report, the effects of ionization of cold water clusters have been investigated using a direct ab initio molecular dynamics (AIMD) method to elucidate the rate of proton transfer (PT) in cations of small water clusters (H2O)n (n = 2-7). After ionization of the water clusters, PT occurred in all the cluster cations, and dissociation of the OH radical occurred for n = 4-7. The time of PT decreased with increasing the cluster size at n = 2-5 and reached a limiting value at n = 6 and 7. The mechanism of the PT process in ionized water clusters was discussed based on the theoretical results.

  14. 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.

  15. Thermal stability of structure in small gold clusters

    NASA Astrophysics Data System (ADS)

    Goloven'ko, Zh. V.; Gafner, Yu. Ya.; Gafner, S. L.; Redel', L. V.

    2013-12-01

    Limits of thermal stability of the original fcc phase in gold clusters up to 3.5 nm in diameter have been studied. The simulation carried out by the molecular-dynamics method using a modified TB-SMA tight-binding potential has shown that in small Au clusters under the effect of the temperature factor there occurs a transition from the original fcc phase to other structural modifications, including those with a pentagonal symmetry. As the size of gold nanoparticles increases, the polytypic-transition temperature shifts toward the melting temperature of the cluster. The results obtained are compared with the data for copper and nickel nanoparticles with similar sizes. It has been shown that, in the case of nickel and copper clusters, it is the transition from the fcc phase into structures with a pentagonal symmetry, which are not found in the bulk state, that is the governing factor; the gold clusters demonstrate a much more intricate behavior.

  16. 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.

  17. 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.

  18. 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

  19. Ultra-small rhenium clusters supported on graphene.

    PubMed

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

    2015-03-28

    The adsorption of very small rhenium clusters (2-13 atoms) supported on graphene was studied by high-angle annular dark field-scanning transmission electron microscopy (HAADF-STEM). The atomic structure of the clusters was fully resolved with the aid of density functional theory 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.

  20. Facile Syntheses of Monodisperse Ultra-Small Au Clusters

    SciTech Connect

    Bertino, Massimo F.; Sun, Zhong-Ming; Zhang, Rui; Wang, Lai S.

    2006-11-02

    During our effort to synthesize the tetrahedral Au20 cluster, we found a facile synthetic route to prepare monodisperse suspensions of ultra-small Au clusters AuN (N<12) using diphosphine ligands. In our monophasic and single-pot synthesis, a Au precursor ClAu(I)PPh3 and a bidentate phosphine ligand P(Ph)2(CH2)MP(Ph)2 (Ph = phenyl) are dissolved in an organic solvent. Au(I) is reduced slowly by a borane-tert-butylamine complex to form Au clusters coordinated by the diphosphine ligand. The Au clusters are characterized by both high resolution mass spectrometry and UV-Vis absorption spectroscopy. We found that the mean cluster size obtained depends on the chain length M of the ligand. In particular, a single monodispersed Au11 cluster is obtained with the P(Ph)2(CH2)3P(Ph)2 ligand, whereas P(Ph)2(CH2)MP(Ph)2 ligands with M = 5 and 6 yield Au10 and Au8 clusters. The simplicity of our synthetic method makes it suitable for large-scale production of nearly monodisperse ultrasmall Au clusters. It is suggested that diphosphines provide a set of flexible ligands to allow size-controlled synthesis of Au nanoparticles.

  1. A Systematic Search for Structures, Stabilities, Electronic and Magnetic Properties of Silicon Doped Silver Clusters: Comparison with Pure Silver Clusters

    NASA Astrophysics Data System (ADS)

    Zhao, Ya-Ru; Zhang, Hai-Rong; Zhang, Mei-Guang; Zheng, Bao-Bing; Kuang, Xiao-Yu

    2013-05-01

    The geometric structures, stabilities, electronic and magnetic properties of silicon doped silver clusters AgnSi (n = 1 - 9) have been systematically investigated by using meta-generalized gradient approximation (meta-GGA) exchange correlation Tao-Perdew-Staroverov-Scuseria (TPSS) functional. Due to the sp3 hybridization, the lowest energy structures of doped clusters favour the threedimensional structure. The silicon atom prefers to be located at the surface of the host silver clusters. The isomers that correspond to high coordination numbers of the Si-Ag bonds are found to be more stable. By analyzing the relative stabilities, the results show that the quadrangular bipyramid Ag4Si structure is the most stable geometry for the AgnSi clusters. Meanwhile, the fragmentation energies, second-order difference of energies, difference of highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO gaps), and total magnetic moments exhibit pronounced even-odd alternations. The largest hardness difference (2:24 eV) exists between the clusters Ag4Si and Ag5, which illustrates that the corresponding Ag4Si cluster has dramatically enhanced chemical stability.

  2. 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.

  3. Physics of small metal clusters: Topology, magnetism, and electronic structure

    NASA Astrophysics Data System (ADS)

    Rao, B. K.; Jena, P.

    1985-08-01

    The electronic structure of small clusters of lithium atoms has been calculated using the self-consistent-field, molecular-orbital method. The exchange interaction is treated at the unrestricted Hartree-Fock level whereas the correlation is treated perturbatively up to second order by including pair excitations. This is done in two steps, one involving only the valence electrons and the other including all the electrons. A configuration-interaction calculation has also been done with all possible pair excitations. The equilibrium geometries of both the neutral and ionized clusters have been obtained by starting from random configurations and using the Hellmann-Feynman forces to follow the path of steepest descent to a minimum of the energy surface. The clusters of Li atoms each containing one to five atoms are found to be planar. The equilibrium geometry of a cluster is found to be intimately related to its electronic structure. The preferred spin configuration of a cluster has been found by minimizing the total energy of the cluster with respect to various spin assignments. The planar clusters are found to be less magnetic than expected by Hund's-rule coupling. For three-dimensional clusters, however, the magnetism is governed by Hund's rule. The effect of correlation has been found to have decisive influence on the equilibrium topology and magnetism of the clusters. The binding energy per atom, the energy of dissociation, and the ionization potential of the clusters are compared with experiment and with previous calculations. The physical origin of the magic numbers and the effect of the basis functions on the calculated properties have also been investigated.

  4. Stretching the threshold of reversible dynamics in silicon clusters: A case of carbon alloyed Si6

    NASA Astrophysics Data System (ADS)

    Nazrulla, Mohammed Azeezulla; Krishnamurty, Sailaja

    2016-09-01

    Silicon clusters with 3-50 atoms undergo isomerization/reversible dynamics or structural deformation at significantly lower temperatures of 350 K-500 K. Through Born Oppenheimer Molecular Dynamical (BOMD) simulations, the current study demonstrates that carbon alloying enhances the thermal stability of a silicon cluster. The study is carried out on a Si6 cluster which has been recently reported to undergo reversible dynamical movements using aberration-corrected transmission electron microscopy. Present BOMD simulations validate the experimentally observed reversible atomic displacements (reversible dynamical movements) at finite temperatures which are seen to persist nearly up to 2000 K. Carbon alloying of Si6 is seen to stretch the threshold of reversible dynamics from 200 K to 600 K depending upon the alloying concentration of carbon in the cluster.

  5. Theoretical study of the photoabsorption spectrum of small chromium clusters

    NASA Astrophysics Data System (ADS)

    Martínez, J. I.; Alonso, J. A.

    2007-11-01

    The photoabsorption spectra of CrN (N=2-11) clusters have been calculated using the time-dependent density functional theory. Different approximations for exchange and correlation lead to a similar picture for the spectra. Small chromium clusters show a dimerization effect that controls the initial growth of the clusters up to N=11 . This effect consists in the formation of robust Cr2 dimers with a strong bond and an unusually short bond length. The dimerization effect becomes reflected in the high-energy part of the absorption spectra: An excitation peak appears at energies near 20eV , and its intensity increases each time a new Cr dimer forms in the structure as the cluster grows. However, experimental detection of this effect will be hard because of the competition from ionization.

  6. Theoretical Study of Chemisorption on Small Palladium Clusters

    NASA Astrophysics Data System (ADS)

    Hira, Ajit; Naranjo, Frank; Munoz, Felipe; Jaramillo, Danelle

    2015-03-01

    We continue our interest in the chemisorption of different atomic and molecular species on small clusters of metallic elements, by examining the interactions of H, H2, Li and O adsorbates with Pdn clusters (n = 2 thru 20). Transition-metal clusters are specially suited for the study of quantum size effects and for formation of metallic states, and are ideal candidates for catalytic processes. Hybrid ab initio methods of quantum chemistry (particularly the DFT-B3LYP model) are used to derive optimal geometries for the clusters of interest. We compare calculated binding energies, bond-lengths, ionization potentials, electron affinities and HOMO-LUMO gaps for the clusters. Of particular interest are the comparisons of binding strengths at the three important types of sites: edge (E), hollow (H), on-top (T), threefold sites and fourfold sites. Effects of crystal symmetries corresponding to the bulk structures are investigated. The capacity of Pd clusters to adsorb H atoms will be compared to Ni clusters. Research Supported by National Science Foundation.

  7. Structures of small mixed krypton-xenon clusters.

    PubMed

    Nagasaka, Masanari; Kosugi, Nobuhiro; Rühl, Eckart

    2012-06-21

    Structures of small mixed krypton-xenon clusters of different compositions with an average size of 30-37 atoms are investigated. The Kr 3d(5/2) and Xe 4d(5/2) surface core level shifts and photoelectron intensities originating from corner, edge, and face/bulk sites are analyzed by using soft x-ray photoelectron spectroscopy. Structural models are derived from these experiments, which are confirmed by theoretical simulation taking induced dipole interactions into account. It is found that one or two small Xe cores are partly embedded in the surface of the Kr clusters. These may grow and merge leading to a phase separation between the two rare gas moieties in mixed clusters with increasing the Xe content.

  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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    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 < Ni < 150) and temperatures (0.65 < T/Tm < 1). Self-interstitial clusters above a critical size (Ni ˜ 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.

  11. 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)].

  12. 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.

  13. Silicon decorated cone shaped carbon nanotube clusters for lithium ion battery anodes.

    PubMed

    Wang, Wei; Ruiz, Isaac; Ahmed, Kazi; Bay, Hamed Hosseini; George, Aaron S; Wang, Johnny; Butler, John; Ozkan, Mihrimah; Ozkan, Cengiz S

    2014-08-27

    In this work, we report the synthesis of an three-dimensional (3D) cone-shape CNT clusters (CCC) via chemical vapor deposition (CVD) with subsequent inductively coupled plasma (ICP) treatment. An innovative silicon decorated cone-shape CNT clusters (SCCC) is prepared by simply depositing amorphous silicon onto CCC via magnetron sputtering. The seamless connection between silicon decorated CNT cones and graphene facilitates the charge transfer in the system and suggests a binder-free technique of preparing lithium ion battery (LIB) anodes. Lithium ion batteries based on this novel 3D SCCC architecture demonstrates high reversible capacity of 1954 mAh g(-1) and excellent cycling stability (>1200 mAh g(-1) capacity with ≈ 100% coulombic efficiency after 230 cycles).

  14. 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.

  15. Collision induced fragmentation of small ionic argon clusters

    NASA Astrophysics Data System (ADS)

    Barat, M.; Brenot, J. C.; Fayeton, J. A.; Picard, Y. J.

    2002-07-01

    The mechanisms of collision induced fragmentation of small Arn+ (n=2-9) clusters are investigated in the 100 eV center-of-mass energy range. The velocity vectors of the fragments are measured in a multicoincidence experiment for two- and three-body fragmentation. The relative role of the two basic dynamics, electronic transitions, and momentum transfer in binary collisions is evaluated. The structure of the clusters deeply influences the type of mechanism. This is clearly the case of Ar3+ for which a specific impulsive process called "diatom" mechanism plays an important part in the fragmentation of one isomer.

  16. 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.

  17. Rotation of methane molecules in dimers and small clusters.

    PubMed

    Hoshina, Hiromichi; Skvortsov, Dmitri; Slipchenko, Mikhail N; Sartakov, Boris G; Vilesov, Andrey F

    2015-08-28

    This work reports on the study of the internal rotation of methane molecules in small clusters containing up to about five molecules. The clusters were assembled in helium droplets at T = 0.38 K by successive capture of single methane molecules and studied by infrared laser spectroscopy of the fundamental CH4 ν3 vibration around 3030 cm(-1). The spectra demonstrate well resolved structure due to internal rotation of the constituent molecules in the clusters. The most resolved spectrum for the dimers shows characteristic splitting of the lines due to anisotropic intermolecular interaction. The magnitude of the splitting is found to be in a good quantitative agreement with the recent theoretical anisotropic intermolecular potentials. PMID:26328841

  18. 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

  19. Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters

    NASA Astrophysics Data System (ADS)

    Zhang, Shuai; Wang, Zhi-Peng; Lu, Cheng; Wang, Chong; Li, Gen-Quan

    2014-09-01

    The equilibrium geometries, relative stabilities, growth patterns, and electronic properties of magnesium-doped silicon clusters Mg2Sin (n = 1 - 11) have been systematically investigated at the B3LYP/6-311G (d) level. A large number of initial configurations are optimized and the lowestenergy stable geometries of Mg2Sin (n = 1 - 11) clusters with different spin multiplicities are determined. The results indicate that the most stable configurations for Mg2Sin clusters favor the threedimensional structures at n = 3 - 11. The analyses of the averaged binding energies, fragmentation energies, second-order energy difference, and HOMO-LUMO gaps suggest that the Mg2Si4 and Mg2Si6 clusters have the stronger relative stability, and magnesium atoms doping enhances the chemical activity of the silicon framework. The natural population and natural electronic configuration analyses show that the charge transfer occurs from the 3s orbital of the magnesium atoms to the silicon atoms and 3p orbital of the magnesium atoms

  20. 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.

  1. 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.

  2. 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.

  3. 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

  4. Bulk damage effects in irradiated silicon detectors due to clustered divacancies

    NASA Astrophysics Data System (ADS)

    Gill, K.; Hall, G.; MacEvoy, B.

    1997-07-01

    High resistivity silicon particle detectors will be used extensively in experiments at the future CERN Large Hadron Collider. The detectors will be exposed to particle fluences equivalent to ˜1014 (1 MeV neutrons)/cm2, causing significant atomic displacement damage. A model has been developed to estimate the evolution of defect concentrations and the electrical behavior of irradiated silicon detectors using Shockley-Read-Hall (SRH) semiconductor statistics. The observed increases in leakage current and doping concentration changes can be described well after 60Co-gamma irradiation but less well after fast neutron irradiation. A possible non-SRH mechanism is considered, based on the hypothesis of charge transfer between clustered divacancy defects in neutron damaged silicon detectors. This leads to a large enhancement over the SRH prediction for V2 acceptor state occupancy and carrier generation rate which may resolve the discrepancy between the model and neutron damage data.

  5. 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

  6. Deceptive Signals of Phase Transitions in Small Magnetic Clusters

    NASA Astrophysics Data System (ADS)

    Stamerjohanns, Heinrich; Mülken, Oliver; Borrmann, Peter

    2002-02-01

    We present an analysis of the thermodynamic properties of small transition-metal clusters and show how the commonly used indicators of phase transitions such as peaks in the specific heat or magnetic susceptibility can lead to deceptive interpretations of the underlying physics. The analysis of the distribution of zeros of the canonical partition function in the whole complex temperature plane reveals the nature of the transition. We show that signals in the magnetic susceptibility at positive temperatures have their origin at zeros lying at negative temperatures.

  7. 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.

  8. 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

  9. 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.

  10. A Bayesian approach to the classification and analysis of silicon clusters

    NASA Astrophysics Data System (ADS)

    Carter-Schwendler, Carl; Subbaswamy, K. R.

    1997-03-01

    A relatively large database of locally stable 15- and 16-atom silicon clusters is analyzed to reveal attributes characteristic of low-energy isomers. We generate the structures with the help of a real-space genetic algorithm similar to that of Deaven and Ho(D. M. Deaven and K. M. Ho, Molecular geometry optimization with a genetic algorithm. Phys. Rev. Lett. 75), 288 (1995)., using a transferable, tight-binding scheme of Menon and Subbaswamy.(Madhu Menon and K. R. Subbaswamy, Transferable nonorthogonal tight-binding scheme for silicon. Phys. Rev. B 50), 11 577 (1994). The characteristics are then processed with AutoClass,(Robin Hanson, John Stutz, and Peter Cheeseman, Bayesian classification theory. Technical Report FIA-90-12-7-01, NASA Ames Research Center, Artificial Intelligence Branch, (May 1991).) an unsupervised Bayesian classification scheme, to identify families of clusters. Implications for a systematic study with increasing cluster size and for identifying particularly stable (i.e., unreactive) clusters will be examined. For more information see ěrb+http://www.pa.uky.edu/ schwendler+.

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. Small-scale, self-propagating combustion realized with on-chip porous silicon.

    PubMed

    Piekiel, Nicholas W; Morris, Christopher J

    2015-05-13

    For small-scale energy applications, energetic materials represent a high energy density source that, in certain cases, can be accessed with a very small amount of energy input. Recent advances in microprocessing techniques allow for the implementation of a porous silicon energetic material onto a crystalline silicon wafer at the microscale; however, combustion at a small length scale remains to be fully investigated, particularly with regards to the limitations of increased relative heat loss during combustion. The present study explores the critical dimensions of an on-chip porous silicon energetic material (porous silicon + sodium perchlorate (NaClO4)) required to propagate combustion. We etched ∼97 μm wide and ∼45 μm deep porous silicon channels that burned at a steady rate of 4.6 m/s, remaining steady across 90° changes in direction. In an effort to minimize the potential on-chip footprint for energetic porous silicon, we also explored the minimum spacing between porous silicon channels. We demonstrated independent burning of porous silicon channels at a spacing of <40 μm. Using this spacing, it was possible to have a flame path length of >0.5 m on a chip surface area of 1.65 cm(2). Smaller porous silicon channels of ∼28 μm wide and ∼14 μm deep were also utilized. These samples propagated combustion, but at times, did so unsteadily. This result may suggest that we are approaching a critical length scale for self-propagating combustion in a porous silicon energetic material.

  16. 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

  17. 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.

  18. 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.

  19. Iron wheels on silicon: wetting behavior and electronic structure of adsorbed organostannoxane clusters.

    PubMed

    Frehill, F; Schulte, K H G; Martin, C P; Wang, L; Patel, S; Purton, J A; Vos, J G; Moriarty, P

    2004-07-20

    Atomic force microscopy and synchrotron radiation (SR) spectroscopy have been used to study the wetting behavior and electronic structure of thin films of a novel organometallic cluster--[BuSn(O)OC(O)Fc]6 ("Fc" = ferrocenyl)--on silicon substrates. This cluster comprises six ferrocene units connected to a stannoxane central core--"an iron wheel on a tin drum" (V. Chandrasekhar; et al. Angew. Chem., Int. Ed. 2000, 39, 1833). Thin films spin-cast onto native oxide-terminated silicon readily dewet the substrate. We have utilized advanced image analysis techniques based on Minkowski functionals to provide a detailed quantitative analysis of the morphology of the stannoxane overlayers. This analysis shows that the dewetting patterns are rather far removed from those expected to arise from a simple Poisson distribution of centers, and we discuss the implications of this finding in terms of nucleated and spinodal dewetting. Variations in both the surface roughness and the in-plane correlation length have been followed as a function of annealing time to probe the surface dewetting dynamics. SR valence band photoemission illustrates that the highest occupied molecular orbital (HOMO) of the cluster is found 2 eV below the Fermi level. Fe 2p --> 3d and Sn 3d --> 5p resonant photoemission spectroscopy have been used to enhance the cross sections of the partial density of states associated with the Fe and Sn atoms. Sn atoms make a large contribution to the HOMO of the cluster, whereas the Fe atoms are associated with an electronic environment seemingly very similar to that in the "parent" ferrocene molecule.

  20. 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.

  1. Photoluminescence study of self-interstitial clusters and extended defects in ion-implanted silicon

    NASA Astrophysics Data System (ADS)

    Giri, P. K.

    2003-12-01

    We report on the photoluminescence (PL) studies of self-interstitial (I) clustering in ion-implanted Si at various stages of post-implantation annealing. Low-temperature PL measurements on as-implanted and low-temperature annealed (up to 450°C) samples show sharp X and W bands at 1200 and 1218 nm which are attributed to I4 and I3 clusters, respectively. Annealing at 600°C shows a drastic change in the PL spectra. In case of high-energy self-ion-implanted samples, 600°C annealing produces several peaks in the range 1250-1400 nm. For longer duration annealing, two broad bands form at 1322 and 1392 nm irrespective of the ion fluence. These PL signatures are attributed to I8 clusters and/or (1 0 0) I-chains, and they are believed to be the precursor of {3 1 1} rod-like defects. For annealing above 600°C and for fluence ⩾1×1013 cm-2, a sharp PL band is observed at 1376 nm and it is attributed to {3 1 1} rod-like defects. At higher fluences, an additional broad band appears in the PL spectrum at ∼1576 nm which is related to residual ion-damage or extended defect formation. These results illustrate the potential of silicon I-clusters as a possible source of light emission from Si.

  2. 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

  3. Small, short and long fatigue crack growth in an advanced silicon nitride ceramic material

    SciTech Connect

    Zhang, Y.H.; Edwards, L.

    1996-05-15

    In metallic materials, a number of workers have reported that the growth rates of small fatigue cracks cannot be correlated with the stress intensity factor range, {Delta}K. Small cracks normally exhibit faster growth rates than long cracks and often show growth rate minima. This anomalous behavior has been attributed to the failure of the linear elastic fracture mechanics parameter {Delta}K to characterize small, or short fatigue crack growth. Ceramic materials combine a lack of dislocation deformation and a very small grain size and thus the reasons for any observed anomalous small or short crack growth effect are less clear. Previous work on small or short fatigue crack growth in ceramics is limited, and work on silicon nitride which is one of the most promising structural ceramics is particularly sparse. As the majority of the fatigue lifetime of any silicon nitride component will be controlled by the propagation of a preexisting small flaw to a critical size, the presence of any short or small crack effect in this material is of engineering importance. Thus, the objective of the work presented here is to investigate the small, short and long crack growth in an advanced silicon nitride material.

  4. 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.

  5. 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.

  6. 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.

  7. STABILITY OF SMALL SELF-INTERSTITIAL CLUSTERS IN TUNGSTEN

    SciTech Connect

    Setyawan, Wahyu; Nandipati, Giridhar; Kurtz, Richard J.

    2015-12-31

    Density functional theory was employed to explore the stability of interstitial clusters in W up to size seven. For each cluster size, the most stable configuration consists of parallel dumbbells. For clusters larger than size three, parallel dumbbells prefer to form in a multilayer fashion, instead of a planar structure. For size-7 clusters, the most stable configuration is a complete octahedron. The binding energy of a [111] dumbbell to the most stable cluster increases with cluster size, namely 2.49, 3.68, 4.76, 4.82, 5.47, and 6.85 eV for clusters of size 1, 2, 3, 4, 5, and 6, respectively. For a size-2 cluster, collinear dumbbells are still repulsive at the maximum allowable distance of 13.8 Å (the fifth neighbor along [111]). On the other hand, parallel dumbbells are strongly bound together. Two parallel dumbbells in which the axis-to-axis distance is within a cylindrical radius of 5.2 Å still exhibit a considerable binding of 0.28 eV. The most stable cluster in each size will be used to explore interactions with transmutation products.

  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. Small silicon, big opportunities: the development and future of colloidally-stable monodisperse silicon nanocrystals.

    PubMed

    Mastronardi, Melanie L; Henderson, Eric J; Puzzo, Daniel P; Ozin, Geoffrey A

    2012-11-14

    Nanomaterials are becoming increasingly widespread in consumer technologies, but there is global concern about the toxicity of nanomaterials to humans and the environment as they move rapidly from the research laboratory to the market place. With this in mind, it makes sense to intensify the nanochemistry community's global research effort on the synthesis and study of nanoparticles that are purportedly "green". One potentially green nanoparticle that seems to be a most promising candidate in this context is silicon, whose appealing optical, optoelectronic, photonic, and biomedical attributes are recently gaining much attention. In this paper, we outline some of our recent contributions to the development of the growing field of silicon nanocrystals (ncSi) in order to stress the importance of continued study of ncSi as a green alternative to the archetypal semiconductor nanocrystals like CdSe, InAs, and PbS. While a variety of developments in synthetic methods, characterization techniques, and applications have been reported in recent years, the ability to prepare colloidally-stable monodisperse ncSi samples may prove to have the largest impact on the field, as it opens the door to study and access the tunable size-dependent properties of ncSi. Here, we summarize our recent contributions in size-separation methods to achieve monodisperse samples, the characterization of size-dependant property trends, the development of ncSi applications, and their potential impact on the promising future of ncSi.

  10. 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

  11. Defect annealing in neutron and ion damaged silicon: Influence of defect clusters and doping

    NASA Astrophysics Data System (ADS)

    Fleming, R. M.; Seager, C. H.; Bielejec, E.; Vizkelethy, G.; Lang, D. V.; Campbell, J. M.

    2010-03-01

    We have explored defect annealing in radiation damaged silicon in a regime characterized by defect clusters and higher doping. Several types of pnp and npn Si bipolar transistors have been irradiated with ions and neutrons, then isochronally annealed from 300 to 600 K to study the evolution of deep level transient spectroscopy (DLTS) defect signatures. Variations in these data with radiation environment, Fermi level, annealing temperature, and doping density have been used to separate the contributions of three dominant defects to the DLTS defect spectra. We find that the normal Si divacancy and a divacancylike defect with similar properties make similar contributions to a DLTS peak normally associated with transitions from the single minus charge state of the divacancy. However the latter defect is clearly associated with the presence of defect clusters. The vacancy-donor center can also contribute to this high temperature DLTS signature, and its relative importance can be quantitatively assessed by varying doping density and the bias applied to the sample p/n junctions during annealing, and also by the observation that another, donor-related defect grows in as this center anneals. The ratio of vacancy-donor and vacancy-oxygen pairs appears to accurately follow that seen in earlier studies of gamma-irradiated Si. Discussions are presented concerning the effects of defect clustering on the structure, appearance, and evolution of the defects we have identified.

  12. 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.

  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. 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.

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

    PubMed Central

    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

  16. 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.

  17. 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.

  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. 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.

  20. Plastic-Syringe Induced Silicone Contamination in Organic Photvoltaic Fabrication: Implications for Small-Volume Additives

    SciTech Connect

    Carr, John A.; Nalwa, Kanwar S.; Mahadevapuram, Rakesh; Chen, Yuqing; Anderegg, James; Chaudhary, Sumit

    2012-05-15

    Herein, the implications of silicone contamination found in solution-processed conjugated polymer solar cells are explored. Similar to a previous work based on molecular cells, we find this contamination as a result of the use of plastic syringes during fabrication. However, in contrast to the molecular case, we find that glass-syringe fabricated devices give superior performance than plastic-syringe fabricated devices in poly(3-hexylthiophene)-based cells. We find that the unintentional silicone addition alters the solution’s wettability, which translates to a thinner, less absorbent film on spinning. With many groups studying the effects of small-volume additives, this work should be closely considered as many of these additives may also directly alter the solutions’ wettability, or the amount of silicone dissolved off the plastic syringes, or both. Thereby, film thickness, which generally is not reported in detail, can vary significantly from device to device.

  1. Decay processes and radiative cooling of small anionic copper clusters

    NASA Astrophysics Data System (ADS)

    Breitenfeldt, Christian; Blaum, Klaus; Froese, Michael W.; George, Sebastian; Guzmán-Ramírez, Gregorio; Lange, Michael; Menk, Sebastian; Schweikhard, Lutz; Wolf, Andreas

    2016-09-01

    The decay of copper clusters Cun- with size n =4 -7 , produced in a metal ion sputter source, was studied in an electrostatic ion-beam trap. The neutral products after electron emission and fragmentation were monitored for ion storage times of up to a second. The observations indicated the presence of radiative cooling. The energy distributions of the remaining clusters were probed by laser irradiation up to several further seconds of storage time. This defined excitation lead to photoinduced decay signals which, again, showed signs of radiative cooling for Cu6,7 -, not, however, for Cu4,5 -.

  2. Small Stellar Systems in Antlia: Globular Clusters and Dwarf Galaxies

    NASA Astrophysics Data System (ADS)

    Bassino, L. P.; Smith Castelli, A. V.; Richtler, T.; Cellone, S.; Gómez, M.; Infante, L.; Aruta, C.; Dirsch, B.

    2009-05-01

    We present the combined results of two investigations of the Antlia galaxy cluster: (1) A study of the globular cluster (GC) systems around NGC 3258 and NGC 3268 (Bassino et al. 2008, MNRAS, 386, 1145), on the basis of V, I photometry performed on FORS1-VLT images. The distance to the galaxies are determined by means of the GC luminosity functions. The GC colour distributions are bimodal, except for the brightest clusters which show unimodal distributions. The radial density profiles of the red (metal-rich) GCs follow closely the V brightness profiles of the galaxies. The existence of intracluster GCs is also discussed. (2) A study of Antlia early-type galaxies in the central region of the cluster (Smith Castelli et al. 2008, MNRAS, 386, 2311), based on wide-field MOSAIC-CTIO images, obtained in the Washington photometric system. We analyze the colour-magnitude relation of early-type dwarf galaxies, previously listed in the Ferguson & Sandage's (1990, AJ, 100, 1) photographic catalog, which follow a very tight sequence. We have found several new dwarf candidates not included in the catalog. In addition, we are studying the properties of several blue compact dwarfs (BCDs) located in the field.

  3. 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

  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. 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.

  6. Thermally induced polarizabilities and dipole moments of small tin clusters.

    PubMed

    Kast, Stefan M; Schäfer, Sascha; Schäfer, Rolf

    2012-04-01

    We study the influence of thermal excitation on the electric susceptibilities for Sn(6) and Sn(7) clusters by molecular beam electric deflection and Monte-Carlo simulations in conjunction with quantum-chemical calculations. At low temperatures (40 K), no field-induced broadening of the Sn(6) and Sn(7) cluster beams are observed, in agreement with vanishing permanent electric dipole moments due to their centro-symmetrical ground states. The electric polarizabilities of Sn(6) and Sn(7), as inferred from the field-induced molecular beam deflection, are in good agreement with the quantum-chemical predictions. At elevated temperatures of 50-100 K, increased polarizabilities of about 2-3 Å(3) are obtained. Also, we found indications of a field-induced beam broadening which points to the existence of permanent dipole moments of about 0.01-0.02 D per atom at higher temperatures. These results cannot be explained by thermal excitations within a harmonic oscillator model, which would yield a temperature-independent polarizability and fluxional, but not permanent, dipole moments. We analyze this behavior by Monte-Carlo simulations in order to compute average temperature-induced electric dipole moments. For that purpose, we developed a novel technique for predicting observables sampled on the quantum-chemical potential energy surface by an umbrella sampling correction of Monte-Carlo results obtained from simulations utilizing an empirical potential. The calculated, fluxional dipole moments are in tune with the observed beam broadenings. The cluster dynamics underlying the polarizability appear to be intermediate between rigid and floppy molecules which leads to the conclusion that the rotational, not the vibrational temperature seems to be the key parameter that determines the temperature dependence of the polarizability.

  7. 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

  8. 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.

  9. Low-damage surface smoothing of laser crystallized polycrystalline silicon using gas cluster ion beam

    NASA Astrophysics Data System (ADS)

    Tokioka, H.; Yamarin, H.; Fujino, T.; Inoue, M.; Seki, T.; Matsuo, J.

    2007-04-01

    Surface smoothing of laser crystallized polycrystalline silicon (poly-Si) films using gas cluster ion beam (GCIB) technology has been studied. It is found that both SF6-GCIB and O2-GCIB decrease the height of hillocks and reduce the surface roughness of the irradiated films. The mean surface roughness value of poly-Si films was reduced from 10.8 nm to 2.8 nm by SF6-GCIB irradiation at 80°. Ultraviolet reflectance measurement reveals that GCIB irradiation causes damage near-surface of the poly-Si films. Formation of the damage, however, can be suppressed by using GCIB irradiation at high incident angle. Effect of GCIB irradiation in a metal-insulator-semiconductor (MIS) capacitor has also been investigated. The capacitance-voltage curves of MIS capacitor with SF6-GCIB irradiation are distorted. On the contrary, the distortion is reduced by O2-GCIB irradiation at 80, which suggests that electrical-activated damage of the films can be decreased by using O2-GCIB irradiation.

  10. 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.

  11. 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.

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

    PubMed Central

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

    2016-01-01

    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. 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.

  14. 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.

  15. 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.

  16. Structures and stability of medium silicon clusters. II. Ab initio molecular orbital calculations of Si12-Si20

    NASA Astrophysics Data System (ADS)

    Zhu, X. L.; Zeng, X. C.; Lei, Y. A.; Pan, B.

    2004-05-01

    Ab initio all-electron molecular-orbital calculations are carried out to study the structures and relative stability of low-energy silicon clusters (Sin,n=12-20). Selected geometric isomers include those predicted by Ho et al. [Nature (London) 392, 582 (1998)] based on an unbiased search with tight-binding/genetic algorithm, as well as those found by Rata et al. [Phys. Rev. Lett. 85, 546 (2000)] based on density-functional tight-binding/single-parent evolution algorithm. These geometric isomers are optimized at the Møller-Plesset (MP2) MP2/6-31G(d) level. The single-point energy at the coupled-cluster single and double substitutions (including triple excitations) [CCSD(T)] CCSD(T)/6-31G(d) level for several low-lying isomers are further computed. Harmonic vibrational frequency analysis at the MP2/6-31G(d) level of theory is also undertaken to assure that the optimized geometries are stable. For Si12-Si17 and Si19 the isomer with the lowest-energy at the CCSD(T)/6-31G(d) level is the same as that predicted by Ho et al., whereas for Si18 and Si20, the same as predicted by Rata et al. However, for Si14 and Si15, the vibrational frequency analysis indicates that the isomer with the lowest CCSD(T)/6-31G(d) single-point energy gives rise to imaginary frequencies. Small structural perturbation onto the Si14 and Si15 isomers can remove the imaginary frequencies and results in new isomers with slightly lower MP2/6-31G(d) energy; however the new isomers have a higher single-point energy at the CCSD(T)/6-31G(d) level. For most Sin (n=12-18,20) the low-lying isomers are prolate in shape, whereas for Si19 a spherical-like isomer is slightly lower in energy at the CCSD(T)/6-31G(d) level than low-lying prolate isomers.

  17. A prototype of very high resolution small animal PET scanner using silicon pad detectors

    PubMed Central

    Park, Sang-June; Leslie Rogers, W.; Huh, Sam; Kagan, Harris; Honscheid, Klaus; Burdette, Don; Chesi, Enrico; Lacasta, Carlos; Llosa, Gabriela; Mikuz, Marko; Studen, Andrej; Weilhammer, Peter; Clinthorne, Neal H.

    2007-01-01

    A very high resolution small animal positron emission tomograph (PET) which can achieve sub-millimeter spatial resolution is being developed using silicon pad detectors. The prototype PET for a single slice instrument consists of two 1 mm thick silicon pad detectors, each containing a 32 × 16 array of 1.4 mm × 1.4 mm pads read out with four VATAGP3 chips which have 128 channels low-noise self triggering ASIC in each chip, coincidence units, a source turntable and tungsten slice collimator. The silicon detectors were located edgewise on opposite sides of a 4 cm field-of-view to maximize efficiency. Energy resolution is dominated by electronic noise, which is 0.98% (1.38 keV) FWHM at 140.5 keV. Coincidence timing resolution is 82.1 ns FWHM and coincidence efficiency was measured to be 1.04 × 10-3 % from two silicon detectors with annihilation photons of 18F source Image data were acquired and reconstructed using conventional 2-D filtered-back projection (FBP) and a maximum likelihood expectation maximization (ML-EM) method. Image resolution of approximately 1.45 mm FWHM is obtained from 1-D profile of 1.1 mm diameter 18F line source image. Even better resolution can be obtained with smaller detector element sizes. While many challenges remain in scaling up the instrument to useful efficiency including densely packed detectors and significantly improved timing resolution, performance of the test setup in terms of easily achieving submillimeter resolution is compelling. PMID:18084629

  18. Nature of excitations in small metal clusters and connection with their geometries

    SciTech Connect

    Bonacic-Koutecky, V.

    1993-12-31

    The contribution of quantum chemical ab-initio studies of optical response properties towards understanding of specific electronic and structural properties of small metal clusters will be presented. The role of cluster size, geometry, number of valence electrons and chemical composition will be pointed out. It will be shown that an appropriate many electron description of excited states for stable cluster structures allows for the quantum molecular interpretation of the absorption spectra and other optical probes. The nature of excitation responsible for characteristic spectroscopic patterns will be discussed. From comparison of predicted and measured spectroscopic observables the structural assignments will be made. Metallization phenomena in finite systems will be addressed.

  19. Studies of the hydrogenation of small unsaturated molecules using organometallic cluster compounds as catalysts

    SciTech Connect

    Not Available

    1981-01-01

    Progress under contract DE-AC02-78ER04900 and plans for continued investigations of the reactivity of transition metal hydride cluster compounds with small heteronuclear unsaturated molecules are described. Research will include further elucidation of the mechanisms of hydrogen transfer from metal atoms to unsaturated substrates and studies of the structure and bonding of partially hydrogenated substrates coordinated to polynuclear metal centers. Investigations of the reactivity of the bridging hydride ligand and the chemistry of alkyl groups in clusters are planned. The development of heteronuclear clusters as homogeneous CO hydrogenation catalysts will be attempted.

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. 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.

  6. Vibrational spectra and structures of neutral Si(m)C(n) clusters (m + n = 6): sequential doping of silicon clusters with carbon atoms.

    PubMed

    Savoca, Marco; Lagutschenkov, Anita; Langer, Judith; Harding, Dan J; Fielicke, André; Dopfer, Otto

    2013-02-14

    Vibrational spectra of mixed silicon carbide clusters Si(m)C(n) with m + n = 6 in the gas phase are obtained by resonant infrared-vacuum-ultraviolet two-color ionization (IR-UV2CI for n ≤ 2) and density functional theory (DFT) calculations. Si(m)C(n) clusters are produced in a laser vaporization source, in which the silicon plasma reacts with methane. Subsequently, they are irradiated with tunable IR light from an IR free electron laser before they are ionized with UV photons from an F(2) laser. Resonant absorption of one or more IR photons leads to an enhanced ionization efficiency for Si(m)C(n) and provides the size-specific IR spectra. IR spectra measured for Si(6), Si(5)C, and Si(4)C(2) are assigned to their most stable isomers by comparison with calculated linear absorption spectra. The preferred Si(m)C(n) structures with m + n = 6 illustrate the systematic transition from chain-like geometries for bare C(6) to three-dimensional structures for bare Si(6). In contrast to bulk SiC, carbon atom segregation is observed already for the smallest n (n = 2).

  7. Diffusion dynamics of small molecules from mesoporous silicon films by real-time optical interferometry

    SciTech Connect

    Mares, Jeremy W.; Weiss, Sharon M.

    2011-09-20

    Time-dependent laser reflectometry measurements are presented as a means to rigorously characterize analyte diffusion dynamics of small molecules from mesoporous silicon (PSi) films for drug delivery and membrane physics applications. Calculations based on inclusion of a spatially and temporally dependent solute concentration profile in a one-dimensional Fickian diffusion flow model are performed to determine the diffusion coefficients for the selected prototypical polar species, sucrose (340 Da), exiting from PSi films. The diffusion properties of the molecules depend on both PSi pore size and film thickness. For films with average pore diameters between 10-30 nm and film thicknesses between 300-900 nm, the sucrose diffusion coefficient can be tuned between approximately 100 and 550 {mu}m{sup 2}/s. Extensions of the real-time measurement and modeling approach for determining the diffusivity of small molecules that strongly interact with and corrode the internal surfaces of PSi films are also discussed.

  8. 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.

  9. Nature of the interaction between rare gas atoms and transition metal doped silicon clusters: the role of shielding effects.

    PubMed

    Ngan, Vu Thi; Janssens, Ewald; Claes, Pieterjan; Fielicke, André; Nguyen, Minh Tho; Lievens, Peter

    2015-07-21

    Mass spectrometry experiments show an exceptionally weak bonding between Si7Mn(+) and rare gas atoms as compared to other exohedrally transition metal (TM) doped silicon clusters and other SinMn(+) (n = 5-10) sizes. The Si7Mn(+) cluster does not form Ar complexes and the observed fraction of Xe complexes is low. The interaction of two cluster series, SinMn(+) (n = 6-10) and Si7TM(+) (TM = Cr, Mn, Cu, and Zn), with Ar and Xe is investigated by density functional theory calculations. The cluster-rare gas binding is for all clusters, except Si7Mn(+) and Si7Zn(+), predominantly driven by short-range interaction between the TM dopant and the rare gas atoms. A high s-character electron density on the metal atoms in Si7Mn(+) and Si7Zn(+) shields the polarization toward the rare gas atoms and thereby hinders formation of short-range complexes. Overall, both Ar and Xe complexes are similar except that the larger polarizability of Xe leads to larger binding energies.

  10. Clustering of water molecules in ultramicroporous carbon: In-situ small-angle neutron scattering

    DOE PAGESBeta

    Bahadur, Jitendra; Contescu, Cristian I.; Rai, Durgesh K.; Gallego, Nidia C.; Melnichenko, Yuri B.

    2016-10-19

    The adsorption of water is central to most of the applications of microporous carbon as adsorbent material. We report early kinetics of water adsorption in the microporous carbon using in-situ small-angle neutron scattering. It is observed that adsorption of water occurs via cluster formation of molecules. Interestingly, the cluster size remains constant throughout the adsorption process whereas number density of clusters increases with time. The role of surface chemistry of microporous carbon on the early kinetics of adsorption process was also investigated. Lastly, the present study provides direct experimental evidence for cluster assisted adsorption of water molecules in microporous carbonmore » (Do-Do model).« less

  11. First-principles simulations of hydrogen peroxide formation catalyzed by small neutral gold clusters.

    PubMed

    Kacprzak, Katarzyna A; Akola, Jaakko; Häkkinen, Hannu

    2009-08-14

    Energetics and dynamical pathways for hydrogen peroxide formation from H(2) and O(2) bound to neutral gold dimers and tetramers have been investigated by applying several strategies: T = 0 K geometry optimizations, constrained Car-Parrinello molecular dynamics simulations at T = 300 K and metadynamics at T = 300 K. The competing reaction channels for water and hydrogen peroxide formation have been found and characterized. In each case, the reaction barriers for Au cluster catalyzed proton transfer are less than 1 eV. Water formation is a competitive reaction channel, and the relative weight of H(2)O and H(2)O(2) products may depend on the chosen Au cluster size. Dynamic simulations demonstrate the significance of the geometric fluxionality of small catalytic Au clusters. These results indicate that neutral Au clusters could work as catalysts in aerobic H(2)O(2) formation in ambient conditions. PMID:19809667

  12. 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.

  13. Doping-enhanced hyperpolarizabilities of silicon clusters: A global ab initio and density functional theory study of Si10 (Li, Na, K)n (n = 1, 2) clusters

    NASA Astrophysics Data System (ADS)

    Karamanis, Panaghiotis; Marchal, Remi; Carbonniére, Philippe; Pouchan, Claude

    2011-07-01

    A global theoretical study of the (hyper)polarizabilities of alkali doped Si10 is presented and discussed. First, a detailed picture about the low lying isomers of Si10Li, Si10Na, Si10K, Si10Li2, Si10Na2, and Si10K2 has been obtained in a global manner. Then, the microscopic first (hyper)polarizabilities of the most stable configurations have been determined by means of ab initio methods of high predictive capability such as those based on the Møller-Plesset perturbation and coupled cluster theory, paying extra attention to the (hyper)polarizabilities of the open shell mono-doped systems Si10Li, Si10Na, Si10K, and the influence of spin contamination. These results were used to assess the performance of methods of low computational cost based on density functional theory (DFT) in the reliable computation of these properties in order to proceed with an in-depth study of their evolution as a function of the alkali metal, the cluster composition, and the cluster structure. The most interesting outcomes of the performed (hyper)polarizability study indicate that while alkali doping leaves the per atom polarizability practically unaffected, influences dramatically the hyperpolarizabilities of Si10. The lowest energy structures of the mono-doped clusters are characterized by significantly enhanced hyperpolarizabilities as compared to the analogue neutral or charged bare silicon clusters Si10 and Si11, while, certain patterns governed by the type and the number of the doping agents are followed. The observed hyperpolarizability increase is found to be in close connection with specific cluster to alkali metal charge transfer excited states and to the cluster structures. Moreover, an interesting correlation between the anisotropy of the electron density, and the hyperpolarizabilities of these systems has been observed. Finally, it is important to note that the presented method assessment points out that among the various DFT functionals used in this work, (B3LYP, B3PW91

  14. A Silicon detector system on carbon fiber support at small radius

    SciTech Connect

    Marvin E. Johnson

    2004-04-28

    The design of a silicon detector for a p{bar p} collider experiment will be described. The detector uses a carbon fiber support structure with sensors positioned at small radius with respect to the beam. A brief overview of the mechanical design is given. The emphasis is on the electrical characteristics of the detector. General principles involved in grounding systems with carbon fiber structures will be covered. The electrical characteristics of the carbon fiber support structure will be presented. Test results imply that carbon fiber must be regarded as a conductor for the frequency region of interest of 10 to 100 MHz. No distinction is found between carbon fiber and copper. Performance results on noise due to pick-up through the low mass fine pitch cables carrying the analogue signals and floating metal is discussed.

  15. 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.

  16. The CO oxidation mechanism on small Pd clusters. A theoretical study.

    PubMed

    González-Torres, Julio César; Bertin, Virineya; Poulain, Enrique; Olvera-Neria, Oscar

    2015-11-01

    CO is a pollutant that is removed by oxidation using Pd, Pt or Rh as catalysts in the exhaust pipes of vehicles. Here, a quantum chemistry study on the CO + O2 reaction catalyzed by small Pdn clusters (n ≤ 5) using the PBE/TZ2P/ZORA method is performed. The limiting step in this reaction at low temperature and coverage is the O2 dissociation. Pdn clusters catalyze the O=O bond breaking, reducing the energy barrier from 119 kcal mol(-1) without catalyst to ∼35 kcal mol(-1). The charge transfer from Pd to the O2,ad antibonding orbital weakens, and finally breaks the O─O bond. The CO oxidation takes place by the Eley-Rideal (ER) mechanism or the Langmuir-Hinshelwood (LH) mechanism. The ER mechanism presents an energy barrier of 4.10-7.05 kcal mol(-1) and the formed CO2 is released after the reaction. The LH mechanism also shows barrier energies to produce CO2 (7-15 kcal mol(-1)) but it remains adsorbed on Pd clusters. An additional energy (7-25 kcal mol(-1)) is necessary to desorb CO2 and release the metal site. The triplet multiplicity is the ground states of studied Pdn clusters, with the following order of stability: triplet > singlet > quintet state. Graphical Abstract CO oxidation mechanism on small Pd clusters.

  17. Failure of logarithmic oscillators to serve as a thermostat for small atomic clusters.

    PubMed

    Sponseller, Daniel; Blaisten-Barojas, Estela

    2014-02-01

    A logarithmic oscillator has the outstanding property that the expectation value of its kinetic energy is constant for all stationary states. Recently the ansatz that this property can be used to define a Hamiltonian thermostat has been put forward and a suggestion has been made that this logarithmic oscillator weakly coupled to a small system would serve as a thermostat as long as few degrees of freedom are involved as is the case in atomic clusters. We have applied these ideas to a cluster of four Lennard-Jones atoms and inspected two different models of coupling between the cluster and the logarithmic oscillator in three dimensions. In both cases we show that there is a clear generation of kinetic motion of the cluster center of mass, but that kinetic energy due to interatomic vibrations is not significantly affected by coupling to the logarithmic oscillator. This is a failure of the published ansatz, as the logarithmic oscillator is unable to modify the kinetic energy due to vibrations in small atomic clusters.

  18. 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.

  19. 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.

  20. 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).

  1. 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.

  2. 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

  3. 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

  4. Kinetic energy spectra in thermionic emission from small tungsten cluster anions: evidence for nonclassical electron capture.

    PubMed

    Concina, Bruno; Baguenard, Bruno; Calvo, Florent; Bordas, Christian

    2010-03-14

    The delayed electron emission from small mass-selected anionic tungsten clusters W(n)(-) has been studied for sizes in the range 9 < or = n < or = 21. Kinetic energy spectra have been measured for delays of about 100 ns after laser excitation by a velocity-map imaging spectrometer. They are analyzed in the framework of microreversible statistical theories. The low-energy behavior shows some significant deviations with respect to the classical Langevin capture model, which we interpret as possibly due to the influence of quantum dynamical effects such as tunneling through the centrifugal barrier, rather than shape effects. The cluster temperature has been extracted from both the experimental kinetic energy spectrum and the absolute decay rate. Discrepancies between the two approaches suggest that the sticking probability can be as low as a few percent for the smallest clusters.

  5. 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.

  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. Haptoglobin phenotype may alter endothelial progenitor cell cluster formation in cerebral small vessel disease.

    PubMed

    Rouhl, R P W; van Oostenbrugge, R J; Damoiseaux, J G M C; Debrus-Palmans, L L; Theunissen, R O M F I H; Knottnerus, I L H; Staals, J E A; Delanghe, J R; Tervaert, J W Cohen; Lodder, J

    2009-02-01

    Cerebral small vessel disease results in silent ischemic lesions (SIL) among which is leukoaraiosis. In this process, endothelial damage is probably involved. Endothelial progenitor cells (EPC), are involved in endothelial repair. By restoring the damaged endothelium, EPC could mitigate SIL and cerebral small vessel disease. Haptoglobin 1-1, one of three phenotypes of haptoglobin, relates to SIL and may therefore attenuate the endothelial repair by EPC. Our aim was to quantify EPC number and function and to assess haptoglobin phenotype and its effect on EPC function in patients with a high prevalence of SIL: lacunar stroke patients. We assessed EPC In 42 lacunar stroke patients and 18 controls by flow cytometry and culture with fetal calf serum, patient and control serum. We determined haptoglobin phenotype and cultured EPC with the three different haptoglobin phenotypes. We found that EPC cluster counts were lower in patients (96.9 clusters/well +/- 83.4 (mean +/- SD)), especially in those with SIL (85.0 +/- 64.3), than in controls (174.4 +/- 112.2). Cluster formation was inhibited by patient serum, especially by SIL patient serum, but not by control serum. Patients with haptoglobin 1-1 had less clusters in culture, and when haptoglobin 1-1 was added to EPC cultures, cluster numbers were lower than with the other haptoglobin phenotypes. We conclude that lacunar stroke patients, especially those with SIL, have impaired EPC cluster formation, which may point at decreased endothelial repair potential. The haptoglobin 1-1 phenotype is likely a causative factor in this impairment. PMID:19355924

  8. 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.

  9. Vibrational anharmonicity of small gold and silver clusters using the VSCF method.

    PubMed

    Mancera, Luis A; Benoit, David M

    2016-01-01

    We study the vibrational spectra of small neutral gold (Au2-Au10) and silver (Ag2-Au5) clusters using the vibrational self-consistent field method (VSCF) in order to account for anharmonicity. We report harmonic, VSCF, and correlation-corrected VSCF calculations obtained using a vibrational configuration interaction approach (VSCF/VCI). Our implementation of the method is based on an efficient calculation of the potential energy surfaces (PES), using periodic density functional theory (DFT) with a plane-wave pseudopotential basis. In some cases, we use an efficient technique (fast-VSCF) assisted by the Voter-Chen potential in order to get an efficient reduction of the number of pair-couplings between modes. This allows us to efficiently reduce the computing time of 2D-PES without degrading the accuracy. We found that anharmonicity of the gold clusters is very small with maximum rms deviations of about 1 cm(-1), although for some particular modes anharmonicity reaches values slightly larger than 2 cm(-1). Silver clusters show slightly larger anharmonicity. In both cases, large differences between calculated and experimental vibrational frequencies (when available) stem more likely from the quality of the electronic structure method used than from vibrational anharmonicity. We show that noble gas embedding often affects the vibrational properties of these clusters more than anharmonicity, and discuss our results in the context of experimental studies. PMID:26619274

  10. 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

  11. 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.

  12. 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.

  13. 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

  14. 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

  15. 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

  16. 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.

  17. 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.

  18. Comparing methods of analysing datasets with small clusters: case studies using four paediatric datasets.

    PubMed

    Marston, Louise; Peacock, Janet L; Yu, Keming; Brocklehurst, Peter; Calvert, Sandra A; Greenough, Anne; Marlow, Neil

    2009-07-01

    Studies of prematurely born infants contain a relatively large percentage of multiple births, so the resulting data have a hierarchical structure with small clusters of size 1, 2 or 3. Ignoring the clustering may lead to incorrect inferences. The aim of this study was to compare statistical methods which can be used to analyse such data: generalised estimating equations, multilevel models, multiple linear regression and logistic regression. Four datasets which differed in total size and in percentage of multiple births (n = 254, multiple 18%; n = 176, multiple 9%; n = 10 098, multiple 3%; n = 1585, multiple 8%) were analysed. With the continuous outcome, two-level models produced similar results in the larger dataset, while generalised least squares multilevel modelling (ML GLS 'xtreg' in Stata) and maximum likelihood multilevel modelling (ML MLE 'xtmixed' in Stata) produced divergent estimates using the smaller dataset. For the dichotomous outcome, most methods, except generalised least squares multilevel modelling (ML GH 'xtlogit' in Stata) gave similar odds ratios and 95% confidence intervals within datasets. For the continuous outcome, our results suggest using multilevel modelling. We conclude that generalised least squares multilevel modelling (ML GLS 'xtreg' in Stata) and maximum likelihood multilevel modelling (ML MLE 'xtmixed' in Stata) should be used with caution when the dataset is small. Where the outcome is dichotomous and there is a relatively large percentage of non-independent data, it is recommended that these are accounted for in analyses using logistic regression with adjusted standard errors or multilevel modelling. If, however, the dataset has a small percentage of clusters greater than size 1 (e.g. a population dataset of children where there are few multiples) there appears to be less need to adjust for clustering.

  19. Magnetic properties of small ruthenium clusters in fullerene cage — A DFT study

    NASA Astrophysics Data System (ADS)

    Srivastava, Sunita; Pahuja, Akshu

    2014-07-01

    Encapsulation of small clusters in fullerene cages provides a stable environment for their application in nanoscale functional devices. In this paper, first principles study of Ruthenium as an endohedral dopant in buckminsterfullerene has been carried out using density functional theory. Ruthenium atom has three stable dopant sites inside C60, with three possible values of magnetic moment (4, 2 and 0 μB). The doping position of Ru atom can be seen to have an effect on HOMO-LUMO gap, formation energy, binding energy and magnetic moment of the fullerene cage. The interaction between Ru and C atoms in different conformations can be explained in terms of Mulliken analysis and density of states analysis. It is also possible to encapsulate more than one Ru atoms in the C60 cage (Run@C60, n = 2-6); encapsulation up to six atoms has been analyzed, after which the process is energetically unfavorable. The geometry of the lowest energy structures, compared to the isolated Run clusters, is found to change as a result of encapsulation (e.g., in Ru3@C60 and Ru5@C60). A reduction in magnetic moment of Ru clusters inside fullerene cage as compared to isolated clusters also occurs due to hybridization and confinement effects. The varied magnetic moments of Ru-encapsulated C60 molecules reveal its applications in molecular magnetic devices and quantum peapods.

  20. Multiple Populations in the Old and Massive Small Magellanic Cloud Globular Cluster NGC 121

    NASA Astrophysics Data System (ADS)

    Dalessandro, E.; Lapenna, E.; Mucciarelli, A.; Origlia, L.; Ferraro, F. R.; Lanzoni, B.

    2016-10-01

    We used a combination of optical and near-UV Hubble Space Telescope photometry and FLAMES/ESO-VLT high-resolution spectroscopy to characterize the stellar content of the old and massive globular cluster (GC) NGC 121 in the Small Magellanic Cloud (SMC). We report on the detection of multiple stellar populations, the first case in the SMC stellar cluster system. This result enforces the emerging scenario in which the presence of multiple stellar populations is a distinctive-feature of old and massive GCs regardless of the environment, as far as the light-element distribution is concerned. We find that second-generation (SG) stars are more centrally concentrated than first-generation (FG) ones. More interestingly, at odds with what is typically observed in Galactic GCs, we find that NGC 121 is the only cluster so far to be dominated by FG stars that account for more than 65% of the total cluster mass. In the framework where GCs were born with 90%-95% of FG stars, this observational finding would suggest that either NGC 121 experienced a milder stellar mass-loss with respect to Galactic GCs or it formed a smaller fraction of SG stars. Based on observations collected with NASA/ESA HST, obtained at the Space Telescope Science Institute, which is operated by AURA, Inc., under NASA contract NAS5-26555 and collected at the ESO-VLT under the program 086.D-0665.

  1. 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.

  2. Co-delivery of a hydrophobic small molecule and a hydrophilic peptide by porous silicon nanoparticles.

    PubMed

    Liu, Dongfei; Bimbo, Luis M; Mäkilä, Ermei; Villanova, Francesca; Kaasalainen, Martti; Herranz-Blanco, Barbara; Caramella, Carla M; Lehto, Vesa-Pekka; Salonen, Jarno; Herzig, Karl-Heinz; Hirvonen, Jouni; Santos, Hélder A

    2013-09-10

    Nanoparticulate drug delivery systems offer remarkable opportunities for clinical treatment. However, there are several challenges when they are employed to deliver multiple cargos/payloads, particularly concerning the synchronous delivery of small molecular weight drugs and relatively larger peptides. Since porous silicon (PSi) nanoparticles (NPs) can easily contain high payloads of drugs with various properties, we evaluated their carrier potential in multi-drug delivery for co-loading of the hydrophobic drug indomethacin and the hydrophilic human peptide YY3-36 (PYY3-36). Sequential loading of these two drugs into the PSi NPs enhanced the drug release rate of each drug and also their amount permeated across Caco-2 and Caco-2/HT29 cell monolayers. Regardless of the loading approach used, dual or single, the drug permeation profiles were in good correlation with their drug release behaviour. Furthermore, the permeation studies indicated the critical role of the mucus intestinal layer and the paracellular resistance in the permeation of the therapeutic compounds across the intestinal wall. Loading with PYY3-36 also greatly improved the cytocompatibility of the PSi NPs. Conformational analysis indicated that the PYY3-36 could still display biological activity after release from the PSi NPs and permeation across the intestinal cell monolayers. These results are the first demonstration of the promising potential of PSi NPs for simultaneous multi-drug delivery of both hydrophobic and hydrophilic compounds.

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

    NASA Astrophysics Data System (ADS)

    Fei, H.; Wiedenbeck, M.; Yamazaki, D.; Katsura, T.

    2012-12-01

    Water has been considered to significantly affect the mantle dynamics. In particular, experimental deformation studies [1-4] claimed that even small amount of water enhanced the creep in olivine by orders of magnitude. However, we note that their results are experimental artifact due to a number of limitations: e.g., unavoidable grain boundary sliding when polycrystalline samples were used; limited ranges of water contents due to the limited pressures; several orders higher stress and strain rate than those in nature. High temperature creep of silicate minerals is controlled by silicon self-diffusion. Therefore, measurement of silicon self-diffusion coefficients (DSi) in minerals, which can be performed without these limitations, is an independent way to study the mantle rheology. In this study, we measured DSi in Mg end-member of olivine, namely, forsterite, as a function of water content (CH2O) across a wide range, and concluded that effect of water on upper mantle rheology is very small. Forsterite single crystals were doped with <1 to ~800 μg/g of water at 1600 K, 8 GPa using talc+brucite water sources and graphite buffer. The CH2O in the samples were controlled by the ratio of water sources to graphite. The water doped samples were polished, deposited with 500 nm 29Si enriched Mg2SiO4 thin films, and annealed at 8 GPa, 1600 or 1800 K for diffusion with the same proportion of water sources, which successfully made constant values of CH2O during diffusion annealing. The diffusion profiles were obtained by SIMS. CH2O in the samples were determined by FT-IR before and after diffusion, and also examined by SIMS. Our results yield a relationship: DSi ∝ (CH2O)1/3. This is explained by defect chemistry, where DSi∝[VSi‧‧‧‧]×[VO●●]∝(CH2O)2/3×(CH2O)-1/3=(CH2O)1/3 under the charge neutrality condition of [(OH)O●]=2[VMg‧‧] because both Si and O vacancies are needed for Si ions to diffuse. The water contents exponent (1/3) determined in this study

  4. 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].

  5. 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

  6. Functional-integral study of spin fluctuations in small Fe clusters

    NASA Astrophysics Data System (ADS)

    Garibay-Alonso, R.; Dorantes-Dávila, J.; Pastor, G. M.

    2009-04-01

    Finite temperature magnetic properties of small FeN clusters (N ≤6) are determined in the framework of a spin-fluctuation itinerant-electron theory based on a functional integral formulation of the canonical partition function and derived statistical averages. The free energy associated to each configuration of the exchange fields throughout the cluster are calculated by using Haydock-Heine-Kellys recursion method. The statistical averages of physical interest are obtained by performing parallel-tempering Monte Carlo simulations. Representative results are discussed for the average magnetization per atom as a function of temperature. The interplay between local environment and magnetization curves is analyzed by considering the low-temperature limit of the local spin-fluctuations energies ΔFl(ξ) at different atoms l. The electronic calculations are contrasted with the predictions of simple of phenomenological Heisenberg-like models.

  7. 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.

  8. 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.

  9. 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.

  10. Young open clusters in the Milky Way and Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Martayan, C.

    2010-01-01

    NGC 6611, Trumpler 14, Trumpler 15, Trumpler 16, and Collinder 232 are very young open clusters located in star-formation regions in the Eagle Nebula and Carina in the Milky Way, and NGC 346 in the Small Magellanic Cloud. With different instrumentation and techniques, it has been possible to detect and classify new Herbig Ae/Be and classical Be stars and to provide new tests/comparisons of the Be stars' appearance models. Special (He-strong) stars in these star-formation regions are also discussed.

  11. 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.

  12. 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.

  13. 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.

  14. Large-scale confinement and small-scale clustering of floating particles in stratified turbulence

    NASA Astrophysics Data System (ADS)

    Sozza, A.; De Lillo, F.; Musacchio, S.; Boffetta, G.

    2016-09-01

    We derive a simple model, valid within the Boussinesq approximation, for the dynamics of small buoyant particles in stratified turbulence, in the presence of a mean linear density profile. By means of extensive direct numerical simulations, we investigate the statistical distribution of particles as a function of the two dimensionless parameters of the problem. We find that vertical confinement of particles is mainly ruled by the degree of stratification, with a weak dependence on the particle properties. In contrast, small-scale fractal clustering is found to depend on the particles relaxation time and is only slightly dependent on the flow stratification. The implications of our findings for the formation of thin phytoplankton layers are discussed.

  15. Scanning tunneling microscopy of Cu, Ag, Au and Al adatoms, small clusters, and islands on graphite

    NASA Astrophysics Data System (ADS)

    Ganz, Eric; Sattler, Klaus; Clarke, John

    1989-09-01

    We have used a scanning tunneling microscope to study the static and dynamic behaviour of Cu, Ag, Au, and Al deposited in situ on highly oriented pyrolytic graphite in an ultra-high vacuum chamber. We have imaged static monomers of Ag, Au, and Al, dimers of Ag and Au, and clusters of 3 or more atoms of Ag, Al, and Au. From the lifetime of the monomers, we estimate the energy barrier against diffusion to be greater than 0.65 eV. We have studied two-dimensional islands of Ag and Au, containing up to 100 atoms, which are atomically resolved against the supporting graphite substrate. The interiors of the islands contain ordered rectangular lattices separated by grain boundaries, while the atoms at the periphery are disordered. We show a small three-dimensional Cu crystal, the decoration of a grain boundary by Cu particles with an average diameter of 44 Å, and two examples of granular films. Finally, we present examples of dynamic processes: the shrinking of a small Au island, the contraction of the lattice spacing of a rectangular two-dimensional Au lattice on a time scale of minutes, and the diffusion of a Ag cluster along a graphite step edge on a time scale of seconds.

  16. 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

  17. 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.

  18. 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

  19. 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

  20. Structures and relative stability of medium- and large-sized silicon clusters. VI. Fullerene cage motifs for low-lying clusters Si39, Si40, Si50, Si60, Si70, and Si80

    NASA Astrophysics Data System (ADS)

    Yoo, Soohaeng; Shao, N.; Zeng, X. C.

    2008-03-01

    We performed a constrained search, combined with density-functional theory optimization, of low-energy geometric structures of silicon clusters Si39, Si40, Si50, Si60, Si70, and Si80. We used fullerene cages as structural motifs to construct initial configurations of endohedral fullerene structures. For Si39, we examined six endohedral fullerene structures using all six homolog C34 fullerene isomers as cage motifs. We found that the Si39 constructed based on the C34(Cs:2) cage motif results in a new leading candidate for the lowest-energy structure whose energy is appreciably lower than that of the previously reported leading candidate obtained based on unbiased searches (combined with tight-binding optimization). The C34(Cs:2) cage motif also leads to a new candidate for the lowest-energy structure of Si40 whose energy is notably lower than that of the previously reported leading candidate with outer cage homolog to the C34(C1:1). Low-lying structures of larger silicon clusters Si50 and Si60 are also obtained on the basis of preconstructed endohedral fullerene structures. For Si50, Si60, and Si80, the obtained low-energy structures are all notably lower in energy than the lowest-energy silicon structures obtained based on an unbiased search with the empirical Stillinger-Weber potential of silicon. Additionally, we found that the binding energy per atom (or cohesive energy) increases typically >10meV with addition of every ten Si atoms. This result may be used as an empirical criterion (or the minimal requirement) to identify low-lying silicon clusters with size larger than Si50.

  1. Structures and relative stability of medium- and large-sized silicon clusters. VI. Fullerene cage motifs for low-lying clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80).

    PubMed

    Yoo, Soohaeng; Shao, N; Zeng, X C

    2008-03-14

    We performed a constrained search, combined with density-functional theory optimization, of low-energy geometric structures of silicon clusters Si(39), Si(40), Si(50), Si(60), Si(70), and Si(80). We used fullerene cages as structural motifs to construct initial configurations of endohedral fullerene structures. For Si(39), we examined six endohedral fullerene structures using all six homolog C(34) fullerene isomers as cage motifs. We found that the Si(39) constructed based on the C(34)(C(s):2) cage motif results in a new leading candidate for the lowest-energy structure whose energy is appreciably lower than that of the previously reported leading candidate obtained based on unbiased searches (combined with tight-binding optimization). The C(34)(C(s):2) cage motif also leads to a new candidate for the lowest-energy structure of Si(40) whose energy is notably lower than that of the previously reported leading candidate with outer cage homolog to the C(34)(C(1):1). Low-lying structures of larger silicon clusters Si(50) and Si(60) are also obtained on the basis of preconstructed endohedral fullerene structures. For Si(50), Si(60), and Si(80), the obtained low-energy structures are all notably lower in energy than the lowest-energy silicon structures obtained based on an unbiased search with the empirical Stillinger-Weber potential of silicon. Additionally, we found that the binding energy per atom (or cohesive energy) increases typically >10 meV with addition of every ten Si atoms. This result may be used as an empirical criterion (or the minimal requirement) to identify low-lying silicon clusters with size larger than Si(50).

  2. 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

  3. Development of a cluster tool and analysis of deposition of silicon oxide by TEOS/O{sub 2} PECVD

    SciTech Connect

    Morimoto, N.I.

    1996-12-01

    A single wafer cluster tool was developed. It is composed of a central robot arm wafer handler and three processing chambers: a RF PECVD chamber, a microwave after glow RPECVD chamber and a rapid thermal annealing chamber. The tool is designed to allow high flexibility, with in-situ multi-sequential processing capability. An in depth study of the deposition of silicon oxide by PECVD was performed. As unique features, it handles TEOS vapor without a carrier gas and it includes a double stage gas distribution system. The films were characterized by means of ellipsometry, FTIRS, RBS, AES, SIMS, stress and etch rate in diluted (1:100) HF solution. Good uniformity (> 98%) was obtained. The results show that the quality of the films is most influenced by the wafer temperature and flux of oxygen. For the best condition, the following results were obtained: deposition rate of 370 nm/min., refraction index of 1.46, stoichiometry of 2.0, intrinsic stress of 1.3 {times} 10{sup 9} dyn/cm{sup 2}, carbon content below the AES and SIMS detection limit and low OH content. They also propose a model that fits the results.

  4. Isomers of small Pbn clusters (n=2-15) : Geometric and electronic structures based on ab initio molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Rajesh, C.; Majumder, C.; Rajan, M. G. R.; Kulshreshtha, S. K.

    2005-12-01

    The geometric and electronic structure of the Pbn clusters (n=2-15) has been calculated to elucidate its structural evolution and compared with other group-IV elemental clusters. The search for several low-lying isomers was carried out using the ab initio molecular dynamics simulations under the framework of the density functional theory formalism. The results suggest that unlike Si, Ge, and Sn clusters, which favor less compact prolate shape in the small size range, Pb clusters favor compact spherical structures consisting of fivefold or sixfold symmetries. The difference in the growth motif can be attributed to their bulk crystal structure, which is diamond-like for Si, Ge, and Sn but fcc for Pb. The relative stability of Pbn clusters is analyzed based on the calculated binding energies and second difference in energy. The results suggest that n=4 , 7, 10, and 13 clusters are more stable than their respective neighbors, reflecting good agreement with experimental observation. Based on the fragmentation pattern it is seen that small clusters up to n=12 favor monomer evaporation, larger ones fragment into two stable daughter products. The experimental observation of large abundance for n=7 and lowest abundance of n=14 have been demonstrated from their fragmentation pattern. Finally a good agreement of our theoretical results with that of the experimental findings reported earlier implies accurate predictions of the ground state geometries of these clusters.

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

    NASA Astrophysics Data System (ADS)

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

    2008-02-01

    Crater structures induced by impact of keV-energy Arn+ 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 5keV /atom Ar12 cluster impacts, transient displacements of the amorphous silicon or silicon oxide substrate surfaces are induced in an approximately 50nm 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.

  6. 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.

  7. 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.

  8. 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

  9. Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory

    SciTech Connect

    Oliveira, Micael J. T.; Nogueira, Fernando; Marques, Miguel A. L.; Rubio, Angel

    2009-12-07

    Upon ionization, rare-gas (like Ar and Xe) clusters shift their absorption spectrum from the ultraviolet to the visible. This happens as bonding becomes much stronger due to the removal of an electron from a strongly antibonding orbital. In this article, we study the absorption spectrum of small cationic xenon clusters (Xe{sub n}{sup +}, with n=3,...,35) by means of time-dependent density functional theory. These calculations include relativistic effects through the use of relativistic j-dependent pseudopotentials in a two-spinor formulation of the Kohn-Sham equations. The peak positions in our calculated spectra are in fairly good agreement with experiment and confirm that absorption is mainly due to a charged linear core composed of 3, 4, or 5 Xe atoms where the positive charge is localized. However, we find large deviations concerning the oscillator strengths, which can be partially explained by the unsatisfactory treatment of exchange in common density functionals. Furthermore, we find that adequate ground-state geometries are necessary for the correct prediction of the qualitative features of the spectra.

  10. 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.

  11. 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

  12. 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.

  13. 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

  14. 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.

  15. Vertical nano superconducting quantum interference device based on Josepshon tunnel nanojunctions for small spin cluster detection

    NASA Astrophysics Data System (ADS)

    Granata, Carmine; Vettoliere, Antonio; Fretto, Matteo; Leo, Natascia De; Vincenzo, Lacquaniti

    2015-06-01

    The ultra high sensitivity exhibited by Superconducting Quantum Interference Device (SQUIDs) could be the key to explore new field of nanoscience such as the investigation of small cluster of elementary magnetic moments. In this paper, an ultra high sensitive niobium nanoSQUID based on submicron Josephson tunnel junction is presented. It has been fabricated in a vertical configuration by using a three-dimensional focused ion beam sculpting technique. In such a configuration, the nanosensor loop (area of 0.25 μm2) is perpendicular to the substrate plane allowing to drastically reduce the spurious effects of the external magnetic field employed to excite the nano-objects under investigation. Main device characteristics have been measured at T=4.2 K by using a low noise readout electronics. Due to high voltage responsivity, the nanosensor has exhibited a spectral density of the magnetic flux noise as low as 1.6 μΦ0/Hz1/2.

  16. Imaging bond breaking and vibrational energy transfer in small water containing clusters

    NASA Astrophysics Data System (ADS)

    Samanta, Amit K.; Ch'ng, Lee C.; Reisler, Hanna

    2013-06-01

    This letter presents a brief overview of our recent experimental studies of state-to-state vibrational predissociation (VP) dynamics of small hydrogen bonded (H-bonded) clusters following vibrational excitation. Velocity map imaging (VMI) and resonance-enhanced multiphoton ionization (REMPI) are used to determine accurate bond dissociation energies (D0) of (H2O)2, (H2O)3, HCl-H2O and NH3-H2O. Pair-correlated product energy distributions from the VP of these complexes are also presented and compared to theoretical models. Further insights into mechanisms are obtained from the recent quasi-classical trajectory (QCT) calculations of Bowman and coworkers. The D0 values for (H2O)2 and (H2O)3 are in very good agreement with recent calculated values, and the results are used to estimate the contributions of cooperative interactions to the H-bonding network.

  17. Replacement equivalence of H- and argon in small (Ar)nH- clusters from optimized structure calculations

    NASA Astrophysics Data System (ADS)

    Sebastianelli, F.; Baccarelli, I.; Di Paola, C.; Gianturco, F. A.

    2004-08-01

    The structural properties of some of the smaller ionic clusters of argon atoms containing the atomic impurity H-, ArnH- with n from 2 up to 7, are examined using different modeling for the interactions within each cluster and by employing different theoretical treatments, both classical and quantum, for the energetics. The same calculations are also carried out for the corresponding neutral homogeneous clusters Arn+1. The results of the calculations, the physical reliability of the interactions modeling, and the similarities and the difference between the anionic and the neutral complexes are discussed in some detail. The emerging picture shows that, due to specific features of the employed atom-atom potentials, the ArnH- and Arn+1 clusters present very similar structures, where the H- dopant substitutes for one of the outer Ar atoms but does not undergo as yet solvation within such small clusters.

  18. 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.

  19. CA II TRIPLET SPECTROSCOPY OF SMALL MAGELLANIC CLOUD RED GIANTS. III. ABUNDANCES AND VELOCITIES FOR A SAMPLE OF 14 CLUSTERS

    SciTech Connect

    Parisi, M. C.; Clariá, J. J.; Marcionni, N.; Geisler, D.; Villanova, S.; Sarajedini, A.; Grocholski, A. J. E-mail: claria@oac.uncor.edu E-mail: dgeisler@astro-udec.cl E-mail: ata@astro.ufl.edu

    2015-05-15

    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{sup −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.

  20. Very Small Scale Clustering and Merger Rate of Luminous Red Galaxies

    NASA Astrophysics Data System (ADS)

    Masjedi, Morad; Hogg, David W.; Cool, Richard J.; Eisenstein, Daniel J.; Blanton, Michael R.; Zehavi, Idit; Berlind, Andreas A.; Bell, Eric F.; Schneider, Donald P.; Warren, Michael S.; Brinkmann, Jon

    2006-06-01

    We present the small-scale (0.01 Mpcsmall scales to be explained in current versions of the halo model for galaxy clustering. We infer an LRG-LRG merger rate of <~0.6×104 Gyr-1 Gpc-3 for this sample. This result suggests that the LRG-LRG mergers are not the main mode of mass growth for LRGs at z<0.36.

  1. 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.

  2. Comparison of phosphorus gettering effect in faceted dendrite and small grain of multicrystalline silicon wafers grown by floating cast method

    NASA Astrophysics Data System (ADS)

    Joonwichien, Supawan; Takahashi, Isao; Matsushima, Satoru; Usami, Noritaka

    2015-08-01

    We attempt to clarify the effect of phosphorus diffusion gettering (PDG) on the differences in microstructures of multicrystalline silicon (mc-Si) wafers. From the results of the floating cast method, the obtained microstructure of mc-Si was determined to contain unique microstructures, consisting of large faceted dendrites and small grains with low and high dislocation densities. The PDG efficiency was evaluated through the change in minority carrier lifetime. As a result, a stronger positive PDG effect was found for large faceted dendrites with low dislocation density, attributed to a small number of defects that can act as recombination centers of carriers. Lifetime improvement was also found in dislocation regions possibly owing to the redistribution of interstitial metals. These results suggest the importance of controlling the microstructure of mc-Si, which could strongly affect the PDG efficiency and existence of incorporated impurities.

  3. Is gold actor or spectator in the reaction of small AunPd{m/+} clusters with O2?

    NASA Astrophysics Data System (ADS)

    Lang, Sandra M.; Frank, Anja; Fleischer, Irene; Bernhardt, Thorsten M.

    2013-01-01

    The reactivity of free binary gold-palladium clusters (AuPd2+, Au2Pd+, Au2Pd2+, and Au2Pd3+) toward molecular oxygen was investigated in an ion trap experiment under multi-collision conditions and compared to the reactivities of bare Aun+ and Pdm+ (n, m = 2 - 5) clusters. Reaction kinetics measurements revealed that the reaction rate is mainly determined by the number of palladium atoms in the clusters and only weakly influenced by additional gold atoms. The same holds true for the observed reaction product distributions. Most interestingly, the most reactive cluster ions Pd3+, Au2Pd3+, and Pd5+ exhibit a strong preference to form tetroxide products, AunPdmO4+. In addition, employing temperature dependent mass spectrometry, a second adsorption species consisting of several weakly bound oxygen molecules was identified for all investigated palladium containing clusters which is, however, only formed at cryogenic temperatures. All these observations suggest that the gold atoms largely act upon a spectator role in the reaction of the binary clusters. Nevertheless, a rough estimation of the relative O2 binding energies via statistical rate theory indicates that the addition of gold to the Pdn+ clusters decreases the O2-cluster interaction strength, although the reaction rate stays constant. This effect in the binary clusters may be of importance to a potential activation and dissociation of the adsorbed O2 molecules. ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.

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

    PubMed

    Kim, Sang-Yoon; Lim, Woochang

    2015-01-01

    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 J(inter) and the average number of intermodular links per interneuron M(syn)(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 J(inter) seems to play "dual" roles for the pacing between spikes in each subnetwork. For large J(inter), due to strong inhibition it plays a destructive role to "spoil" the pacing between spikes, while for small J(inter) it plays a constructive role to "favor" the pacing between spikes. Through competition between the constructive and the destructive roles of J(inter), there exists an intermediate optimal J(inter) at which the pacing degree between spikes becomes maximal. In contrast, the average number of intermodular links per interneuron M(syn)(inter) seems to play a role just to favor the pacing between spikes. With increasing M(syn)(inter), the pacing degree between spikes increases monotonically thanks to the increase in the degree of effectiveness of global communication between spikes

  5. 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

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

    PubMed

    Kim, Sang-Yoon; Lim, Woochang

    2015-01-01

    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 J(inter) and the average number of intermodular links per interneuron M(syn)(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 J(inter) seems to play "dual" roles for the pacing between spikes in each subnetwork. For large J(inter), due to strong inhibition it plays a destructive role to "spoil" the pacing between spikes, while for small J(inter) it plays a constructive role to "favor" the pacing between spikes. Through competition between the constructive and the destructive roles of J(inter), there exists an intermediate optimal J(inter) at which the pacing degree between spikes becomes maximal. In contrast, the average number of intermodular links per interneuron M(syn)(inter) seems to play a role just to favor the pacing between spikes. With increasing M(syn)(inter), the pacing degree between spikes increases monotonically thanks to the increase in the degree of effectiveness of global communication between spikes

  7. 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.

  8. Structural and electronic properties of small silver-sulfur clusters: A density functional study

    NASA Astrophysics Data System (ADS)

    Li, Yan-Fang; Li, Yang; Li, Ying; Tan, Jia-Jin; Li, Hui-Li

    2016-10-01

    Density functional theory calculations have been performed to systematically investigate the structural and electronic properties of neutral and anionic AgnSm (2≤n+m≤6) clusters. The results show that the ground-state structures of neutral clusters are different from those of anionic clusters. Theoretical electron detachment energies (both vertical and adiabatic) are compared with the experimental measurements to verify the ground states of silver-sulfur clusters obtained in the present study. For both neutral and anionic systems, the highest occupied-lowest unoccupied molecular orbital energy gaps exhibit an odd-even oscillation as a function of the cluster size. In addition, the natural population analysis reveals that the charges transfer from Ag atoms to S atoms in AgnSm clusters, and the extra electron of AgnSm- clusters is mainly localized on the 3p subshells of S atoms.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. [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.

  14. Population-based contact investigation of a cluster of tuberculosis cases in a small village.

    PubMed

    Castilla, J; Palmera, R; Navascués, A; Abeti, M; Guillermo, A; Irisarri, F; Jiménez, M S; García Cenoz, M; Barricarte, A

    2009-10-01

    A cluster of five cases of tuberculosis (TB) in persons aged 19-23 years who were not close contacts was detected in a small village in Spain in 2006. All culture isolates had the same chromosomal-DNA restriction pattern. Contact investigations of family members, friends, workmates and schoolmates were complemented with tuberculin screening offered to the resident population born between 1976 and 1995. Expanded contact tracing detected two new cases of TB, 27 tuberculin conversions and an excess of latent tuberculosis infections (LTI) in persons born between 1978 and 1990. The contacts of two cases had a significantly elevated prevalence of LTI. Two secondary cases of TB, 33.3% of those diagnosed with LTI and 47.8% of the converters were unaware of any contact with the TB cases, but had frequented some of the same bars. This study suggests that a considerable percentage of the episodes of TB transmission in young people may escape detection in conventional contact studies.

  15. 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.

  16. 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.

  17. 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

  18. 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.

  19. Geometries, stabilities and electronic properties of small-sized Pd2-doped Sin (n = 1-11) clusters

    NASA Astrophysics Data System (ADS)

    Ji, Xiao-Xu; Li, Jing; Wang, Chong; Zhang, Shuai; Lu, Cheng; Li, Gen-Quan

    2015-11-01

    The geometries, growth patterns, relative stabilities and electronic properties of small-sized Pd2Sin and Sin+2 (n = 1-11) clusters are systematically studied using the hybrid density functional theory method B3LYP. The optimised structures revealed that the lowest energy Pd2Sin clusters are not similar to those of pure Sin clusters. When n = 9, one Pd atom in Pd2Si9 completely falls into the centre of the Si outer frame, forming metal-encapsulated Si cages. On the basis of the optimised structures, the averaged binding energy, fragmentation energy, second-order energy difference and highest occupied-lowest unoccupied molecular orbital energy gap are calculated. It is found that the Pd2Si5 and Pd2Si7 clusters have stronger relative stabilities among the Pd2Sin clusters. Additionally, the stabilities of Sin+2 clusters have been reduced by the doping of Pd impurity. The natural population and natural electronic configuration analysis indicated that the Pd atoms possess negative charges for n = 1-11 and there exist the spd hybridisation in the Pd atom. Finally, the chemical hardness, chemical potential, electrostatic potential and polarisability are discussed.

  20. Distinct Short-Range Order Is Inherent to Small Amorphous Calcium Carbonate Clusters (<2 nm).

    PubMed

    Sun, Shengtong; Chevrier, Daniel M; Zhang, Peng; Gebauer, Denis; Cölfen, Helmut

    2016-09-26

    Amorphous intermediate phases are vital precursors in the crystallization of many biogenic minerals. While inherent short-range orders have been found in amorphous calcium carbonates (ACCs) relating to different crystalline forms, it has never been clarified experimentally whether such orders already exist in very small clusters less than 2 nm in size. Here, we studied the stability and structure of 10,12-pentacosadiynoic acid (PCDA) protected ACC clusters with a core size of ca. 1.4 nm consisting of only seven CaCO3 units. Ligand concentration and structure are shown to be key factors in stabilizing the ACC clusters. More importantly, even in such small CaCO3 entities, a proto-calcite short-range order can be identified but with a relatively high degree of disorder that arises from the very small size of the CaCO3 core. Our findings support the notion of a structural link between prenucleation clusters, amorphous intermediates, and final crystalline polymorphs, which appears central to the understanding of polymorph selection. PMID:27611501

  1. Metallicities and radial velocities of two stellar clusters located in the outer regions of the Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Gramajo, L. V.; Parisi, M. C.; Clariá, J. J.; Geisler, D.; Vásquez, S.; Da Costa, G.; Grebel, E. K.

    2016-08-01

    We studied near-infrared spectra of red giant stars in two Small Magellanic Cloud (SMC) clusters. We used the Caii lines to measure radial velocities as well as the equivalent widths of these lines to determine metallicity. The two studied clusters (L32 and L38) are projected on the outer regions of the SMC so they are particularly interesting to examine the possible existence of a change of sign in the metallicity gradient in the outer regions, as suggested by a recent study.

  2. Interaction between Metal Impurities and Small-Angle Grain Boundaries on Recombination Properties in Multicrystalline Silicon for Solar Cells

    NASA Astrophysics Data System (ADS)

    Sameshima, Takashi; Miyazaki, Naoto; Tsuchiya, Yuki; Hashiguchi, Hiroki; Tachibana, Tomihisa; Kojima, Takuto; Ohshita, Yoshio; Arafune, Koji; Ogura, Atsushi

    2012-04-01

    Recombination properties at small-angle grain boundaries (SA-GBs) in multicrystalline silicon were evaluated. After Fe contamination, the electron-beam-induced current (EBIC) contrast at most SA-GBs became stronger, especially at >1.5°. After Al gettering, EBIC contrast of most <1.5° SA-GBs became as weak as before contamination. Then, some EBIC contrast of >1.5° SA-GBs showed comparable contrast before gettering. In addition, there were SA-GBs which have different recombination properties even with the same misorientation angle. Between these SA-GBs, there were differences in the rotation axis, boundary direction, and existence of defects. The associativity of metals might be affected by the existence of defects caused by these differences.

  3. 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.

  4. 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

  5. Silicon nanowires with high-k hafnium oxide dielectrics for sensitive detection of small nucleic acid oligomers.

    PubMed

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

    2012-07-24

    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 (HfO(2)), 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 SiNWFETs has been small oligonucleotides, more specifically, microRNA (miRNA). MicroRNAs are small RNA oligonucleotides which bind to mRNAs, 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 HfO(2) 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 <100 fM detection levels of the miR-10b DNA analogue, with a theoretical limit of detection of 1 fM. Moreover, the noncomplementary DNA target strand, based on miR-21, showed very little response, indicating a highly sensitive and highly selective biosensing platform.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. Interaction of nanosecond laser pulse with tetramethyl silane (Si(CH3)4) clusters: Generation of multiply charged silicon and carbon ions

    NASA Astrophysics Data System (ADS)

    Badani, Purav M.; Das, Soumitra; Mundlapati, Venkateswara Rao; Sharma, Pramod; Vatsa, Rajesh K.

    2011-12-01

    Present work reports significantly high levels of ionization, eventually leading to Coulomb explosion of Tetramethyl silane (TMS) clusters, on interaction with laser pulses of intensity ˜109 W/cm2. Tetramethyl silane clusters, prepared by supersonic expansion were photoionized at 266, 355 or 532 nm and the resultant ions were detected using time-of-flight mass spectrometer. It is observed that wavelength of irradiation and the size of the cluster are crucial parameters which drastically affect the nature of charge species generated upon photoionization of cluster. The results show that clusters absorb significantly higher energy from the laser field at longer wavelengths (532 nm) and generate multiply charged silicon and carbon ions which have large kinetic energies. Further, laser-cluster interaction at different wavelengths has been quantified and charge densities at 266, 355 and 532 nm are found to be 4x 1010, 5x 1010 and 5x 1011 charges/cm3 respectively. These unusual results have been rationalized based on dominance of secondary ionization processes at 532 nm ultimately leading to Coulomb explosion of clusters. In another set of experiments, multiply charged ions of Ar (up to +5 state) and Kr (up to +6 state) were observed when TMS doped inert gas clusters were photoionized at 532 and 355 nm. The extent of energy absorption at these two wavelengths is clearly manifested from the charge state of the atomic ions generated upon Coulomb disintegration of the doped cluster. These experiments thus demonstrate a novel method for generation of multiply charged atomic ions of inert gases at laser intensity of ˜ 109 W/cm2. The average size of the cluster exhibiting Coulomb explosion phenomena under giga watt intensity conditions has been estimated to be ˜ 6 nm. Experimental results obtained in the present work agree qualitatively with the model proposed earlier [D. Niu, H. Li, F. Liang, L. Wen, X. Luo, B. Wang, and H. Qu, J. Chem. Phys. 122, 151103(2005)] and point

  11. Breakdown of the Hume-Rothery rules in sub-nanometer-sized Ta-containing bimetallic small clusters.

    PubMed

    Miyajima, Ken; Fukushima, Naoya; Himeno, Hidenori; Yamada, Akira; Mafuné, Fumitaka

    2009-12-01

    The Hume-Rothery rules are empirical rules to predict the solid solubility of metals. We examined whether the rules hold for sub-nanometer-sized small particles. We prepared bimetallic cluster ions in the gas phase by a double laser ablation technique. Taking advantage of the magic compositions of the bimetallic cluster ions relating to the distinguished stabilities, the coalescence or the segregation of Ta and another element in the sub-nanometer-sized clusters was discussed. It was found that W, Nb, and Mo readily coalesce with Ta, while Ag, Al, Au, Co, Cu, Fe, Hf, Ni, Pt, Ti, and V are segregated from Ta. On the basis of these results, we concluded that the Hume-Rothery rules do not hold for sub-nanometer-sized particles. PMID:19894706

  12. Breakdown of the Hume-Rothery rules in sub-nanometer-sized Ta-containing bimetallic small clusters.

    PubMed

    Miyajima, Ken; Fukushima, Naoya; Himeno, Hidenori; Yamada, Akira; Mafuné, Fumitaka

    2009-12-01

    The Hume-Rothery rules are empirical rules to predict the solid solubility of metals. We examined whether the rules hold for sub-nanometer-sized small particles. We prepared bimetallic cluster ions in the gas phase by a double laser ablation technique. Taking advantage of the magic compositions of the bimetallic cluster ions relating to the distinguished stabilities, the coalescence or the segregation of Ta and another element in the sub-nanometer-sized clusters was discussed. It was found that W, Nb, and Mo readily coalesce with Ta, while Ag, Al, Au, Co, Cu, Fe, Hf, Ni, Pt, Ti, and V are segregated from Ta. On the basis of these results, we concluded that the Hume-Rothery rules do not hold for sub-nanometer-sized particles.

  13. 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.

  14. 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.

  15. 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.

  16. Many-body forces and electron correlation in small metal clusters

    NASA Astrophysics Data System (ADS)

    Kaplan, Ilya G.; Hernández-Cobos, Jorge; Ortega-Blake, Iván; Novaro, Octavio

    1996-04-01

    The many-body decomposition of the interaction energy for BeN and LiN (N=2 to 4) clusters is calculated in two approximations: the self-consistent-field method and the Mo/ller-Plesset perturbation theory up to the fourth order. This allows us to estimate the electron-correlation contributions to the many-body forces. The explicit expressions for these contributions in the perturbation theory formalism are obtained. We present a comparative analysis of the role of electron correlations in the BeN and LiN cluster formations and in the many-body interactions in these clusters. As follows from our results, the contribution of electron correlation to many-body interactions is essential for both the BeN and LiN clusters, especially for the latter ones, where nonadditivities are surprisingly large.

  17. 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.

  18. Transport, dissociation and rotation of small self-interstitial atom clusters in tungsten

    NASA Astrophysics Data System (ADS)

    Zhou, W. H.; Zhang, C. G.; Li, Y. G.; Zeng, Z.

    2014-10-01

    Numerical calculations have been performed to study the thermal motion of self-interstitial atom (SIA) clusters in tungsten (W). Molecular dynamics simulations show that SIA clusters exhibit a fast one-dimensional (1D) motion along the close packed <1 1 1> direction accompanied by a significant mass transport in this direction. A low frequency vibration mode is identified and considered to assist the motion of SIAs. The migration energy of SIA clusters are weakly dependent on their size in the average value of 0.019 eV, which is due to the strong interaction between SIAs revealed by calculating the potential energy curve of artificially moving the SIAs along <1 1 1> direction as well as nudged elastic band (NEB) method. The rotation process of SIA cluster is studied by activation-relaxation technique and the results show that SIA cluster presents complex rotation process. Our results on the motion SIA cluster may provide updated understanding on the performance decay of materials related to SIA defects.

  19. Effect of Co doping on catalytic activity of small Pt clusters

    NASA Astrophysics Data System (ADS)

    Dhilip Kumar, T. J.; Zhou, Chenggang; Cheng, Hansong; Forrey, Robert C.; Balakrishnan, N.

    2008-03-01

    Platinum is the most widely used catalyst in fuel cell electrodes. Designing improved catalysts with low or no platinum content is one of the grand challenges in fuel cell research. Here, we investigate electronic structures of Pt4 and Pt3Co clusters and report a comparative study of adsorption of H2, O2, and CO molecules on the two clusters using density functional theory. The adsorption studies show that H2 undergoes dissociative chemisorption on the tetrahedral clusters in head on and side on approaches at Pt centers. O2 dissociation occurs primarily in three and four center coordinations and CO prefers to adsorb on Pt or Co atop atoms. The adsorption energy of O2 is found to be higher for the Co doped cluster. For CO, the Pt atop orientation is preferred for both Pt4 and Pt3Co tetrahedral clusters. Adsorption of CO molecule on tetrahedral Pt3Co in side on approach leads to isomerization to planar rhombus geometry. An analysis of Hirshfeld charge distribution shows that the clusters become more polarized after adsorption of the molecules.

  20. Effect of Co doping on catalytic activity of small Pt clusters.

    PubMed

    Dhilip Kumar, T J; Zhou, Chenggang; Cheng, Hansong; Forrey, Robert C; Balakrishnan, N

    2008-03-28

    Platinum is the most widely used catalyst in fuel cell electrodes. Designing improved catalysts with low or no platinum content is one of the grand challenges in fuel cell research. Here, we investigate electronic structures of Pt(4) and Pt(3)Co clusters and report a comparative study of adsorption of H(2), O(2), and CO molecules on the two clusters using density functional theory. The adsorption studies show that H(2) undergoes dissociative chemisorption on the tetrahedral clusters in head on and side on approaches at Pt centers. O(2) dissociation occurs primarily in three and four center coordinations and CO prefers to adsorb on Pt or Co atop atoms. The adsorption energy of O(2) is found to be higher for the Co doped cluster. For CO, the Pt atop orientation is preferred for both Pt(4) and Pt(3)Co tetrahedral clusters. Adsorption of CO molecule on tetrahedral Pt(3)Co in side on approach leads to isomerization to planar rhombus geometry. An analysis of Hirshfeld charge distribution shows that the clusters become more polarized after adsorption of the molecules. PMID:18376957

  1. 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.

  2. 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.

  3. Effect of small versus large clusters of fish school on the yield of a purse-seine small pelagic fishery including a marine protected area.

    PubMed

    Hieu, Nguyen Trong; Brochier, Timothée; Tri, Nguyen-Huu; Auger, Pierre; Brehmer, Patrice

    2014-09-01

    We consider a fishery model with two sites: (1) a marine protected area (MPA) where fishing is prohibited and (2) an area where the fish population is harvested. We assume that fish can migrate from MPA to fishing area at a very fast time scale and fish spatial organisation can change from small to large clusters of school at a fast time scale. The growth of the fish population and the catch are assumed to occur at a slow time scale. The complete model is a system of five ordinary differential equations with three time scales. We take advantage of the time scales using aggregation of variables methods to derive a reduced model governing the total fish density and fishing effort at the slow time scale. We analyze this aggregated model and show that under some conditions, there exists an equilibrium corresponding to a sustainable fishery. Our results suggest that in small pelagic fisheries the yield is maximum for a fish population distributed among both small and large clusters of school.

  4. Spectroscopic Study of Local Interactions of Platinum in Small [CexOy]Ptx' - Clusters

    NASA Astrophysics Data System (ADS)

    Ray, Manisha; Kafader, Jared O.; Chick Jarrold, Caroline

    2016-06-01

    Cerium oxide is a good ionic conductor, and the conductivity can be enhanced with oxygen vacancies and doping. This conductivity may play an important role in the enhancement of noble or coinage metal toward the water-gas shift reaction when supported by cerium oxide. The ceria-supported platinum catalyst in particular has received much attention because of higher activity at lower temperatures (LT) compared to the most common commercial LT-WGS catalyst. We have used a combination of anion photoelectron spectroscopy and density functional theory calculations to study the interesting molecular and electronic structures and properties of cluster models of ceria-supported platinum. [CexOy]Ptx' - (x,x'=1,2 ; y≤2x') clusters exhibit evidence of ionic bonding possible because of the high electron affinity of Pt and the low ionization potential of cerium oxide clusters. In addition, Pt- is a common daughter ion resulting from photodissociation of [CexOy]Ptx' - clusters. Finally, several of the anion and neutral clusters have profoundly different structures. These features may play a role in the enhancement of catalytic activity toward the water-gas shift reaction.

  5. 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

  6. 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.

  7. Space-time stick-breaking processes for small area disease cluster estimation.

    PubMed

    Hossain, Md Monir; Lawson, Andrew B; Cai, Bo; Choi, Jungsoon; Liu, Jihong; Kirby, Russell S

    2013-03-01

    We propose a space-time stick-breaking process for the disease cluster estimation. The dependencies for spatial and temporal effects are introduced by using space-time covariate dependent kernel stick-breaking processes. We compared this model with the space-time standard random effect model by checking each model's ability in terms of cluster detection of various shapes and sizes. This comparison was made for simulated data where the true risks were known. For the simulated data, we have observed that space-time stick-breaking process performs better in detecting medium- and high-risk clusters. For the real data, county specific low birth weight incidences for the state of South Carolina for the years 1997-2007, we have illustrated how the proposed model can be used to find grouping of counties of higher incidence rate.

  8. 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

  9. The hydrogen storage properties of Na decorated small boron cluster B6Na8

    NASA Astrophysics Data System (ADS)

    Tang, Chunmei; Wang, Zhiguo; Zhang, Xue; Wen, Ninghua

    2016-09-01

    The binding energy of the Na atoms to the hollow sites of the B6 cage is larger than the experimental cohesive energy of bulk Na, so the clustering of Na atoms can be avoided. The polarization interaction dominates the adsorption of H2 by the B6Na8 cluster. The Na-coated B6Na8sbnd B8sbnd B6Na8 complex with the dispersive Na atoms and four H2 molecules adsorbed per Na can serve as better building blocks of polymers than the (B6Na8)2 dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on sp2-terminated boron chains.

  10. 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.

  11. 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.

  12. Investigation of the reactions of small neutral iron oxide clusters with methanol

    NASA Astrophysics Data System (ADS)

    Xie, Yan; Dong, Feng; Heinbuch, Scott; Rocca, Jorge J.; Bernstein, Elliot R.

    2009-03-01

    Reactions of neutral iron oxide clusters (FemOn, m =1-2, n =0-5) with methanol (CH3OH) in a fast flow reactor are investigated by time of flight mass spectrometry. Detection of the neutral iron oxide cluster distribution and reaction intermediates and products is accomplished through single photon ionization by a 118 nm (10.5 eV) VUV laser. Partially deuterated methanol (CD3OH) is employed to distinguish reaction products and reaction mechanisms. Three major reactions are identified experimentally: CH3OH association with FeO; methanol dehydrogenation on FeO1,2 and Fe2O2-5; and (CH2O)Fe formation. Density functional theory calculations are carried out to identify reaction products, and to explore the geometric and electronic structures of the iron oxide clusters, reaction intermediates, and transition states, and to evaluate reaction pathways. Neutral formaldehyde is calculated to be formed on FeO1,2 and Fe2O2-5 clusters. Hydrogen transfer from methanol to iron oxide clusters occurs first from the O-H moiety of methanol, and is followed by a hydrogen transfer from the C-H moiety of methanol. Computational results are in good agreement with experimental observations and reveal reaction mechanisms for neutral iron oxide clusters taking methanol to formaldehyde through various reaction intermediates. Based on the experimental results and the calculated reaction mechanisms and pathways, complete catalytic cycles are suggested for the heterogeneous reaction of CH3OH to CH2O facilitated by an iron oxide catalyst.

  13. Small yttrium-carbon and lanthanum-carbon clusters: Rings are most stable

    SciTech Connect

    Strout, D.L.; Hall, M.B.

    1996-11-14

    A theoretical study has been undertaken to determine the energetics of a variety of neutral and cationic isomeric forms of metal clusters MC{sub x}, where M = Y or La and x = 3-6. Included in this study are cyclic molecules and linear molecules, as well as recently-proposed `kite` structures. Geometries are optimized by the B3LYP density functional method, and energies are computed with the coupled-cluster method. The major conclusion of this work is that cyclic structures are the most stable, a result which holds for both yttrium and lanthanum and for both cations and neutral molecules. 19 refs., 1 fig., 2 tabs.

  14. Hydrogen-bond cooperative effects in small cyclic water clusters as revealed by the interacting quantum atoms approach.

    PubMed

    Guevara-Vela, José Manuel; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Hernández-Trujillo, Jesús; Christiansen, Ove; Francisco, Evelio; Martín Pendás, Angel; Rocha-Rinza, Tomás

    2013-10-11

    The cooperative effects of hydrogen bonding in small water clusters (H2 O)n (n=3-6) have been studied by using the partition of the electronic energy in accordance with the interacting quantum atoms (IQA) approach. The IQA energy splitting is complemented by a topological analysis of the electron density (ρ(r)) compliant with the quantum theory of atoms-in-molecules (QTAIM) and the calculation of electrostatic interactions by using one- and two-electron integrals, thereby avoiding convergence issues inherent to a multipolar expansion. The results show that the cooperative effects of hydrogen bonding in small water clusters arise from a compromise between: 1) the deformation energy (i.e., the energy necessary to modify the electron density and the configuration of the nuclei of the isolated water molecules to those within the water clusters), and 2) the interaction energy (Eint ) of these contorted molecules in (H2 O)n . Whereas the magnitude of both deformation and interaction energies is enhanced as water molecules are added to the system, the augmentation of the latter becomes dominant when the size of the cluster is increased. In addition, the electrostatic, classic, and exchange components of Eint for a pair of water molecules in the cluster (H2 O)n-1 become more attractive when a new H2 O unit is incorporated to generate the system (H2 O)n with the last-mentioned contribution being consistently the most important part of Eint throughout the hydrogen bonds under consideration. This is opposed to the traditional view, which regards hydrogen bonding in water as an electrostatically driven interaction. Overall, the trends of the delocalization indices, δ(Ω,Ω'), the QTAIM atomic charges, the topology of ρ(r), and the IQA results altogether show how polarization, charge transfer, electrostatics, and covalency contribute to the cooperative effects of hydrogen bonding in small water clusters. It is our hope that the analysis presented in this paper could

  15. Physical properties of small water clusters in low and moderate electric fields

    NASA Astrophysics Data System (ADS)

    Acosta-Gutiérrez, S.; Hernández-Rojas, J.; Bretón, J.; Llorente, J. M. Gomez; Wales, D. J.

    2011-09-01

    Likely candidates for the lowest minima of water clusters (H2O)N for N ⩽ 20 interacting with a uniform electric field strength in the range E ⩽ 0.6 V/Å have been identified using basin-hopping global optimization. Two water-water model potentials were considered, namely TIP4P and the polarizable Dang-Chang potential. The two models produce some consistent results but also exhibit significant differences. The cluster internal energy and dipole moment indicate two varieties of topological transition in the structure of the global minimum as the field strength is increased. The first takes place at low field strengths (0.1 V/Åcluster stretches along the field direction, the larger clusters (N > 10) usually forming helical structures.

  16. Effect of disorder on the structure of small aluminum clusters during heat treatment

    NASA Astrophysics Data System (ADS)

    Gafner, Yu. Ya.; Baidyshev, V. S.; Gafner, S. L.

    2015-01-01

    The boundaries of thermal stability of the initial face-centered cubic (fcc) phase in perfect aluminum clusters with a diameter up to 3 nm have been investigated by the molecular dynamics method using a modified tight-binding (TB-SMA) potential. Based on the performed computer analysis, it has been concluded that, in most cases, for aluminum clusters with sizes up to D = 2.5 nm, the most stable configuration is the structure with pentagonal symmetry. With a further increase in the number of atoms, the fcc structure becomes more stable. The influence of the degree of disorder of nanocompacted aluminum particles up to 4 nm in diameter on the formation of a crystal structure during heat treatment has been analyzed. It has been shown that, under the effect of the temperature factor, the clusters undergo a transition from the initial fcc phase to other structural modifications, including those with pentagonal symmetry, even in the case of clusters with fairly large sizes.

  17. 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.

  18. 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.

  19. Extreme ionization leading to Coulomb explosion of small palladium and zirconium oxide clusters and reactivity with carbon monoxide.

    PubMed

    Ross, Matt W; Castleman, A W

    2013-02-14

    Reported herein are strong-field ionization studies of small, neutral Pd(x)O(y) and Zr(x)O(y) clusters made using ultrafast laser pulses (~100 fs) centered at 624 nm. An enhancement in ionization of nearly 1.5 orders of magnitude lower in laser intensity than predicted from literature values is observed for both systems due to clustering. The change in enhancement upon addition of carbon monoxide at different pressures was also studied. Enhancement of high charge states of palladium was found to decrease upon CO addition, whereas in the case of the zirconium system, high charge states of zirconium were observed to increase. Pd and ZrO showed similar reactivity trends with CO and were found to have similar reactivity ratios in accord with their isovalent nature.

  20. 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.

  1. 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

  2. Reconstruction of small-scale galaxy cluster substructure with lensing flexion

    NASA Astrophysics Data System (ADS)

    Cain, Benjamin; Bradač, Maruša; Levinson, Rebecca

    2016-09-01

    We present reconstructions of galaxy-cluster-scale mass distributions from simulated gravitational lensing data sets including strong lensing, weak lensing shear, and measurements of quadratic image distortions - flexion. The lensing data is constructed to make a direct comparison between mass reconstructions with and without flexion. We show that in the absence of flexion measurements, significant galaxy-group scale substructure can remain undetected in the reconstructed mass profiles, and that the resulting profiles underestimate the aperture mass in the substructure regions by ˜25 - 40%. When flexion is included, subhaloes down to a mass of ˜3 × 1012 M⊙ can be detected at an angular resolution smaller than 10″. Aperture masses from profiles reconstructed with flexion match the input distribution values to within an error of ˜13%, including both statistical error and scatter. This demonstrates the important constraint that flexion measurements place on substructure in galaxy clusters and its utility for producing high-fidelity mass reconstructions.

  3. 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

    2016-01-22

    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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. 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

  10. Structure and diffusion of small Ag and Au clusters on the regular MgO (100) surface

    NASA Astrophysics Data System (ADS)

    Barcaro, G.; Fortunelli, A.

    2007-02-01

    The lowest energy structures and the diffusion energy barriers of small MN (N = 1 4) Ag and Au clusters absorbed on the regular MgO (100) surface are investigated via density-functional (DF) calculations, using two different xc-functionals (PBE and LDA). In agreement with previous work, it is found that the lowest-energy structures of Ag and Au clusters in this size-range exhibit a strong 'metal-on-top' effect, by which the clusters are absorbed atop oxygen ions in a linear (dimer) or planar (trimer and tetramer) configuration perpendicular to the surface. The corresponding diffusion mechanisms range from monomer hopping, to dimer leapfrog (Ag2) or hopping (Au2), trimer walking, tetramer walking (Ag4) or rocking and rolling (Au4), exhibiting interesting differences between Ag and Au. An analysis of the corresponding energy barriers shows that trimers can diffuse at least as fast as monomers, while tetramers and (especially in the case of gold) dimers present somewhat higher barriers, but are anyway expected to be mobile on the surface at the temperatures of molecular beam epitaxy (MBE) experiments. The calculated PBE diffusion energy barriers compare reasonably well with the values extracted from the analysis of recent MBE experimental data, with the LDA predicting slightly higher barriers in the case of gold.

  11. Jet-Cooled High Resolution Infrared Spectroscopy of Small Van Der Waals SF_6 Clusters

    NASA Astrophysics Data System (ADS)

    Asselin, Pierre; Boudon, Vincent; Potapov, Alexey; Bruel, Laurent; Gaveau, Marc-André; Mons, Michel

    2016-06-01

    Using a pulsed slit nozzle multipass absorption spectrometer with a tunable quantum cascade laser we investigated van der Waals clusters involving sulfur hexafluoride in the spectral range near the νb{3} stretching vibration. Different sized homo-complexes were generated in a planar supersonic expansion with typically 0,5 % SF_6 diluted in 6 bar He. Firstly, several rotationally resolved parallel and perpendicular bands of (SF_6)_2, at 934,0 and 956,1 wn (#1 structure) in agreement with Takami et al. but also one band at 933,6 wn (#2 structure) never observed previously, were analyzed in light of a recent theoretical study predicting three nearly isoenergetic isomers of D2d, C2h and C_2 symmetry for the dimer. Furthermore, some broader bands were detected around 938 and 964 wn and assigned to (SF_6)_3 and (SF_6)_4 clusters on the grounds of concentration effects and/or ab initio calculations. Lastly, with 0,5 % rare gas Rg (Rg = Ne, Ar, Kr and Xe) added to the SF_6:He gas mixture, a series of van der Waals (SF_6)_2-Rg hetero-trimers were observed, which display a remarkable linear dependence of the vibrational shift with the polarizability of the rare gas atom provided that the initial SF_6 dimer structure is #2 . In the same time no transitions belonging to the binary complexes SF_6-Rg were found near the νb{3} monomer band. This result suggests a complex thermodynamics within the pulsed supersonic expansion leading to the preponderance of (SF_6)_2-Rg clusters over SF_6-Rg binary systems. R. D. Urban and M. Takami, J. Chem. Phys. 103, 9132 (1995). T. Vazhappily, A. Marjolin and K. D. Jordan, J. Phys. Chem. B, DOI: 10.1021/acs.jpcb.5b09419 (2015).

  12. 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.

  13. 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

  14. 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

  15. Negative ion productions in high velocity collision between small carbon clusters and Helium atom target

    NASA Astrophysics Data System (ADS)

    M, Chabot; K, Béroff; T, Pino; G, Féraud; N, Dothi; Padellec A, Le; G, Martinet; S, Bouneau; Y, Carpentier

    2012-11-01

    We measured absolute double capture cross section of Cn+ ions (n=1,5) colliding, at 2.3 and 2.6 a.u velocities, with an Helium target atom and the branching ratios of fragmentation of the so formed electronically excited anions Cn-*. We also measured absolute cross section for the electronic attachment on neutral Cn clusters colliding at same velocities with He atom. This is to our knowledge the first measurement of neutral-neutral charge exchange in high velocity collision.

  16. 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.

  17. 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.

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

    PubMed

    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 (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. PMID:25978892

  19. 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.

  20. 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

  1. 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

  2. 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.

  3. 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.

  4. Density-functional study of small interstitial clusters in Si: Comparison with experiments

    SciTech Connect

    Carvalho, A.; Coutinho, J.; Jones, R.; Briddon, P.R.

    2005-10-15

    Local density functional calculations are carried out on models of tri- and tetra-self-interstitial clusters in Si. Electrical levels and local vibrational modes (LVMs) of the defects are found. The latter are compared with recent experiments detailing the isotopic shifts of LVM frequencies associated with phonon replicas of the W- and X-photoluminescence lines, attributed to I{sub 3} ad I{sub 4}, respectively. While the ground state I{sub 4} structure accounts well for the measured optical and electrical data, the most stable I{sub 3} aggregates either show no gap states, or the lack for LVMs that could be linked with the W-line. Instead, this optical center can be linked to a metastable form of I{sub 3}.

  5. 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.

  6. 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)

  7. 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.

  8. 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…

  9. Interactions of small gold clusters, Aun (n=1-3), with graphyne: theoretical investigation.

    PubMed

    Azizi, Elmira; Tehrani, Zahra Aliakbar; Jamshidi, Zahra

    2014-11-01

    The interactions of gold atom and clusters (Au2 and Au3) with the active sites of graphyne (GY) have been investigated using density functional theory (PBE, PBE-D3, and B3LYP-D3). In order to compare performance of DFT functional (BP86, PBE, TPSSh, B3LYP, PBE-D3, TPSSh-D3, and B3LYP-D3), the interactions of Au2 with various functional groups such as -sp, -sp(2) and aromatic sp(2) carbon atoms, -sp, -sp(2) and aromatic sp(2)-bonds have been investigated and also compared with the ab initio MP2 results. Additionally, the nature of interactions for graphyne-Au2 complexes are interpreted by means of the natural bond orbital (NBO), the quantum theory of atoms in molecules (QTAIM) and energy decomposition analysis (EDA) and compared with those of related graphene-Au2. This study suggests that graphyne shows complex behavior in comparison to those of graphene and could also be useful in modeling of the next generation electronic devices.

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles.

    PubMed

    Marshall, Bennett D; Chapman, Walter G

    2013-08-01

    We develop a new theory for associating fluids with multiple association sites. The theory accounts for small bond angle effects such as steric hindrance, ring formation, and double bonding. The theory is validated against Monte Carlo simulations for the case of a fluid of patchy colloid particles with three patches and is found to be very accurate. Once validated, the theory is applied to study the phase diagram of a fluid composed of three patch colloids. It is found that bond angle has a significant effect on the phase diagram and the very existence of a liquid-vapor transition.

  15. The evolution of small gene clusters: evidence for an independent origin of the maltase gene cluster in Drosophila virilis and Drosophila melanogaster.

    PubMed

    Vieira, C P; Vieira, J; Hartl, D L

    1997-10-01

    We analyzed a 5,770-bp genomic region of Drosophila virilis that contains a cluster of two maltase genes showing sequence similarity with genes in a cluster of three maltase genes previously identified in Drosophila melanogaster. The D. virilis maltase genes are designated Mav1 and Mav2. In addition to being different in gene number, the cluster of genes in D. virilis differs dramatically in intron-exon structure from the maltase genes in D. melanogaster, the transcriptional orientation of the genes in the cluster also differs between the species. Our findings support a model in which the maltase gene cluster in D. virilis and D. melanogaster evolved independently. Furthermore, while in D. melanogaster the maltase gene cluster lies only 10 kb distant from the larval cuticle gene cluster, the maltase and larval cuticle gene clusters in D. virilis are located very far apart and on a different chromosome than that expected from the known chromosome arm homologies between D. virilis and D. melanogaster. A region of the genome containing the maltase and larval cuticle gene clusters appears to have been relocated between nonhomologous chromosomes.

  16. Unique DC-SIGN clustering activity of a small glycomimetic: A lesson for ligand design.

    PubMed

    Sutkeviciute, Ieva; Thépaut, Michel; Sattin, Sara; Berzi, Angela; McGeagh, John; Grudinin, Sergei; Weiser, Jörg; Le Roy, Aline; Reina, Jose J; Rojo, Javier; Clerici, Mario; Bernardi, Anna; Ebel, Christine; Fieschi, Franck

    2014-06-20

    DC-SIGN is a dendritic cell-specific C-type lectin receptor that recognizes highly glycosylated ligands expressed on the surface of various pathogens. This receptor plays an important role in the early stages of many viral infections, including HIV, which makes it an interesting therapeutic target. Glycomimetic compounds are good drug candidates for DC-SIGN inhibition due to their high solubility, resistance to glycosidases, and nontoxicity. We studied the structural properties of the interaction of the tetrameric DC-SIGN extracellular domain (ECD), with two glycomimetic antagonists, a pseudomannobioside (1) and a linear pseudomannotrioside (2). Though the inhibitory potency of 2, as measured by SPR competition experiments, was 1 order of magnitude higher than that of 1, crystal structures of the complexes within the DC-SIGN carbohydrate recognition domain showed the same binding mode for both compounds. Moreover, when conjugated to multivalent scaffolds, the inhibitory potencies of these compounds became uniform. Combining isothermal titration microcalorimetry, analytical ultracentrifugation, and dynamic light scattering techniques to study DC-SIGN ECD interaction with these glycomimetics revealed that 2 is able, without any multivalent presentation, to cluster DC-SIGN tetramers leading to an artificially overestimated inhibitory potency. The use of multivalent scaffolds presenting 1 or 2 in HIV trans-infection inhibition assay confirms the loss of potency of 2 upon conjugation and the equal efficacy of chemically simpler compound 1. This study documents a unique case where, among two active compounds chemically derived, the compound with the lower apparent activity is the optimal lead for further drug development.

  17. A density functional study of small AlxOy (x,y=1-4) clusters and their thermodynamic properties

    NASA Astrophysics Data System (ADS)

    Patzer, A. B. C.; Chang, Ch.; Sedlmayr, E.; Sülzle, D.

    2005-03-01

    We report thermodynamic properties of small aluminium oxide clusters of mixed stoichiometric ratio AlxOy (x,y=1-4). The rigid rotator-harmonic oscillator approximation is used to calculate the partition function as it is generally applied in thermodynamic studies of polyatomic molecules. The molecular data used to set up the partition functions were computed by density functional techniques employing the BP86 gradient corrected exchange correlation functional. Thereby, the results of three species viz. AlO4, Al4O2, and Al4O3 previously not reported in the literature are included in this study. Equilibrium geometric parameters, energies, selected harmonic vibrational wave numbers of energetically low lying stationary points are presented along with corresponding absorption coefficients. The resulting thermodynamic functions of aluminium oxides are consistent with the JANAF thermochemical data compilation. These functions are used to determine the temperature dependent chemical equilibrium partial pressure distributions for different aluminium to oxygen ratios.

  18. 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.

  19. 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.

  20. Novel Silicon-Carbon Nanostructures: A DFT Study on the Stability of Si60C2n (n= 3, 10, 12) Clusters.

    NASA Astrophysics Data System (ADS)

    Srinivasan, A.; Huda, M. N.; Ray, A. K.

    2006-03-01

    In this work, we extend our previous work on Si60C2n (n=1, 2) clusters by the addition of six, twenty and twenty-four carbon atoms on the surfaces of the Si60 cages by substitution and inside the cage at various symmetry orientations [1]. The theoretical formalism used is the generalized gradient approximation to density functional theory and full geometry and spin optimizations have been performed using the Gaussian 03 software. For the silicon atom, the Hay-Wadt pseudo-potential with the associated basis set is used for the core and the valence electrons, respectively. For the carbon atom, the Dunning/Huzinaga double zeta basis set is employed. Different electronic properties of these nanostructures will be discussed in detail. The binding energy per atom for these nanostructures increases with the number of carbon atoms, with the structures having carbon atoms on the surface being more stable. The stability of the nanostructures depends on the orientation of the carbon atoms, as well as on the natures of Si-C and C-C bondings. [1] A. Srinivasan, M. N. Huda and A. K. Ray, Phys. Rev. A, in press; A. Srinivasan and A. K. Ray, J. Nanosci. and Nanotech., in press.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Coexistence of interacting ferromagnetic clusters and small antiferromagnetic clusters in La0.5Ba0.5CoO3.

    PubMed

    Kumar, Devendra; Banerjee, A

    2013-05-29

    We report detailed dc magnetization and linear and nonlinear ac susceptibility measurements on the hole doped disordered cobaltite La0.5Ba0.5CoO3. Our results show that the magnetically ordered state of the system consists of coexisting non-ferromagnetic phases along with percolating ferromagnetic clusters. The percolating ferromagnetic clusters possibly start a magnetic ordering at the Curie temperature of 201.5(5) K. The non-ferromagnetic phases mainly consist of antiferromagnetic clusters with size smaller than the ferromagnetic clusters. Below the Curie temperature the system exhibits an irreversibility in the field cooled and zero field cooled magnetization and a frequency dependence in the peak of ac susceptibility. These dynamical features indicate the possible coexistence of spin-glass phase along with ferromagnetic clusters similar to La(1-x)Sr(x)CoO3 (x ≥ 0.18), but the absence of field divergence in the third harmonic of ac susceptibility and zero field cooled memory clearly rule out any such possibility. We argue that the spin-glass phase in La(1-x)Sr(x)CoO3 (x ≥ 0.18) is associated with the presence of incommensurate antiferromagnetic ordering in non-ferromagnetic phases, which is absent in La0.5Ba0.5CoO3. Our analysis shows that the observed dynamical features in La0.5Ba0.5CoO3 may be due to progressive thermal blocking of ferromagnetic clusters, which is further confirmed by Wohlfarth's model of superparamagnetism. The frequency dependence of the peak of ac susceptibility obeys the Vogel-Fulcher law with τ0 ≈ 10(-9) s. This together with the existence of an AT-line in H-T space indicates the presence of significant inter-cluster interaction among these ferromagnetic clusters.

  6. 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.

  7. 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.

  8. Infrared spectroscopy of small protonated water clusters, H(+)(H2O)n (n = 2-5): isomers, argon tagging, and deuteration.

    PubMed

    Douberly, G E; Walters, R S; Cui, J; Jordan, K D; Duncan, M A

    2010-04-01

    Infrared photodissociation spectroscopy is reported for mass-selected H(+)(H(2)O)(n) complexes and their deuterated analogues with and without argon "tagging." H(+)(H(2)O)(n)Ar(m) and D(+)(D(2)O)(n)Ar(m) complexes are studied in the O-H (O-D) stretching region for clusters in the small size range (n = 2-5). Upon infrared excitation, these clusters fragment by the loss of either argon atoms or one or more intact water molecules. Their excitation spectra show distinct bands in the region of the symmetric and asymmetric stretches of water and in the hydrogen bonding region. Experimental studies are complemented by computational work that explores the isomeric structures, their energetics and vibrational spectra. The addition of an argon atom is essential to obtain photodissociation for the n = 2-3 complexes, and specific inclusion of the argon in calculations is necessary to reproduce the measured spectra. For n = 3-5, spectra are obtained both with and without argon. The added argon atom allows selection of a subset of colder clusters and it increases the photodissociation yield. Although most of these clusters have more than one possible isomeric structure, the spectra measured correspond to a single isomer that is computed to be the most stable. Deuteration in these small cluster sizes leads to expected lowering of frequencies, but the spectra indicate the presence of the same single most-stable isomer for each cluster size.

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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.

  18. Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water.

    PubMed

    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, 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.

  19. Vicinage forces between molecular and atomic fragments dissociated from small hydrogen clusters and their effects on energy distributions

    SciTech Connect

    Barriga-Carrasco, Manuel D.; Garcia-Molina, Rafael

    2003-12-01

    In this paper we analyze the dynamic evolution of molecular and atomic fragments of small hydrogen clusters interacting with thin solid foils. We compare the vicinage forces, calculated within the dielectric formalism, for H{sup +}, H{sup 0}, and H{sub 2}{sup +} fragments. Using a molecular dynamics numerical code we determine the energy distribution of the fragments after interacting with the target. This distribution is compared to experimental results for protons coming from the fragmentation of v=2.02 a.u. H{sub 2}{sup +} ions impinging on an aluminum foil; a fraction of neutral H{sup 0} is needed to be included in the simulation to get a good agreement with the experimental results. The H{sub 2}{sup +} energy spectra for v=5.42 a.u. H{sub 3}{sup +} interacting with amorphous carbon is also determined. The asymmetry in the Coulomb peaks appearing in the energy spectra both experimentally and in our calculation is opposite for H{sub 2}{sup +} than in H{sup +}; kinematic effects and differences in the electronic stopping are enough to reproduce the difference in the alignment of H{sub 2}{sup +} and H{sup +} fragments.

  20. Spin-polarized Rb2 interacting with bosonic He atoms: potential energy surface and quantum structures of small clusters.

    PubMed

    Rodríguez-Cantano, R; López-Durán, David; González-Lezana, T; Delgado-Barrio, G; Villarreal, P; Yurtsever, E; Gianturco, F A

    2012-03-15

    A new full-dimension potential energy surface of the three-body He-Rb₂(³Σ(u)(+)) complex and a quantum study of small (⁴He)(N)-Rb₂(³Σ(u)(+)) clusters, 1 ≤ N ≤ 4, are presented. We have accurately fitted the ab initio points of the interaction to an analytical form and addressed the dopant's vibration, which is found to be negligible. A Variational approach and a Diffusion Monte Carlo technique have been applied to yield energy and geometric properties of the selected species. Our quantum structure calculations show a transition in the arrangements of the helium atoms from N = 2, where they tend to be separated across the diatomic bond, to N = 4, in which a closer packing of the rare gas particles is reached, guided by the dominance of the He-He potential over the weaker interaction of the latter adatoms with the doping dimer. The deepest well of the He-Rb₂ interaction is placed at the T-shape configuration, a feature which causes the dopant to be located as parallel to the helium "minidroplet". Our results are shown to agree with previous findings on this and on similar systems.

  1. 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.

  2. 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.

  3. Endohedral beryllium atoms in germanium clusters with eight and fewer vertices: how small can a cluster be and still encapsulate a central atom?

    PubMed

    Uţă, M M; King, R B

    2012-05-31

    Structures of the beryllium-centered germanium clusters Be@Ge(n)(z) (n = 8, 7, 6; z = -4, -2, 0, +2) have been investigated by density functional theory to provide some insight regarding the smallest metal cluster that can encapsulate an interstitial atom. The lowest energy structures of the eight-vertex Be@Ge(8)(z) clusters (z = -4, -2, 0, +2) all have the Be atom at the center of a closed polyhedron, namely, a D(4d) square antiprism for Be@Ge(8)(4-), a D(2d) bisdisphenoid for Be@Ge(8)(2-), an ideal O(h) cube for Be@Ge(8), and a C(2v) distorted cube for Be@Ge(8)(2+). The Be-centered cubic structures predicted for Be@Ge(8) and Be@Ge(8)(2+) differ from the previously predicted lowest energy structures for the isoelectronic Ge(8)(2-) and Ge(8). This appears to be related to the larger internal volume of the cube relative to other closed eight-vertex polyhedra. The lowest energy structures for the smaller seven- and six-vertex clusters Be@Ge(n)(z) (n = 7, 6; z = -4, -2, 0, +2) no longer have the Be atom at the center of a closed Ge(n) polyhedron. Instead, either the Ge(n) polyhedron has opened up to provide a larger volume for the Be atom or the Be atom has migrated to the surface of the polyhedron. However, higher energy structures are found in which the Be atom is located at the center of a Ge(n) (n = 7, 6) polyhedron. Examples of such structures are a centered C(2v) capped trigonal prismatic structure for Be@Ge(7)(2-), a centered D(5h) pentagonal bipyramidal structure for Be@Ge(7), a centered D(3h) trigonal prismatic structure for Be@Ge(6)(4-), and a centered octahedral structure for Be@Ge(6). Cluster buildup reactions of the type Be@Ge(n)(z) + Ge(2) → Be@Ge(n+2)(z) (n = 6, 8; z = -4, -2, 0, +2) are all predicted to be highly exothermic. This suggests that interstitial clusters having an endohedral atom inside a bare post transition element polyhedron with eight or fewer vertices are less than the optimum size. This is consistent with the experimental observation

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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.

  9. Effects of bimetallic doping on small cyclic and tubular boron clusters: B7M2 and B14M2 structures with M = Fe, Co.

    PubMed

    Pham, Hung Tan; Nguyen, Minh Tho

    2015-07-14

    Using density functional theory with the TPSSh functional and the 6-311+G(d) basis set, we extensively searched for the global minima of two metallic atoms doped boron clusters B6M2, B7M2, B12M2 and B14M2 with transition metal element M being Co and Fe. Structural identifications reveal that B7Co2, B7Fe2 and B7CoFe clusters have global minima in a B-cyclic motif, in which a perfectly planar B7 is coordinated with two metallic atoms placed along the C7 axis. The B6 cluster is too small to form a cycle with the presence of two metals. Similarly, the B12 cluster is not large enough to stabilize the metallic dimer within a double ring 2 × B6 tube. The doped B14M2 clusters including B14Co2, B14Fe2 and B14CoFe have a double ring 2 × B7 tubular shape in which one metal atom is encapsulated by the B14 tube and the other is located at an exposed position. Dissociation energies demonstrate that while bimetallic cyclic cluster B7M2 prefers a fragmentation channel that generates the B7 global minimum plus metallic dimer, the tubular structure B14M2 tends to dissociate giving a bimetallic cyclic structure B7M2 and a B@B6 cluster. The enhanced stability of the bimetallic doped boron clusters considered can be understood from the stabilizing interactions between the anti-bonding MOs of metal-metal dimers and the levels of a disk aromatic configuration (for bimetallic cyclic structures), or the eigenstates of the B14 tubular form (in case of bimetallic tubular structure).

  10. [Spatial heterogeneity of surface soil mineral components in a small catchment in Karst peak-cluster depression area, South China].

    PubMed

    Gao, Peng; Fu, Tong-Gang; Wang, Ke-Lin; Chen, Hong-Song; Zeng, Fu-Ping

    2013-11-01

    A total of 163 soil samples (0-20 cm layer) were collected from the grid sampling plots (80 m x 80 m) in Huanjiang Observation and Research Station of Karst Ecosystem in a small catchment in Karst cluster-peak depression area, South China. By using classical statistics and geostatistics, the spatial heterogeneity of mineral components (SiO2, Fe2O3, CaO, MgO, Al2O3, MnO, and TiO2) in the soils were studied. The contents of the seven soil mineral components in the study area differed greatly, being in the order of SiO2 > Al2O3 > CaO > MgO > Fe2O3 > TiO2 > MnO, and the variance coefficients also varied obviously, in the order of CaO > MgO > Fe2O3 > TiO2 > SiO2 > Al2O3 > MnO. The seven mineral components accounted for 69.4% of the total soil mass. The spatial patterns and the fittest models of the seven soil mineral components differed from each other. All the seven soil mineral components had a strong spatial autocorrelation, with shorter variation ranges and stronger spatial dependence. The Kriging contour maps indicated that the distribution patterns of soil SiO2, Fe2O3, Al2O3, MnO, and TiO2 were similar, being higher in south and east, lower in north and west, higher in depression, and lower in slope, while the distribution patterns of soil CaO and MgO were in adverse. Natural conditions (vegetation, bare rock rate, slope degree, and slope aspect, etc. ) and human disturbance were the most important factors affecting the spatial patterns of the soil mineral components. PMID:24564147

  11. [Spatial heterogeneity of surface soil mineral components in a small catchment in Karst peak-cluster depression area, South China].

    PubMed

    Gao, Peng; Fu, Tong-Gang; Wang, Ke-Lin; Chen, Hong-Song; Zeng, Fu-Ping

    2013-11-01

    A total of 163 soil samples (0-20 cm layer) were collected from the grid sampling plots (80 m x 80 m) in Huanjiang Observation and Research Station of Karst Ecosystem in a small catchment in Karst cluster-peak depression area, South China. By using classical statistics and geostatistics, the spatial heterogeneity of mineral components (SiO2, Fe2O3, CaO, MgO, Al2O3, MnO, and TiO2) in the soils were studied. The contents of the seven soil mineral components in the study area differed greatly, being in the order of SiO2 > Al2O3 > CaO > MgO > Fe2O3 > TiO2 > MnO, and the variance coefficients also varied obviously, in the order of CaO > MgO > Fe2O3 > TiO2 > SiO2 > Al2O3 > MnO. The seven mineral components accounted for 69.4% of the total soil mass. The spatial patterns and the fittest models of the seven soil mineral components differed from each other. All the seven soil mineral components had a strong spatial autocorrelation, with shorter variation ranges and stronger spatial dependence. The Kriging contour maps indicated that the distribution patterns of soil SiO2, Fe2O3, Al2O3, MnO, and TiO2 were similar, being higher in south and east, lower in north and west, higher in depression, and lower in slope, while the distribution patterns of soil CaO and MgO were in adverse. Natural conditions (vegetation, bare rock rate, slope degree, and slope aspect, etc. ) and human disturbance were the most important factors affecting the spatial patterns of the soil mineral components.

  12. Structural calculations and experimental detection of small Ga mS n clusters using time-of-flight mass spectrometry

    NASA Astrophysics Data System (ADS)

    BelBruno, J. J.; Sanville, E.; Burnin, A.; Muhangi, A. K.; Malyutin, A.

    2009-08-01

    Ga mS n clusters were generated by laser ablation of a solid sample of Ga 2S 3. The resulting molecules were analyzed in a time-of-flight mass spectrometer. In addition to atomic species, the spectra exhibited evidence for the existence of GaS3+, GaS4+, GaS5+, and GaS6+ clusters. The potential neutral and cationic structures of the observed Ga mS n clusters were computationally investigated using a density-functional approach. Reference is made to the kinetic pathways required for production of clusters from the starting point of the stoichiometric molecule or molecular ion. Cluster atomization enthalpies are compared with bulk values from the literature.

  13. Nanoisland formation of small Agn-clusters on HOPG as determined by inner-shell photoionisation spectroscopy

    NASA Astrophysics Data System (ADS)

    Al-Hada, M.; Peters, S.; Peredkov, S.; Neeb, M.; Eberhardt, W.

    2015-09-01

    XPS (3d) and Auger spectra (MNN) of deposited Agn-clusters on a non-sputtered HOPG surface have been measured. Most of the XPS and Auger spectra appear very similar to the corresponding bulk spectrum, caused by a high mobility and agglomeration of the clusters on the inert carbon surface, independent of the initial cluster size. The metallic fingerprint of the cluster-agglomerated islands is sustained under UHV conditions for several days. Oxidised Ag-islands reveal a positive binding energy shift in distinct contrast to the negative XPS shift usually observed for silver oxide bulk compounds. The XPS binding energy shift has been used for estimation of the diameter of the cluster-assembled nanoislands (6-9 nm) using an electrostatic model.

  14. A first-principles study of the influence of helium atoms on the optical response of small silver clusters.

    PubMed

    Pereiro, M; Baldomir, D; Arias, J E

    2011-02-28

    Optical excitation spectra of Ag(n) and Ag(n)@He(60) (n = 2, 8) clusters are investigated in the framework of the time-dependent density functional theory (TDDFT) within the linear response regime. We have performed the ab initio calculations for two different exact exchange functionals (GGA-exact and LDA-exact). The computed spectra of Ag(n)@He(60) clusters with the GGA-exact functional accounting for exchange-correlation effects are found to be generally in a relatively good agreement with the experiment. A strategy is proposed to obtain the ground-state structures of the Ag(n)@He(60) clusters and in the initial process of the geometry optimization, the He environment is simulated with buckyballs. A redshift of the silver clusters spectra is observed in the He environment with respect to the ones of bare silver clusters. This observation is discussed and explained in terms of a contraction of the Ag-He bonding length and a consequent confinement of the s valence electrons in silver clusters. Likewise, the Mie-Gans predictions combined with our TDDFT calculations also show that the dielectric effect produced by the He matrix is considerably less important in explaining the redshifting observed in the optical spectra of Ag(n)@He(60) clusters.

  15. 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

  16. 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.

  17. A photoionization investigation of small, homochiral clusters of glycidol using circularly polarized radiation and velocity map electron-ion coincidence imaging.

    PubMed

    Powis, Ivan; Daly, Steven; Tia, Maurice; de Miranda, Barbara Cunha; Garcia, Gustavo A; Nahon, Laurent

    2014-01-14

    A detailed study of the valence photoionization of small homochiral glycidol (C3O2H6) clusters is carried out with the help of circularly-polarized VUV synchrotron radiation by recording photoionization-based spectroscopic data detected by velocity map electron imaging with coincidence ion selection. We show that information on the stability of cationic as well as neutral chiral clusters can be obtained with enhanced sensitivity by examining the chiral fingerprint encapsulated in Photoelectron Circular Dichroism (PECD) spectra. In particular, by varying the clustering conditions we demonstrate that the PECD signal effectively carries the signature of the neutral precursor species, prior to any fragmentation of the ion, as may be inferred from the below-threshold monomer measurements (including ion imaging). Here the monomer's direct ionization channel is closed and the monomer ion hence must result exclusively as a fragment from dissociative ionization of the dimer (or higher) clusters. At higher photon energies, the mass-selection on the electron spectroscopy data, achieved through filtering the electron images in coincidence with selected ion masses, evidently succeeds in providing a degree of size-selection on the neutral clusters being ionized with, in particular, a clear differentiation of monomer and dimer PECD, showing the strong sensitivity of this chiroptical effect to the non-local long-range molecular potential.

  18. Ionization cross sections of small cationic carbon clusters in high-energy collisions with helium atoms and stability of multiply charged species

    SciTech Connect

    Mezdari, F.; Wohrer-Beroff, K.; Chabot, M.; Martinet, G.; Della Negra, S.; Desesquelles, P.; Hamrita, H.; LePadellec, A.

    2005-09-15

    Single, double, triple, and quadruple ionization cross sections of small cationic carbon clusters C{sub n}{sup +} colliding with helium atoms at a fixed velocity (2.6 atomic units) have been measured. The size ranges from n=1 to n=10 for single to triple ionization, from n=5 to n=10 for the quadruple ionization. The dependence of the cross sections with the cluster size is found to be well reproduced by predictions of the independent atom and electron (IAE) collision model. This extends the applicability of this simple model to higher n values and to a higher ionization degree than previously done [M. Chabot et al., Eur. Phys. J. D 14, 5 (2001)]. The branching ratios of multiply charged C{sub n}{sup q+} clusters remaining intact over a 100 ns time window have been measured (n=3-10, q=2-3). Branching ratios of nonfragmented doubly charged clusters have been interpreted on the basis of calculated internal energies of C{sub n}{sup 2+} due to single ionization of C{sub n}{sup +} clusters using the IAE model. This allowed estimates of the minimum energies required to fragment these C{sub n}{sup 2+} species to be derived.

  19. Ionization cross sections of small cationic carbon clusters in high-energy collisions with helium atoms and stability of multiply charged species

    NASA Astrophysics Data System (ADS)

    Mezdari, F.; Wohrer-Béroff, K.; Chabot, M.; Martinet, G.; Della Negrâ, S.; Désesquelles, P.; Hamrita, H.; Lepadellec, A.

    2005-09-01

    Single, double, triple, and quadruple ionization cross sections of small cationic carbon clusters Cn+ colliding with helium atoms at a fixed velocity (2.6 atomic units) have been measured. The size ranges from n=1 to n=10 for single to triple ionization, from n=5 to n=10 for the quadruple ionization. The dependence of the cross sections with the cluster size is found to be well reproduced by predictions of the independent atom and electron (IAE) collision model. This extends the applicability of this simple model to higher n values and to a higher ionization degree than previously done [M. Chabot , Eur. Phys. J. D 14, 5 (2001)]. The branching ratios of multiply charged Cnq+ clusters remaining intact over a 100ns time window have been measured ( n=3-10 , q=2-3 ). Branching ratios of nonfragmented doubly charged clusters have been interpreted on the basis of calculated internal energies of Cn2+ due to single ionization of Cn+ clusters using the IAE model. This allowed estimates of the minimum energies required to fragment these Cn2+ species to be derived.

  20. 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.

  1. 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.

  2. 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.

  3. Origin of recombination activity at small angle grain boundaries in multicrystalline silicon using multi-seed casting growth method

    NASA Astrophysics Data System (ADS)

    Kojima, Takuto; Tachibana, Tomihisa; Ohshita, Yoshio; Prakash, Ronit R.; Sekiguchi, Takashi; Yamaguchi, Masafumi

    2015-08-01

    The effect of misorientation on the recombination activity of tilt small angle grain boundaries was studied by temperature-dependent electron beam induced current (EBIC) analyses of artificially induced grain boundaries in multicrystal grown by casting from multiple seeds. For small misorientation, there is no significant difference in the recombination of grain boundaries at the middle of a grown ingot, whereas moderate contamination on grain boundaries caused changes in the EBIC contrast, especially at room temperature. The EBIC contrast of moderately contaminated grain boundaries at room temperature has a peak at a misorientation of ∼3°, and for misorientation θ > 6°, the recombinative nature diminishes with increasing misorientation. The results indicate differences in the gettering ability of small angle grain boundaries.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

    PubMed

    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 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.

  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. 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.

  10. 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.

  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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. A Hybrid Clustering Method for ROI Delineation in Small Animal Dynamic PET Images: Application to the Automatic Estimation of FDG Input Functions

    PubMed Central

    Zheng, Xiujuan; Tian, Guangjian; Huang, Sung-Cheng; Feng, Dagan

    2011-01-01

    Tracer kinetic modeling with dynamic Positron Emission Tomography (PET) requires a plasma time-activity curve (PTAC) as an input function. Several image-derived input function (IDIF) methods that rely on drawing the region-of-interest (ROI) in large vascular structures have been proposed to overcome the problems caused by the invasive approach to obtaining the PTAC, especially for small animal studies. However, the manual placement of ROIs for estimating IDIF is subjective and labor-intensive, making it an undesirable and unreliable process. In this paper, we propose a novel hybrid clustering method (HCM) that objectively delineates ROIs in dynamic PET images for the estimation of IDIFs, and demonstrate its application to the mouse PET studies acquired with [18F]Fluoro-2-deoxy-2-D-glucose (FDG). We begin our HCM using K-means clustering for background removal. We then model the time-activity curves using polynomial regression mixture models in curve clustering for heart structure detection. The hierarchical clustering is finally applied for ROI refinements. The HCM achieved accurate ROI delineation in both computer simulations and experimental mouse studies. In the mouse studies the predicted IDIF had a high correlation with the gold standard, the PTAC derived from the invasive blood samples. The results indicate that the proposed HCM has a great potential in ROI delineation for automatic estimation of IDIF in dynamic FDG-PET studies. PMID:20952342

  18. 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.

  19. The small MbtH-like protein encoded by an internal gene of the balhimycin biosynthetic gene cluster is not required for glycopeptide production.

    PubMed

    Stegmann, Efthimia; Rausch, Christian; Stockert, Sigrid; Burkert, Daniel; Wohlleben, Wolfgang

    2006-09-01

    The balhimycin biosynthetic gene cluster of the glycopeptide producer Amycolatopsis balhimycina includes a gene (orf1) with unknown function. orf1 shows high similarity to the mbtH gene from Mycobacterium tuberculosis. In almost all nonribosomal peptide synthetase (NRPS) biosynthetic gene clusters, we could identify a small mbtH-like gene whose function in peptide biosynthesis is not known. The mbtH-like gene is always colocalized with the NRPS genes; however, it does not have a specific position in the gene cluster. In all glycopeptide biosynthetic gene clusters the orf1-like gene is always located downstream of the gene encoding the last module of the NRPS. We inactivated the orf1 gene in A. balhimycina by generating a deletion mutant. The balhimycin production is not affected in the orf1-deletion mutant and is indistinguishable from that of the wild type. For the first time, we show that the inactivation of an mbtH-like gene does not impair the biosynthesis of a nonribosomal peptide.

  20. 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

  1. 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.

  2. 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

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. Particle size coarsening induced by valve silicone in a metered dose inhaler.

    PubMed

    Sherwood, Jill K; Alex, Sony; Salama, Germain; Obenauer-Kutner, Linda; Huyck, Susan; Berry, Julianne; Sequeira, Joel; Brouet, Guillaume; Marie, Christophe

    2007-02-01

    The objective of this study was to evaluate the effect of valve silicone on the delivered particle size distribution of a suspension metered dose inhaler (MDI). Valves were manufactured with distinct levels of silicone, which could be differentiated with Fourier transform infrared spectroscopy (FT-IR). The amount of silicone in the valve was proportional to the amount of silicone that entered the formulation and the subsequent decrease in fine particle fraction (FPF) of the active pharmaceutical ingredient (API) measured by Andersen cascade impaction. The effect of silicone content was not linear as even small amounts of silicone made a significant contribution to particle size coarsening. This coarsening was also a function of storage time and temperature. Accelerated stability conditions greatly increased coarsening kinetics as 1 month at 40 degrees C and 75% RH induced significantly more coarsening than 12 months at room temperature. Field emission scanning electron micrograph images suggest that the primary mechanism of particle size change may be aggregation as particle clusters were seen. This study indicates that silicone can be a critical process parameter for particle size distribution of a suspension MDI product. Thus, the amount of silicone in the valves needs to be minimized and controlled.

  9. A semiconductor silicon PIN diode matrix detector for measurement of 133Xe washout in small regional skin areas.

    PubMed

    Jensen, J H; Sørensen, J L; Hauge, E N; Sejrsen, P; Bojsen, J

    1993-05-01

    Local variations in microvascularization are expected in lesions and lesion-free skin of patients with pressure sores. To investigate these variations, methods for studies of the regional blood flow rate within small skin areas are needed. Regional blood flow can be estimated by measuring the washout of 133Xe from the tissue. This study describes a 2 x 12 Si PIN diode matrix detector capable of 133Xe detection, and equipped with a collimator to improve the spatial resolution. Thus the regional blood flow in subcutaneous skin areas down to about 2 cm2 can be investigated when the atraumatic epicutaneous labelling technique is used. The capability of the matrix detector and its collimator is described by laboratory investigations. In pilot investigations three normal subjects and three paraplegics with pressure sores were studied. In each individual study the detector matrix was divided into six square areas containing four diode detectors each. Thus six 133Xe disappearance rate constants from adjacent subcutaneous tissue could be determined simultaneously. PMID:8334415

  10. Nonlinear silicon photonics

    NASA Astrophysics Data System (ADS)

    Tsia, Kevin K.; Jalali, Bahram

    2010-05-01

    An intriguing optical property of silicon is that it exhibits a large third-order optical nonlinearity, with orders-ofmagnitude larger than that of silica glass in the telecommunication band. This allows efficient nonlinear optical interaction at relatively low power levels in a small footprint. Indeed, we have witnessed a stunning progress in harnessing the Raman and Kerr effects in silicon as the mechanisms for enabling chip-scale optical amplification, lasing, and wavelength conversion - functions that until recently were perceived to be beyond the reach of silicon. With all the continuous efforts developing novel techniques, nonlinear silicon photonics is expected to be able to reach even beyond the prior achievements. Instead of providing a comprehensive overview of this field, this manuscript highlights a number of new branches of nonlinear silicon photonics, which have not been fully recognized in the past. In particular, they are two-photon photovoltaic effect, mid-wave infrared (MWIR) silicon photonics, broadband Raman effects, inverse Raman scattering, and periodically-poled silicon (PePSi). These novel effects and techniques could create a new paradigm for silicon photonics and extend its utility beyond the traditionally anticipated applications.

  11. Photofragment Coincidence Imaging of Small I- (H2O)n Clusters Excited to the Charge-transfer-to-solvent State

    SciTech Connect

    Neumark, D. E. Szpunar, K. E. Kautzman, A. E. Faulhaber, and D. M.; Kautzman, K.E.; Faulhaber, A.E.; Faulhaber, A.E.

    2005-11-09

    The photodissociation dynamics of small I{sup -}(H{sub 2}O){sub n} (n = 2-5) clusters excited to their charge-transfer-to-solvent (CTTS) states have been studied using photofragment coincidence imaging. Upon excitation to the CTTS state, two photodissociation channels were observed. The major channel ({approx}90%) is a 2-body process forming neutral I + (H{sub 2}O){sub n} photofragments, and the minor channel is a 3-body process forming I + (H{sub 2}O){sub n-1} + H{sub 2}O fragments. Both process display translational energy (P(E{sub T})) distributions peaking at E{sub T} = 0 with little available energy partitioned into translation. Clusters excited to the detachment continuum rather than to the CTTS state display the same two channels with similar P(E{sub T}) distributions. The observation of similar P(E{sub T}) distributions from the two sets of experiments suggests that in the CTTS experiments, I atom loss occurs after autodetachment of the excited (I(H{sub 2}O){sub n}{sup -})* cluster, or, less probably, that the presence of the excess electron has little effect on the departing I atom.

  12. 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.

    2016-11-01

    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 intracluster 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' active galactic nuclei 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 data sets 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.

  13. 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

  14. Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

    SciTech Connect

    Closser, Kristina D.; Head-Gordon, Martin; Gessner, Oliver

    2014-04-07

    The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He{sub 7} were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He {sub 2}{sup *}, and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed.

  15. 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.

  16. 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

    2016-05-13

    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.

  17. 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

  18. 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.

  19. 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

  20. Energy, structure and vibrational modes of small water clusters by a simple many-body potential mimicking polarisation effects

    NASA Astrophysics Data System (ADS)

    Bingham, R. J.; Ballone, P.

    2013-12-01

    An empirical many-body model potential able to mimic polarisation effects is applied to compute cohesive, structural and vibrational properties of water clusters with up to 12 H2O molecules. The model introduces local coordination functions to account for the variation of charges and other intra- and inter-molecular force constants upon formation of hydrogen bonds among water molecules. The potential is tuned to fit the results of state of the art density functional computations, and it is shown to accurately reproduce cohesive energies, bond lengths and vibrational properties of clusters. Moreover, it reproduces the marked increase of the molecular dipole moment with increasing water-water coordination. At variance from traditional polarisable models, the energy is an explicit function of the atomic coordinates, and does not require the minimisation of the electrostatic energy or the equalisation of the electron chemical potential, and thus is suitable for large-scale simulations in materials science and in bio-chemistry/bio-physics.

  1. 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.

  2. 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

  3. Structure and chemistry of the heteronuclear oxo-cluster [VPO4]•+: a model system for the gas-phase oxidation of small hydrocarbons.

    PubMed

    Dietl, Nicolas; Wende, Torsten; Chen, Kai; Jiang, Ling; Schlangen, Maria; Zhang, Xinhao; Asmis, Knut R; Schwarz, Helmut

    2013-03-01

    The heteronuclear oxo-cluster [VPO4](•+) is generated via electrospray ionization and investigated with respect to both its electronic structure as well as its gas-phase reactivity toward small hydrocarbons, thus permitting a comparison to the well-known vanadium-oxide cation [V2O4](•+). As described in previous studies, the latter oxide exhibits no or just minor reactivity toward small hydrocarbons, such as CH4, C2H6, C3H8, n-C4H10, and C2H4, while substitution of one vanadium by a phosphorus atom yields the reactive [VPO4](•+) ion; the latter brings about oxidative dehydrogenation (ODH) of saturated hydrocarbons, e.g., propane and butane as well as oxygen-atom transfer (OAT) to unsaturated hydrocarbons, e.g. ethene, at thermal conditions. Further, the gas-phase structure of [VPO4](•+) is determined by IR photodissociation spectroscopy and compared to that of [V2O4](•+). DFT calculations help to elucidate the reaction mechanism. The results underline the crucial role of phosphorus in terms of C-H bond activation of hydrocarbons by mixed VPO clusters.

  4. Structure and chemistry of the heteronuclear oxo-cluster [VPO4]•+: a model system for the gas-phase oxidation of small hydrocarbons.

    PubMed

    Dietl, Nicolas; Wende, Torsten; Chen, Kai; Jiang, Ling; Schlangen, Maria; Zhang, Xinhao; Asmis, Knut R; Schwarz, Helmut

    2013-03-01

    The heteronuclear oxo-cluster [VPO4](•+) is generated via electrospray ionization and investigated with respect to both its electronic structure as well as its gas-phase reactivity toward small hydrocarbons, thus permitting a comparison to the well-known vanadium-oxide cation [V2O4](•+). As described in previous studies, the latter oxide exhibits no or just minor reactivity toward small hydrocarbons, such as CH4, C2H6, C3H8, n-C4H10, and C2H4, while substitution of one vanadium by a phosphorus atom yields the reactive [VPO4](•+) ion; the latter brings about oxidative dehydrogenation (ODH) of saturated hydrocarbons, e.g., propane and butane as well as oxygen-atom transfer (OAT) to unsaturated hydrocarbons, e.g. ethene, at thermal conditions. Further, the gas-phase structure of [VPO4](•+) is determined by IR photodissociation spectroscopy and compared to that of [V2O4](•+). DFT calculations help to elucidate the reaction mechanism. The results underline the crucial role of phosphorus in terms of C-H bond activation of hydrocarbons by mixed VPO clusters. PMID:23432112

  5. A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters.

    PubMed

    Li, Yan-Fang; Kuang, Xiao-Yu; Mao, Ai-Jie; Li, Yang; Zhao, Ya-Ru

    2012-01-01

    A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au(n)Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au(n)Na and Au(n+1) clusters. It is found that Au(5)Na and Au(6) have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis.

  6. 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.

  7. Adsorption of single Li and the formation of small Li clusters on graphene for the anode of lithium-ion batteries.

    PubMed

    Fan, Xiaofeng; Zheng, W T; Kuo, Jer-Lai; Singh, David J

    2013-08-28

    We analyzed the adsorption of Li on graphene in the context of anodes for lithium-ion batteries (LIBs) using first-principles methods including van der Waals interactions. We found that although Li can reside on the surface of defect-free graphene under favorable conditions, the binding is much weaker than to graphite and the concentration on a graphene surface is not higher than in graphite. At low concentration, Li ions spread out on graphene because of Coulomb repulsion. With increased Li content, we found that small Li clusters can be formed on graphene. Although this result suggests that graphene nanosheets can conceivably have a higher ultimate Li capacity than graphite, it should be noted that such nanoclusters can potentially nucleate Li dendrites, leading to failure. The implications for nanostructured carbon anodes in batteries are discussed.

  8. Development of a "First Principles" Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters.

    PubMed

    Babin, Volodymyr; Medders, Gregory R; Paesani, Francesco

    2014-04-01

    A full-dimensional potential energy function (MB-pol) for simulations of water from the dimer to bulk phases is developed entirely from "first principles" by building upon the many-body expansion of the interaction energy. Specifically, the MB-pol potential is constructed by combining a highly accurate dimer potential energy surface [J. Chem. Theory Comput. 2013, 9, 5395] with explicit three-body and many-body polarization terms. The three-body contribution, expressed as a combination of permutationally invariant polynomials and classical polarizability, is derived from a fit to more than 12000 three-body energies calculated at the CCSD(T)/aug-cc-pVTZ level of theory, imposing the correct asymptotic behavior as predicted from "first principles". Here, the accuracy of MB-pol is demonstrated through comparison of the calculated third virial coefficient with the corresponding experimental data as well as through analysis of the relative energy differences of small clusters.

  9. Comparative study of silicon empirical interatomic potentials

    NASA Astrophysics Data System (ADS)

    Balamane, H.; Halicioglu, T.; Tiller, W. A.

    1992-07-01

    We have performed a comparative study of six classical many-body potentials for silicon (Pearson, Takai, Halicioglu, and Tiller; Biswas and Hamann; Stillinger and Weber; Dodson, Tersoff 2, and Tersoff 3). Extensive static calculations have been performed using these potentials on Sin clusters (n=2-6), bulk point defects, elastic constants, polytypes, pressure-induced phase transformations, and surfaces [(111), (100), and (110)]. Similarities and differences between the six potentials have been identified, and their transferability as well as their accuracy with respect to experiment and first-principles methods have been assessed. In general, all of these potentials do a relatively poor job of modeling the energetics of small clusters as well as the various reconstructions of the Si(111) surface. They provide a fair to good description of the properties of bulk diamond cubic silicon, its intrinsic defects, and the Si(100) surface. Besides the fact that none of them models π bonding, their inability to be more transferable lies in their inadequate description of the angular forces. Each potential has its strengths and limitations, but none of them appears to be clearly superior to the others, and none is totally transferrable. However, despite their shortcomings we feel that some of these potentials will be useful in large-scale simulations of materials-related problems. They can give valuable insights into phenomena that are otherwise intractable to investigate either experimentally or via first-principles methods.

  10. 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.

  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. 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.

  14. 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.

  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. Optical properties of crystalline and amorphous silicon slabs with adsorbed metal clusters and with dopants: A combined ab-initio electronic structure and density matrix treatment

    NASA Astrophysics Data System (ADS)

    Kilin, Dimitri; Micha, David; Ramirez, Jessica

    2011-03-01

    The optical absorbance and surface photovoltage of slabs of Si with varying number of layers have been calculated starting from their atomic structure. Results have been obtained for nanostructured surfaces with adsorbed metal clusters and for group III and V dopants, from ab initio DFT with periodic boundary conditions for extended systems, and from time-dependent DFT for supercells. Density matrix equations of motion (EOM) have been parametrized in a basis set of Kohn-Sham orbitals, for both crystalline and amorphous Si slabs. Results for properties and from electronic charge distributions provide insight on slab confinement effects for electronically excited states and for particle-hole creation. In addition, the integrodifferential EOMs have been solved for an initial femtosecond pulse excitation to analyze the nature of electron transfer at the surfaces, relevant to photovoltaics. Work supported by the NSF and by the Dreyfus Foundation to DM.

  17. Thermodynamics of paracrystalline silicon

    SciTech Connect

    Voyles, P. M.; Treacy, M. M. J.; Gibson, J. M.

    2000-05-09

    Fluctuation microscopy experiments have shown that the as-deposited structure of amorphous silicon thin films is paracrystalline. A paracrystal consists of small (< 3 nm in diameter) topologically crystalline grains separated by a disordered matrix. Here the authors consider the thermodynamics of paracrystalline silicon as a function of the grain size and the temperature. They offer a simple model that qualitatively explains the observed metastability of the ordered structure at low temperature (300 K), the relaxation towards a more disordered structure at intermediate temperatures (600 K), and the recrystallization at high temperatures (1,000 K).

  18. 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

  19. Silicon spintronics.

    PubMed

    Jansen, Ron

    2012-04-23

    Worldwide efforts are underway to integrate semiconductors and magnetic materials, aiming to create a revolutionary and energy-efficient information technology in which digital data are encoded in the spin of electrons. Implementing spin functionality in silicon, the mainstream semiconductor, is vital to establish a spin-based electronics with potential to change information technology beyond imagination. Can silicon spintronics live up to the expectation? Remarkable advances in the creation and control of spin polarization in silicon suggest so. Here, I review the key developments and achievements, and describe the building blocks of silicon spintronics. Unexpected and puzzling results are discussed, and open issues and challenges identified. More surprises lie ahead as silicon spintronics comes of age.

  20. 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.

  1. Small SRS photon field profile dosimetry performed using a PinPoint air ion chamber, a diamond detector, a novel silicon-diode array (DOSI), and polymer gel dosimetry. Analysis and intercomparison.

    PubMed

    Pappas, E; Maris, T G; Zacharopoulou, F; Papadakis, A; Manolopoulos, S; Green, S; Wojnecki, C

    2008-10-01

    Small photon fields are increasingly used in modern radiotherapy and especially in IMRT and SRS/SRT treatments. The uncertainties related to small field profile measurements can introduce significant systematic errors to the overall treatment process. These measurements are challenging mainly due to the absence of charged particle equilibrium conditions, detector size and composition effects, and positioning problems. In this work four different dosimetric methods have been used to measure the profiles of three small 6 MV circular fields having diameters of 7.5, 15.0, and 30.0 mm: a small sensitive volume air ion chamber, a diamond detector, a novel silicon-diode array (DOSI), and vinyl-pyrrolidone based polymer gel dosimeter. The results of this work support the validity of previous findings, suggesting that (a) air ion chambers are not suitable for small field dosimetry since they result in penumbra broadening and require significant corrections due to severe charged particle transport alterations; (b) diamond detectors provide high resolution and rather accurate small field profile measurements, as long as positioning problems can be addressed and the necessary dose rate corrections are correctly applied; and (c) the novel silicon-diode array (DOSI) used in this study seems to be adequate for small field profile measurements overcoming positioning problems. Polymer gel data were assumed as reference data to which the other measurement data were compared both qualitatively and quantitatively using the gamma-index concept. Polymer gels are both phantom and dosimeter, hence there are no beam perturbation effects. In addition, polymer gels are tissue equivalent and can provide high-spatial density and high-spatial resolution measurements without positioning problems, which makes them useful for small field dosimetry measurements. This work emphasizes the need to perform beam profile measurements of small fields (for acceptance, commissioning, treatment planning

  2. Decreased small-world functional network connectivity and clustering across resting state networks in schizophrenia: an fMRI classification tutorial.

    PubMed

    Anderson, Ariana; Cohen, Mark S

    2013-01-01

    Functional network connectivity (FNC) is a method of analyzing the temporal relationship of anatomical brain components, comparing the synchronicity between patient groups or conditions. We use functional-connectivity measures between independent components to classify between Schizophrenia patients and healthy controls during resting-state. Connectivity is measured using a variety of graph-theoretic connectivity measures such as graph density, average path length, and small-worldness. The Schizophrenia patients showed significantly less clustering (transitivity) among components than healthy controls (p < 0.05, corrected) with networks less likely to be connected, and also showed lower small-world connectivity than healthy controls. Using only these connectivity measures, an SVM classifier (without parameter tuning) could discriminate between Schizophrenia patients and healthy controls with 65% accuracy, compared to 51% chance. This implies that the global functional connectivity between resting-state networks is altered in Schizophrenia, with networks more likely to be disconnected and behave dissimilarly for diseased patients. We present this research finding as a tutorial using the publicly available COBRE dataset of 146 Schizophrenia patients and healthy controls, provided as part of the 1000 Functional Connectomes Project. We demonstrate preprocessing, using independent component analysis (ICA) to nominate networks, computing graph-theoretic connectivity measures, and finally using these connectivity measures to either classify between patient groups or assess between-group differences using formal hypothesis testing. All necessary code is provided for both running command-line FSL preprocessing, and for computing all statistical measures and SVM classification within R. Collectively, this work presents not just findings of diminished FNC among resting-state networks in Schizophrenia, but also a practical connectivity tutorial.

  3. Examination of the hydrogen-bonding networks in small water clusters (n = 2-5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis.

    PubMed

    Cobar, Erika A; Horn, Paul R; Bergman, Robert G; Head-Gordon, Martin

    2012-11-28

    Using the ωB97X-D and B3LYP density functionals, the absolutely localized molecular orbital energy decomposition method (ALMO-EDA) is applied to the water dimer through pentamer, 13-mer and 17-mer clusters. Two-body, three-body, and total interaction energies are decomposed into their component energy terms: frozen density interaction energy, polarization energy, and charge transfer energy. Charge transfer, polarization, and frozen orbital interaction energies are all found to be significant contributors to the two-body and total interaction energies; the three-body interaction energies are dominated by polarization. Each component energy term for the two-body interactions is highly dependent on the associated hydrogen bond distance. The favorability of the three-body terms associated with the 13- and 17-mer structures depends on the hydrogen-donor or hydrogen-acceptor roles played by each of the three component waters. Only small errors arise from neglect of three-body interactions without two adjacent water molecules, or beyond three-body interactions. Interesting linear correlations are identified between the contributions of charge-transfer and polarization terms to the two and three-body interactions, which permits elimination of explicit calculation of charge transfer to a good approximation.

  4. 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.

  5. Spiral silicon drift detectors

    SciTech Connect

    Rehak, P.; Gatti, E.; Longoni, A.; Sampietro, M.; Holl, P.; Lutz, G.; Kemmer, J.; Prechtel, U.; Ziemann, T.

    1988-01-01

    An advanced large area silicon photodiode (and x-ray detector), called Spiral Drift Detector, was designed, produced and tested. The Spiral Detector belongs to the family of silicon drift detectors and is an improvement of the well known Cylindrical Drift Detector. In both detectors, signal electrons created in silicon by fast charged particles or photons are drifting toward a practically point-like collection anode. The capacitance of the anode is therefore kept at the minimum (0.1pF). The concentric rings of the cylindrical detector are replaced by a continuous spiral in the new detector. The spiral geometry detector design leads to a decrease of the detector leakage current. In the spiral detector all electrons generated at the silicon-silicon oxide interface are collected on a guard sink rather than contributing to the detector leakage current. The decrease of the leakage current reduces the parallel noise of the detector. This decrease of the leakage current and the very small capacities of the detector anode with a capacitively matched preamplifier may improve the energy resolution of Spiral Drift Detectors operating at room temperature down to about 50 electrons rms. This resolution is in the range attainable at present only by cooled semiconductor detectors. 5 refs., 10 figs.

  6. The bonded unipolar silicon-silicon junction

    NASA Astrophysics Data System (ADS)

    Bengtsson, Stefan; Andersson, Gert I.; Andersson, Mats O.; Engström, Olof

    1992-07-01

    The electrical and optical properties of wafer bonded unipolar silicon-silicon junctions were investigated. The interfaces, both n-n type and p-p type, were prepared using wafers with hydrophilic surfaces. The current versus voltage characteristics, the current transients following stepwise changes in the applied bias, and the capacitance versus voltage characteristics as well as the temperature dependence of the current and capacitance were experimentally obtained and theoretically modeled. The proposed model assumes two distributions of interface states, one of acceptors and one of donors, causing a potential barrier at the bonded interface. It is argued that the origins of the interface states are impurities and crystallographic defects in the interfacial region. The capacitance of the bonded structures includes contributions from the depletion regions as well as from minority carriers. When bonded n-n type samples were illuminated with light of photon energies larger than the silicon band gap the current across the junction increased. This is caused by the photogenerated increase in the minority carrier concentration in the interfacial region, which results in a lowering of the potential barrier. Illumination of n-n type structures with light of photon energies lower than the band gap caused a considerable photocurrent at low temperatures. In this case the observed behavior cannot be explained by interaction with the interface states. Instead, the mechanism is the change in the occupancy of deep electron traps caused by the illumination. These traps are located in the silicon in a small volume around the bonded interface with energies close to the center of the band gap and with a peak concentration of about 1013 cm-3. Impurities present on the silicon surfaces before bonding and impurities gettered to the bonded interface are possible reasons for the increased concentration of deep electron traps in the vicinity of the bonded interface.

  7. Process Research On Polycrystalline Silicon Material (PROPSM)

    NASA Technical Reports Server (NTRS)

    Culik, J. S.; Wohlgemuth, J. H.

    1982-01-01

    Performance limiting mechanisms in polycrystalline silicon are investigated by fabricating a matrix of solar cells of various thicknesses from polycrystalline silicon wafers of several bulk resistivities. The analysis of the results for the entire matrix indicates that bulk recombination is the dominant factor limiting the short circuit current in large grain (greater than 1 to 2 mm diameter) polycrystalline silicon, the same mechanism that limits the short circuit current in single crystal silicon. An experiment to investigate the limiting mechanisms of open circuit voltage and fill factor for large grain polycrystalline silicon is designed. Two process sequences to fabricate small cells are investigated.

  8. 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.

  9. 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.

  10. 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

  11. 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.

  12. Photodissociation of [Fe(x)(C24H12)y]+ complexes in the PIRENEA setup: iron-polycyclic aromatic hydrocarbon clusters as candidates for very small interstellar grains.

    PubMed

    Simon, Aude; Joblin, Christine

    2009-04-30

    Astronomical observations suggest that polycyclic aromatic hydrocarbons (PAHs) that emit at the surface of molecular clouds in the interstellar medium are locally produced by photodestruction of very small grains (VSGs). In this paper, we investigate [Fex(PAH)y]+ clusters as candidates for these VSGs. [FeC24H12]+ and [Fex(C24H12)2]+ (x = 1-3) complexes were formed by laser ablation of a solid target in the PIRENEA setup, a cold ion trap dedicated to astrochemistry. Their photodissociation was studied under continuous visible irradiation. Photodissociation pathways are identified and characteristic time scales for photostability are provided. [Fex(C24H12)2]+ (x = 1-3) complexes sequentially photodissociate by losing iron atoms and coronene units under laboratory irradiation conditions with C24H12+ as the smallest photofragment. The study of the dissociation kinetics gives interesting insights into the structures of the complexes. The dissociation rate is found to increase with the complex size. Density functional theory (DFT) and time-dependent DFT calculations show that the increase of the number of Fe atoms leads to an increased stability of the complex but also to an increased heating rate in the experimental conditions, due to the presence of strong electronic excitations in the visible. The modeling of the dissociation kinetics of the smallest complex [FeC24H12]+ by using a kinetic Monte Carlo code allows derivation of the dissociation parameters and the internal energy for this complex, showing in particular that it could dissociate under interstellar irradiation conditions. First insights into the dissociation of larger complexes in these conditions are also given.

  13. Symbolic clustering

    SciTech Connect

    Reinke, R.E.

    1991-01-01

    Clustering is the problem of finding a good organization for data. Because there are many kinds of clustering problems, and because there are many possible clusterings for any data set, clustering programs use knowledge and assumptions about individual problems to make clustering tractable. Cluster-analysis techniques allow knowledge to be expressed in the choice of a pairwise distance measure and in the choice of clustering algorithm. Conceptual clustering adds knowledge and preferences about cluster descriptions. In this study the author describes symbolic clustering, which adds representation choice to the set of ways a data analyst can use problem-specific knowledge. He develops an informal model for symbolic clustering, and uses it to suggest where and how knowledge can be expressed in clustering. A language for creating symbolic clusters, based on the model, was developed and tested on three real clustering problems. The study concludes with a discussion of the implications of the model and the results for clustering in general.

  14. 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.

  15. Application of artificial intelligence to search ground-state geometry of clusters

    NASA Astrophysics Data System (ADS)

    Lemes, Maurício Ruv; Marim, L. R.; dal Pino, A.

    2002-08-01

    We introduce a global optimization procedure, the neural-assisted genetic algorithm (NAGA). It combines the power of an artificial neural network (ANN) with the versatility of the genetic algorithm. This method is suitable to solve optimization problems that depend on some kind of heuristics to limit the search space. If a reasonable amount of data is available, the ANN can ``understand'' the problem and provide the genetic algorithm with a selected population of elements that will speed up the search for the optimum solution. We tested the method in a search for the ground-state geometry of silicon clusters. We trained the ANN with information about the geometry and energetics of small silicon clusters. Next, the ANN learned how to restrict the configurational space for larger silicon clusters. For Si10 and Si20, we noticed that the NAGA is at least three times faster than the ``pure'' genetic algorithm. As the size of the cluster increases, it is expected that the gain in terms of time will increase as well.

  16. Density Functional Studies: First Principles and Semi-Empirical Calculations of Clusters and Surfaces.

    NASA Astrophysics Data System (ADS)

    Sinnott, Susan Buthaina

    In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si_{rm N} for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of obvious technological importance. For the transition metal systems, non-self-consistent electronic structure methods are used to provide an understanding of the driving force for surface relaxations. An in-depth analysis of the results is presented and the physical basis of surface relaxation within the theory is discussed. In addition, the limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to increase understanding of approximate methods, a novel non-self-consistent density functional electronic structure method is developed that is ~1000 times faster computationally than more sophisticated methods. This new method is tested for a variety of systems including diatomics, mixed clusters, surfaces and bulk lattices. The strengths and weaknesses of the new theory are discussed in detail, leading to greater understanding of non-self-consistent density functional theories as a whole.

  17. 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.

  18. 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.

  19. A bio-inspired analog silicon retina with Michaelis-Menten auto-adaptive pixels sensitive to small and large changes in light.

    PubMed

    Mafrica, Stefano; Godiot, Stéphanie; Menouni, Mohsine; Boyron, Marc; Expert, Fabien; Juston, Raphaël; Marchand, Nicolas; Ruffier, Franck; Viollet, Stéphane

    2015-03-01

    In this paper, we present: (i) a novel analog silicon retina featuring auto-adaptive pixels that obey the Michaelis-Menten law, i.e. V=V(m) I(n)/I(n)+σ(n); (ii) a method of characterizing silicon retinas, which makes it possible to accurately assess the pixels' response to transient luminous changes in a ±3-decade range, as well as changes in the initial steady-state intensity in a 7-decade range. The novel pixel, called M(2)APix, which stands for Michaelis-Menten Auto-Adaptive Pixel, can auto-adapt in a 7-decade range and responds appropriately to step changes up to ±3 decades in size without causing any saturation of the Very Large Scale Integration (VLSI) transistors. Thanks to the intrinsic properties of the Michaelis-Menten equation, the pixel output always remains within a constant limited voltage range. The range of the Analog to Digital Converter (ADC) was therefore adjusted so as to obtain a Least Significant Bit (LSB) voltage of 2.35mV and an effective resolution of about 9 bits. The results presented here show that the M(2)APix produced a quasi-linear contrast response once it had adapted to the average luminosity. Differently to what occurs in its biological counterparts, neither the sensitivity to changes in light nor the contrast response of the M(2)APix depend on the mean luminosity (i.e. the ambient lighting conditions). Lastly, a full comparison between the M(2)APix and the Delbrück auto-adaptive pixel is provided.

  20. A bio-inspired analog silicon retina with Michaelis-Menten auto-adaptive pixels sensitive to small and large changes in light.

    PubMed

    Mafrica, Stefano; Godiot, Stéphanie; Menouni, Mohsine; Boyron, Marc; Expert, Fabien; Juston, Raphaël; Marchand, Nicolas; Ruffier, Franck; Viollet, Stéphane

    2015-03-01

    In this paper, we present: (i) a novel analog silicon retina featuring auto-adaptive pixels that obey the Michaelis-Menten law, i.e. V=V(m) I(n)/I(n)+σ(n); (ii) a method of characterizing silicon retinas, which makes it possible to accurately assess the pixels' response to transient luminous changes in a ±3-decade range, as well as changes in the initial steady-state intensity in a 7-decade range. The novel pixel, called M(2)APix, which stands for Michaelis-Menten Auto-Adaptive Pixel, can auto-adapt in a 7-decade range and responds appropriately to step changes up to ±3 decades in size without causing any saturation of the Very Large Scale Integration (VLSI) transistors. Thanks to the intrinsic properties of the Michaelis-Menten equation, the pixel output always remains within a constant limited voltage range. The range of the Analog to Digital Converter (ADC) was therefore adjusted so as to obtain a Least Significant Bit (LSB) voltage of 2.35mV and an effective resolution of about 9 bits. The results presented here show that the M(2)APix produced a quasi-linear contrast response once it had adapted to the average luminosity. Differently to what occurs in its biological counterparts, neither the sensitivity to changes in light nor the contrast response of the M(2)APix depend on the mean luminosity (i.e. the ambient lighting conditions). Lastly, a full comparison between the M(2)APix and the Delbrück auto-adaptive pixel is provided. PMID:25836794

  1. On the structure and reactivity of small iron clusters with benzene, [Fen-C6H6]0,+,-, n ⩽ 7: A theoretical study

    NASA Astrophysics Data System (ADS)

    Valencia, Israel

    2016-09-01

    The structural, energetic, electronic, vibrational, and magnetic properties of iron-benzene clusters, Fen-C6H6, n ⩽ 7, were calculated using an all-electron density functional theory, DFT, with the generalized gradient approximation and the 6-311++G(2d,2p) basis set. A proposal regarding the mechanism of the adsorption of benzene on iron clusters related to the charge transfer model is described. A direct relation between the calculated electron affinity, EA, of the Fen-C6H6 clusters and their reactivity were also determined.

  2. Acetone cluster ion beam irradiation on solid surfaces

    NASA Astrophysics Data System (ADS)

    Ryuto, H.; Kakumoto, Y.; Itozaki, S.; Takeuchi, M.; Takaoka, G. H.

    2013-11-01

    Acetone cluster ions were produced by the adiabatic expansion method without using a support gas. The acceleration voltage of the acetone cluster ion beam was from 3 to 9 kV. The sputter depths of silicon irradiated with acetone cluster ion beams increased with acceleration voltage and fluence of the acetone cluster ion beams. The sputter depth was close to that induced by the ethanol cluster ion beam accelerated at the same acceleration voltage. The sputtering yield of silicon by the acetone cluster ion beam at an acceleration voltage of 9 kV was approximately 100 times larger than that for an argon monomer ion beam at 9 keV. The sputter depths of silicon dioxide irradiated with the acetone cluster ion beams were smaller than those of silicon, but larger than those induced by ethanol cluster ion beams. The XPS analysis of silicon surface indicated that the silicon surface was more strongly oxidized by the irradiation of acetone cluster ion beam than ethanol cluster ion beam.

  3. 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.

  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. 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.

  6. 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

  7. Interaction of polymer-coated silicon nanocrystals with lipid bilayers and surfactant interfaces

    NASA Astrophysics Data System (ADS)

    Elbaradei, Ahmed; Brown, Samuel L.; Miller, Joseph B.; May, Sylvio; Hobbie, Erik K.

    2016-10-01

    We use photoluminescence (PL) microscopy to measure the interaction between polyethylene-glycol-coated (PEGylated) silicon nanocrystals (SiNCs) and two model surfaces: lipid bilayers and surfactant interfaces. By characterizing the photostability, transport, and size-dependent emission of the PEGylated nanocrystal clusters, we demonstrate the retention of red PL suitable for detection and tracking with minimal blueshift after a year in an aqueous environment. The predominant interaction measured for both interfaces is short-range repulsion, consistent with the ideal behavior anticipated for PEGylated phospholipid coatings. However, we also observe unanticipated attractive behavior in a small number of scenarios for both interfaces. We attribute this anomaly to defective PEG coverage on a subset of the clusters, suggesting a possible strategy for enhancing cellular uptake by controlling the homogeneity of the PEG corona. In both scenarios, the shape of the apparent potential is modeled through the free or bound diffusion of the clusters near the confining interface.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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

  14. 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).

  15. Features of a unique intronless cluster of class I small heat shock protein genes in tandem with box C/D snoRNA genes on chromosome 6 in tomato (Solanum lycopersicum).

    PubMed

    Goyal, Ravinder K; Kumar, Vinod; Shukla, Vijaya; Mattoo, Rohini; Liu, Yongsheng; Chung, Sang Ho; Giovannoni, James J; Mattoo, Autar K

    2012-03-01

    Physical clustering of genes has been shown in plants; however, little is known about gene clusters that have different functions, particularly those expressed in the tomato fruit. A class I 17.6 small heat shock protein (Sl17.6 shsp) gene was cloned and used as a probe to screen a tomato (Solanum lycopersicum) genomic library. An 8.3-kb genomic fragment was isolated and its DNA sequence determined. Analysis of the genomic fragment identified intronless open reading frames of three class I shsp genes (Sl17.6, Sl20.0, and Sl20.1), the Sl17.6 gene flanked by Sl20.1 and Sl20.0, with complete 5' and 3' UTRs. Upstream of the Sl20.0 shsp, and within the shsp gene cluster, resides a box C/D snoRNA cluster made of SlsnoR12.1 and SlU24a. Characteristic C and D, and C' and D', boxes are conserved in SlsnoR12.1 and SlU24a while the upstream flanking region of SlsnoR12.1 carries TATA box 1, homol-E and homol-D box-like cis sequences, TM6 promoter, and an uncharacterized tomato EST. Molecular phylogenetic analysis revealed that this particular arrangement of shsps is conserved in tomato genome but is distinct from other species. The intronless genomic sequence is decorated with cis elements previously shown to be responsive to cues from plant hormones, dehydration, cold, heat, and MYC/MYB and WRKY71 transcription factors. Chromosomal mapping localized the tomato genomic sequence on the short arm of chromosome 6 in the introgression line (IL) 6-3. Quantitative polymerase chain reaction analysis of gene cluster members revealed differential expression during ripening of tomato fruit, and relatively different abundances in other plant parts. PMID:21947620

  16. 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.

  17. Factors responsible for the stability and the existence of a clean energy gap of a silicon nanocluster

    NASA Astrophysics Data System (ADS)

    Liu, Lei; Jayanthi, C. S.; Wu, Shi-Yu

    2001-10-01

    We present a critical theoretical study of electronic properties of silicon nanoclusters, in particular the roles played by symmetry, relaxation, and hydrogen passivation on the stability, the gap states and the energy gap of the system using the order N [O(N)] nonorthogonal tight-binding molecular dynamics and the local analysis of electronic structure. We find that for an unrelaxed cluster with its atoms occupying the regular tetrahedral network, the presence of undistorted local bonding configuration is sufficient for the appearance of a small clean energy gap. However, the energy gap of the unrelaxed cluster does not start at the highest occupied molecular orbital (HOMO). In fact, between the HOMO and the lower edge of the energy gap, localized dangling bond states are found. With hydrogen passivation, the localized dangling bond states are eliminated, resulting in a wider and clean energy gap. Relaxation of these hydrogen passivated clusters does not alter either the structure or the energy gap appreciably. However, if the silicon clusters are allowed to relax first, the majority of the dangling bonds are eliminated but additional defect states due to bond distortion appear, making the energy gap dirty. Hydrogen passivation of these relaxed clusters will further eliminate most of the remnant dangling bonds but no appreciable effect on the defect states associated with bond distortions will take place, thus still resulting in a dirty gap. For the hydrogen-passivated SiN nanoclusters with no bond distortion and no overall symmetry, we have studied the variation of the energy gap as a function of size of the cluster for N in the range of 80silicon nanoclusters with no bond distortion but possessing overall symmetry.

  18. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys.

    PubMed

    Heiles, Sven; Logsdail, Andrew J; Schäfer, Rolf; Johnston, Roy L

    2012-02-21

    A genetic algorithm (GA) coupled with density functional theory (DFT) calculations is used to perform global optimisations for all compositions of 8-atom Au-Ag bimetallic clusters. The performance of this novel GA-DFT approach for bimetallic nanoparticles is tested for structures reported in the literature. New global minimum structures for various compositions are predicted and the 2D-3D transition is located. Results are explained with the aid of an analysis of the electronic density of states. The chemical ordering of the predicted lowest energy isomers are explained via a detailed analysis of the charge separation and mixing energies of the bimetallic clusters. Finally, dielectric properties are computed and the composition and dimensionality dependence of the electronic polarizability and dipole moment is discussed, enabling predictions to be made for future electric beam deflection experiments.

  19. 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.

  20. Soft-landing ion mobility of silver clusters for small-molecule matrix-assisted laser desorption ionization mass spectrometry and imaging of latent fingerprints.

    PubMed

    Walton, Barbara L; Verbeck, Guido F

    2014-08-19

    Matrix-assisted laser desorption ionization (MALDI) imaging is gaining popularity, but matrix effects such as mass spectral interference and damage to the sample limit its applications. Replacing traditional matrices with silver particles capable of equivalent or increased photon energy absorption from the incoming laser has proven to be beneficial for low mass analysis. Not only can silver clusters be advantageous for low mass compound detection, but they can be used for imaging as well. Conventional matrix application methods can obstruct samples, such as fingerprints, rendering them useless after mass analysis. The ability to image latent fingerprints without causing damage to the ridge pattern is important as it allows for further characterization of the print. The application of silver clusters by soft-landing ion mobility allows for enhanced MALDI and preservation of fingerprint integrity.

  1. 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.

  2. 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.

  3. 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.

  4. Bringing Silicon Valley inside.

    PubMed

    Hamel, G

    1999-01-01

    In 1998, Silicon Valley companies produced 41 IPOs, which by January 1999 had a combined market capitalization of $27 billion--that works out to $54,000 in new wealth creation per worker in a single year. Multiply the number of employees in your company by $54,000. Did your business create that much new wealth last year? Half that amount? It's not a group of geniuses generating such riches. It's a business model. In Silicon Valley, ideas, capital, and talent circulate freely, gathering into whatever combinations are most likely to generate innovation and wealth. Unlike most traditional companies, which spend their energy in resource allocation--a system designed to avoid failure--the Valley operates through resource attraction--a system that nurtures innovation. In a traditional company, people with innovative ideas must go hat in hand to the guardians of the old ideas for funding and for staff. But in Silicon Valley, a slew of venture capitalists vie to attract the best new ideas, infusing relatively small amounts of capital into a portfolio of ventures. And talent is free to go to the companies offering the most exhilarating work and the greatest potential rewards. It should actually be easier for large, traditional companies to set up similar markets for capital, ideas, and talent internally. After all, big companies often already have extensive capital, marketing, and distribution resources, and a first crack at the talent in their own ranks. And some of them are doing it. The choice is yours--you can do your best to make sure you never put a dollar of capital at risk, or you can tap into the kind of wealth that's being created every day in Silicon Valley.

  5. Lithium counterdoped silicon solar cell

    NASA Technical Reports Server (NTRS)

    Weinberg, I. (Inventor); Brandhorst, H. W., Jr. (Inventor)

    1986-01-01

    The resistance to radiation damage of an n(+)p boron doped silicon solar cell is improved by lithium counterdoping. Even though lithium is an n-dopant in silicon, the lithium is introduced in small enough quantities so that the cell base remains p-type. The lithium is introduced into the solar cell wafer by implantation of lithium ions whose energy is about 50 keV. After this lithium implantation, the wafer is annealed in a nitrogen atmosphere at 375 C for two hours.

  6. Silicon Detectors

    NASA Astrophysics Data System (ADS)

    Sadrozinski, Hartmut

    2014-03-01

    The use of silicon detectors has experienced an exponential growth in accelerator and space based experiments, similar to trends in the semiconductor industry as a whole, usually paraphrased as ``Moore's Law.'' Some of the essentials for this phenomenon will be presented, together with examples of the exciting science results which it enabled. With the establishment of a ``semiconductor culture'' in universities and laboratories around the world, an increased understanding of the sensors results in thinner, faster, more radiation-resistant detectors, spawning an amazing wealth of new technologies and applications, which will be the main subject of the presentation.

  7. Small-angle x-ray scattering studies of microvoids in amorphous-silicon-based semiconductors. Annual subcontract report, February 1, 1992--January 31, 1993

    SciTech Connect

    Williamson, D L; Jones, S J; Chen, Y

    1994-05-01

    Our general objectives are to provide new details of the microstructure for the size scale from about 1 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 new and emerging deposition technologies and thereby help determine the role of microvoids and other density fluctuations in controlling the opto-electronic properties. More specifically, the objectives are to determine whether the presence of microstructure as detected by small-angle x-ray scattering (SAXS) (1) limits the photovoltaic properties of device-quality a-Si:H, (2) plays a role in determining the photo-stability of a-Si:H, and (3) is responsible for degradation of the photovoltaic properties due to alloying with Ge, C and other constituents. The approach involves collaboration with several groups that can supply relevant systematic sets of samples and the associated opto-electronic data to help address these issues. Since the SAXS technique has not been a standard characterization technique for thin-film materials, and was recently set up at CSM with support by NREL, the project involves considerable development of the method with regard to standardizing the procedures, minimizing substrate influences and implementing improved data reduction and modeling methodology. Precise, highly reproducible, and accurate results are being sought in order to allow useful, reliable, and sensitive comparisons of materials deposited under different conditions, by different methods, and by different systems that represent the same nominal method.

  8. 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.

  9. 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.

  10. 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.

  11. Cluster headache

    MedlinePlus

    Histamine headache; Headache - histamine; Migrainous neuralgia; Headache - cluster; Horton's headache; Vascular headache - cluster ... be related to the body's sudden release of histamine (chemical in the body released during an allergic ...

  12. 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.

  13. 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

  14. 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.

  15. 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.

  16. 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.

  17. Abell Clusters

    NASA Astrophysics Data System (ADS)

    Katgert, P.; Murdin, P.

    2000-11-01

    Abell clusters are the most conspicuous groupings of galaxies identified by George Abell on the plates of the first photographic survey made with the SCHMIDT TELESCOPE at Mount Palomar in the 1950s. Sometimes, the term Abell clusters is used as a synonym of nearby, optically selected galaxy clusters....

  18. 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.

  19. 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.

  20. Silicon micromachining based on porous silicon formation

    SciTech Connect

    Guilinger, T.R.; Kelly, M.J.; Stevenson, J.O.; Howard, A.; Houston, J.E.; Tsao, S.S.

    1991-12-31

    We describe a new electrochemical processing technique based on porous silicon formation that can produce surface and buried insulators, conductors, and sacrificial layers required for silicon micromachining to fabricate micromechanical devices and sensors. Porosity and thickness of porous silicon layers for micromachining can be controlled to a relative precision better than 0.3% for porosities ranging from 20--80% and thicknesses ranging from sub- micron to hundreds of microns. The technique of using porous silicon has important implications for microfabrication of silicon electromechanical devices and sensors. The high relative precision in realizing a given thickness is superior to that obtained with conventional chemical etches. 8 refs.

  1. Silicon micromachining based on porous silicon formation

    SciTech Connect

    Guilinger, T.R.; Kelly, M.J.; Stevenson, J.O.; Howard, A.; Houston, J.E.; Tsao, S.S.

    1991-01-01

    We describe a new electrochemical processing technique based on porous silicon formation that can produce surface and buried insulators, conductors, and sacrificial layers required for silicon micromachining to fabricate micromechanical devices and sensors. Porosity and thickness of porous silicon layers for micromachining can be controlled to a relative precision better than 0.3% for porosities ranging from 20--80% and thicknesses ranging from sub- micron to hundreds of microns. The technique of using porous silicon has important implications for microfabrication of silicon electromechanical devices and sensors. The high relative precision in realizing a given thickness is superior to that obtained with conventional chemical etches. 8 refs.

  2. 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.

  3. DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n = 2-20, 92)

    NASA Astrophysics Data System (ADS)

    Bokareva, Olga S.; Kühn, Oliver

    2014-05-01

    A dispersion-corrected density functional theory study of the photosensitizer [Ir(ppy)2(bpy)]+ and its derivatives bound to silver clusters Agn (n = 2-20, 92) is performed. The goal is to provide a new system-specific set of C6 interaction parameters for Ag and Ir atoms. To this end a QM:QM scheme is employed using the PBE functional and RPA as well as MP2 calculations as reference. The obtained C6 coefficients were applied to determine dissociation curves of selected IrPS-Agn complexes and binding energies of derivatives containing oxygen and sulphur as heteroatoms in the ligands. Comparing different C6 parameters it is concluded that RPA-based dispersion correction produces binding energies close to standard D2 and D3 models, whereas MP2-derived parameters overestimate these energies.

  4. 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.

  5. Thin silicon solar cells

    NASA Astrophysics Data System (ADS)

    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 (less than 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.

  6. 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.

  7. The Dynamics of Small Excitable Systems

    NASA Astrophysics Data System (ADS)

    Jung, Peter; Shuai, Jian-Wei

    2005-03-01

    We consider clusters of sodium ion channels similar as found in the nodes of Ranvier in myelinated neurons. The cluster behaves like excitable systems in the limit of large numbers of ion channels. Small clusters of channels, i.e. small excitable systems, exhibit spontaneous action potentials. We show that small excitable systems exhibit maxima of the spontaneous firing rate and of the response to external stimuli at multiple specific cluster sizes that are universally determined by arithmetic properties of small numbers.

  8. 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.

  9. 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

  10. 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

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Data Clustering

    NASA Astrophysics Data System (ADS)

    Wagstaff, Kiri L.

    2012-03-01

    On obtaining a new data set, the researcher is immediately faced with the challenge of obtaining a high-level understanding from the observations. What does a typical item look like? What are the dominant trends? How many distinct groups are included in the data set, and how is each one characterized? Which observable values are common, and which rarely occur? Which items stand out as anomalies or outliers from the rest of the data? This challenge is exacerbated by the steady growth in data set size [11] as new instruments push into new frontiers of parameter space, via improvements in temporal, spatial, and spectral resolution, or by the desire to "fuse" observations from different modalities and instruments into a larger-picture understanding of the same underlying phenomenon. Data clustering algorithms provide a variety of solutions for this task. They can generate summaries, locate outliers, compress data, identify dense or sparse regions of feature space, and build data models. It is useful to note up front that "clusters" in this context refer to groups of items within some descriptive feature space, not (necessarily) to "galaxy clusters" which are dense regions in physical space. The goal of this chapter is to survey a variety of data clustering methods, with an eye toward their applicability to astronomical data analysis. In addition to improving the individual researcher’s understanding of a given data set, clustering has led directly to scientific advances, such as the discovery of new subclasses of stars [14] and gamma-ray bursts (GRBs) [38]. All clustering algorithms seek to identify groups within a data set that reflect some observed, quantifiable structure. Clustering is traditionally an unsupervised approach to data analysis, in the sense that it operates without any direct guidance about which items should be assigned to which clusters. There has been a recent trend in the clustering literature toward supporting semisupervised or constrained

  16. 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.

  17. 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.

  18. Silicon material technology status

    NASA Astrophysics Data System (ADS)

    Lutwack, R.

    Silicon has been the basic element for the electronic and photovoltaic industries. The use of silicon as the primary element for terrestrial photovoltaic solar arrays is projected to continue. The reasons for this projection are related to the maturity of silicon technology, the ready availability of extremely pure silicon, the performance of silicon solar cells, and the considerable present investment in technology and manufacturing facilities. The technologies for producing semiconductor grade silicon and, to a lesser extent, refined metallurgical grade silicon are considered. It is pointed out that nearly all of the semiconductor grade silicon is produced by processes based on the Siemens deposition reactor, a technology developed 26 years ago. The state-of-the-art for producing silicon by this process is discussed. It is expected that efforts to reduce polysilicon process costs will continue.

  19. Purified silicon production system

    DOEpatents

    Wang, Tihu; Ciszek, Theodore F.

    2004-03-30

    Method and apparatus for producing purified bulk silicon from highly impure metallurgical-grade silicon source material at atmospheric pressure. Method involves: (1) initially reacting iodine and metallurgical-grade silicon to create silicon tetraiodide and impurity iodide byproducts in a cold-wall reactor chamber; (2) isolating silicon tetraiodide from the impurity iodide byproducts and purifying it by distillation in a distillation chamber; and (3) transferring the purified silicon tetraiodide back to the cold-wall reactor chamber, reacting it with additional iodine and metallurgical-grade silicon to produce silicon diiodide and depositing the silicon diiodide onto a substrate within the cold-wall reactor chamber. The two chambers are at atmospheric pressure and the system is open to allow the introduction of additional source material and to remove and replace finished substrates.

  20. Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N

    PubMed

    de Lara-Castells, María Pilar; Aguirre, Néstor F; Villarreal, Pablo; Barrio, Gerardo Delgado; Mitrushchenkov, Alexander O

    2010-05-21

    A full-configuration-interaction nuclear orbital treatment has been recently developed as a benchmark quantum-chemistry-like method to study small doped (3)He clusters [M. P. de Lara-Castells et al., J. Chem. Phys. 125, 221101 (2006)]. Our objective in this paper is to extend our previous study on ((3)He)(N)-Cl(2)(B) clusters, using an enhanced implementation that allows employing very large one-particle basis sets [M. P. de Lara-Castells et al., J. Chem. Phys. 131, 194101 (2009)], and apply the method to the ((3)He)(N)-Cl(2)(X) case, using both a semiempirical T-shaped and an ab initio He-dopant potential with minima at both T-shaped and linear conformations. Calculations of the ground and low-lying excited solvent states stress the key role played by the anisotropy of the He-dopant interaction in determining the global energies and the structuring of the (3)He atoms around the dopant. Whereas (3)He atoms are localized in a broad belt around the molecular axis in ground-state N-sized complexes with N=1-3, irrespective of using the T-shaped or the ab initio He-dopant potential function, the dopant species becomes fully coated by just four (3)He atoms when the He-dopant potential also has a minimum at linear configurations. However, excited solvent states with a central ring-type clustering of the host molecule are found to be very close in energy with the ground state by using the ab initio potential function. A microscopic analysis of this behavior is provided. Additional simulations of the molecular rovibrational Raman spectra, also including excited solvent states, provide further insights into the importance of proper modeling the anisotropy of the He-dopant interaction in these weakly bound systems and of taking into account the low-lying excitations.

  1. Cool Cluster Correctly Correlated

    SciTech Connect

    Varganov, Sergey Aleksandrovich

    2005-01-01

    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

  2. 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.

  3. Point contact silicon solar cells

    NASA Technical Reports Server (NTRS)

    Swanson, Richard M.

    1987-01-01

    A new type of silicon solar cell has been developed. It is called the point-contact cell because the metal semiconductor contacts are restricted to an array of small points on the back of the cell. The point contact cell has recently demonstrated 22 percent conversion efficiency at one sun and 27.5 percent at 100 suns under an AM1.5 spectrum.

  4. Pair distribution function analysis and solid state NMR studies of silicon electrodes for lithium ion batteries: understanding the (de)lithiation mechanisms.

    PubMed

    Key, Baris; Morcrette, Mathieu; Tarascon, Jean-Marie; Grey, Clare P

    2011-01-26

    Lithium ion batteries (LIBs) containing silicon negative electrodes have been the subject of much recent investigation, because of the extremely large gravimetric and volumetric capacities of silicon. The crystalline-to-amorphous phase transition that occurs on electrochemical Li insertion into crystalline Si, during the first discharge, hinders attempts to link the structure in these systems with electrochemical performance. We apply a combination of local structure probes, ex situ (7)Li nuclear magnetic resonance (NMR) studies, and pair distribution function (PDF) analysis of X-ray data to investigate the changes in short-range order that occur during the initial charge and discharge cycles. The distinct electrochemical profiles observed subsequent to the first discharge have been shown to be associated with the formation of distinct amorphous lithiated silicide structures. For example, the first process seen on the second discharge is associated with the lithiation of the amorphous Si, forming small clusters. These clusters are broken in the second process to form isolated silicon anions. The (de)lithiation model helps explain the hysteresis and the steps in the electrochemical profile observed during the lithiation and delithiation of silicon.

  5. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

    NASA Astrophysics Data System (ADS)

    Santra, Biswajit; Michaelides, Angelos; Fuchs, Martin; Tkatchenko, Alexandre; Filippi, Claudia; Scheffler, Matthias

    2008-11-01

    Second order Møller-Plesset perturbation theory at the complete basis set limit and diffusion quantum Monte Carlo are used to examine several low energy isomers of the water hexamer. Both approaches predict the so-called prism to be the lowest energy isomer, followed by cage, book, and cyclic isomers. The energies of the four isomers are very similar, all being within 10-15 meV/H2O. These reference data are then used to evaluate the performance of several density-functional theory exchange-correlation (xc) functionals. A subset of the xc functionals tested for smaller water clusters [I. Santra et al., J. Chem. Phys. 127, 184104 (2007)] has been considered. While certain functionals do a reasonable job at predicting the absolute dissociation energies of the various isomers (coming within 10-20 meV/H2O), none predict the correct energetic ordering of the four isomers nor does any predict the correct low total energy isomer. All xc functionals tested either predict the book or cyclic isomers to have the largest dissociation energies. A many-body decomposition of the total interaction energies within the hexamers leads to the conclusion that the failure lies in the poor description of van der Waals (dispersion) forces in the xc functionals considered. It is shown that the addition of an empirical pairwise (attractive) C6R-6 correction to certain functionals allows for an improved energetic ordering of the hexamers. The relevance of these results to density-functional simulations of liquid water is also briefly discussed.

  6. Tailoring and Scaling Energetic Aluminum Clusters into Cluster Assembled Materials

    NASA Astrophysics Data System (ADS)

    Smith, Jordan Cesar

    As matter decreases in size the importance of a single atom increases exponentially. The properties of clusters, molecules with less than 100 atoms, will change drastically with the addition or removal of a single atom. Clusters have been shown to have properties that mimic other elements and properties that are completely unique. Cluster assemblies could enable the tailoring of precise properties in materials, providing cheap replacements for expensive elements, or novel materials for new applications. Aluminum clusters show great potential use in many applications including energy and catalysis. This work is focused on gaining a better understanding of how geometry and electronic structure affect aluminum cluster reactivity and how useful clusters might be successfully assembled into materials. The effects of doping aluminum cluster ions with boron atoms are reported and show that the addition of a single boron atom usually stabilizes the cluster while adding more boron atoms results in a breaking of symmetry and destabilization. A new analytical technique, matrix isolation cavity ring-down spectroscopy (MICRDS) was developed to help bridge the gap between gas phase cluster studies and condensed phase cluster materials. Molecules are trapped in an inert matrix and studied using cavity ring-down spectroscopy. MICRDS has the potential to also combine clusters into small stable units that would maintain their advantageous gas phase properties.

  7. 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.

  8. Size-, electric-field-, and frequency-dependent third-order nonlinear optical properties of hydrogenated silicon nanoclusters

    PubMed Central

    Li, Haipeng; Xu, Hu; Shen, Xiaopeng; Han, Kui; Bi, Zetong; Xu, Runfeng

    2016-01-01

    We investigated the electronic properties and second hyperpolarizabilities of hydrogenated silicon nanoclusters (H-SiNCs) by using the density functional theory method. The effects of cluster size, external electric field and incident frequency on the second hyperpolarizability were also examined, respectively. We found that small H-SiNCs exhibit large second hyperpolarizability. With the increase of the number of silicon atoms in H-SiNCs, the frontier molecular orbital energy gap decreases, attributed to the enhancement of the second hyperpolarizability. Interestingly, we also found the electric-field-induced gigantic enhancement of the second hyperpolarizability for H-SiNCs due to the change of electron density distributions. In addition, our results demonstrate a significant dependence on the frequency of incident light. PMID:27305957

  9. Size-, electric-field-, and frequency-dependent third-order nonlinear optical properties of hydrogenated silicon nanoclusters

    NASA Astrophysics Data System (ADS)

    Li, Haipeng; Xu, Hu; Shen, Xiaopeng; Han, Kui; Bi, Zetong; Xu, Runfeng

    2016-06-01

    We investigated the electronic properties and second hyperpolarizabilities of hydrogenated silicon nanoclusters (H-SiNCs) by using the density functional theory method. The effects of cluster size, external electric field and incident frequency on the second hyperpolarizability were also examined, respectively. We found that small H-SiNCs exhibit large second hyperpolarizability. With the increase of the number of silicon atoms in H-SiNCs, the frontier molecular orbital energy gap decreases, attributed to the enhancement of the second hyperpolarizability. Interestingly, we also found the electric-field-induced gigantic enhancement of the second hyperpolarizability for H-SiNCs due to the change of electron density distributions. In addition, our results demonstrate a significant dependence on the frequency of incident light.

  10. Nanoporous silicon nitride membranes fabricated from porous nanocrystalline silicon templates

    NASA Astrophysics Data System (ADS)

    Desormeaux, J. P. S.; Winans, J. D.; Wayson, S. E.; Gaborski, T. R.; Khire, T. S.; Striemer, C. C.; McGrath, J. L.

    2014-08-01

    The extraordinary permeability and manufacturability of ultrathin silicon-based membranes are enabling devices with improved performance and smaller sizes in such important areas as molecular filtration and sensing, cell culture, electroosmotic pumping, and hemodialysis. Because of the robust chemical and mechanical properties of silicon nitride (SiN), several laboratories have developed techniques for patterning nanopores in SiN using reactive ion etching (RIE) through a template structure. These methods however, have failed to produce pores small enough for ultrafiltration (<100 nm) in SiN and involve templates that are prone to microporous defects. Here we present a facile, wafer-scale method to produce nanoporous silicon nitride (NPN) membranes using porous nanocrystalline silicon (pnc-Si) as a self-assembling, defect free, RIE masking layer. By modifying the mask layer morphology and the RIE etch conditions, the pore sizes of NPN can be adjusted between 40 nm and 80 nm with porosities reaching 40%. The resulting NPN membranes exhibit higher burst pressures than pnc-Si membranes while having 5× greater permeability. NPN membranes also demonstrate the capacity for high resolution separations (<10 nm) seen previously with pnc-Si membranes. We further demonstrate that human endothelial cells can be grown on NPN membranes, verifying the biocompatibility of NPN and demonstrating the potential of this material for cell culture applications.

  11. Concentrator silicon cell research

    SciTech Connect

    Green, M.A.; Wenham, S.R.; Zhang, F.; Zhao, J.; Wang, A.

    1992-04-01

    This project continued the developments of high-efficiency silicon concentrator solar cells with the goal of achieving a cell efficiency in the 26 to 27 percent range at a concentration level of 150 suns of greater. The target efficiency was achieved with the new PERL (passivated emitter, rear locally diffused) cell structure, but only at low concentration levels around 20 suns. The PERL structure combines oxide passivation of both top and rear surfaces of the cells with small area contact to heavily doped regions on the top and rear surfaces. Efficiency in the 22 to 23 percent range was also demonstrated for large-area concentrator cells fabricated with the buried contact solar cell processing sequence, either when combined with prismatic covers or with other innovative approaches to reduce top contact shadowing. 19 refs.

  12. 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.

  13. 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.

  14. 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.

  15. Color segmentation using MDL clustering

    NASA Astrophysics Data System (ADS)

    Wallace, Richard S.; Suenaga, Yasuhito

    1991-02-01

    This paper describes a procedure for segmentation of color face images. A cluster analysis algorithm uses a subsample of the input image color pixels to detect clusters in color space. The clustering program consists of two parts. The first part searches for a hierarchical clustering using the NIHC algorithm. The second part searches the resultant cluster tree for a level clustering having minimum description length (MDL). One of the primary advantages of the MDL paradigm is that it enables writing robust vision algorithms that do not depend on user-specified threshold parameters or other " magic numbers. " This technical note describes an application of minimal length encoding in the analysis of digitized human face images at the NTT Human Interface Laboratories. We use MDL clustering to segment color images of human faces. For color segmentation we search for clusters in color space. Using only a subsample of points from the original face image our clustering program detects color clusters corresponding to the hair skin and background regions in the image. Then a maximum likelyhood classifier assigns the remaining pixels to each class. The clustering program tends to group small facial features such as the nostrils mouth and eyes together but they can be separated from the larger classes through connected components analysis.

  16. 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

  17. Process for producing silicon

    DOEpatents

    Olson, J.M.; Carleton, K.L.

    1982-06-10

    A process of producing silicon includes forming an alloy of copper and silicon and positioning the alloy in a dried, molten salt electrolyte to form a solid anode structure therein. An electrically conductive cathode is placed in the electrolyte for plating silicon thereon. The electrolyte is then purified to remove dissolved oxides. Finally, an electrical potential is applied between the anode and cathode in an amount sufficient to form substantially pure silicon on the cathode in the form of substantially dense, coherent deposits.

  18. Phosphatidylinositol 4,5-Bisphosphate Clusters the Cell Adhesion Molecule CD44 and Assembles a Specific CD44-Ezrin Heterocomplex, as Revealed by Small Angle Neutron Scattering

    SciTech Connect

    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

    2015-01-08

    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, which links the CD44 assembled receptor signaling complexes to the cytoskeletal actin and organizes the spatial and temporal localization of signaling events. Here we report that the cytoplasmic tail of CD44 (CD44ct) is largely disordered and adopts an autoinhibited conformation, which prevents CD44ct from binding directly to activated Ezrin in solution. Binding to the signaling lipid phosphatidylinositol 4,5-biphosphlate (PIP2) disrupts autoinhibition in CD44ct, and activates CD44ct to associate with Ezrin. Further, using contrast variation small angle neutron scattering, we show that PIP2 mediates the assembly of a specific hetero-tetramer complex of CD44ct with Ezrin. This study reveals a novel autoregulation mechanism in the cytoplasmic tail of CD44 and the role of PIP2 in mediating the assembly of multimeric CD44ct-Ezrin complexes. We hypothesize that polyvalent electrostatic interactions are responsible for the assembly of multimeric PIP2-CD44-Ezrin complexes.

  19. Solid-state chemistry of molecular metal oxide clusters. Multiple, sequential C-H activation processes in the hydrogenation of coordinated cyclooctene. Lattice mobility of small organic molecules

    SciTech Connect

    Siedle, A.R.; Newmark, R.A.; Sahyun, M.R.V.; Lyon, P.A.; Hunt, S.L.; Skarjune, R.P. )

    1989-10-25

    Reaction of solid ((Ph{sub 3}P){sub 2}Ir(C{sub 8}H{sub 12})){sub 3}PW{sub 12}O{sub 40} with D{sub 2} gas produces cyclooctane containing up to 16 deuterium atoms. The c-C{sub 8}D{sub n}H{sub 16-n} isotopomer distribution is analyzed by Poisson statistics and interpreted in terms of C-H activation involving Ir-D-C-H exchange in an intermediate species containing coordinated cyclooctene. The results are compared with those from D{sub 2} reduction of ((Ph{sub 3}P){sub 2}Ir(C{sub 8}H{sub 12}))(PF{sub 6}) in the solid state and in acetone solution, in which cases, an additional exchange process operates. Solid-state {sup 2}H NMR shows that, even at low temperatures, small organic molecules such as cyclooctane and benzene undergo nearly isotropic motion.

  20. Phosphatidylinositol 4,5-Bisphosphate Clusters the Cell Adhesion Molecule CD44 and Assembles a Specific CD44-Ezrin Heterocomplex, as Revealed by Small Angle Neutron Scattering

    DOE PAGESBeta

    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

    2015-01-08

    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, which links the CD44 assembled receptor signaling complexes to the cytoskeletal actin and organizes the spatial and temporal localization of signaling events. Here we report that the cytoplasmic tail of CD44 (CD44ct) is largely disordered and adopts an autoinhibited conformation, which prevents CD44ct from binding directly to activated Ezrin in solution. Binding to the signaling lipid phosphatidylinositol 4,5-biphosphlate (PIP2) disrupts autoinhibition in CD44ct, and activates CD44ct to associate with Ezrin.more » Further, using contrast variation small angle neutron scattering, we show that PIP2 mediates the assembly of a specific hetero-tetramer complex of CD44ct with Ezrin. This study reveals a novel autoregulation mechanism in the cytoplasmic tail of CD44 and the role of PIP2 in mediating the assembly of multimeric CD44ct-Ezrin complexes. We hypothesize that polyvalent electrostatic interactions are responsible for the assembly of multimeric PIP2-CD44-Ezrin complexes.« less