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Sample records for small silicon clusters

  1. Structural and electronic properties of small silicon clusters

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

    The atomic structure and electronic spectrum of silicon nanoclusters (Si-ncs) Si7, Si10,Si10H16 and Si10H20 are calculated using the evolutionary algorithm with total energy computed within density functional theory and generalized gradient approximation (DFT-GGA). When analysing the low-energy structures, we pay significant attention to their symmetry and interatomic bond geometry. The candidate structures arising in the process of evolutionary algorithm convergence are also considered and classified by their topology and grouping near local energy minima. Possible ways to improve the convergence of evolutionary computation are discussed. Addressing qualitative criteria for the ground-state atomic structure of Si-ncs, we consider correlations between the density of electronic states and the total energetics of clusters in the ground state and low-energy-isomer configurations.

  2. Photoelectron imaging of small silicon cluster anions, Sin- (n=2-7)

    NASA Astrophysics Data System (ADS)

    Peppernick, Samuel J.; Gunaratne, K. D. Dasitha; Sayres, Scott G.; Castleman, A. W.

    2010-01-01

    Photoelectron imaging experiments were conducted on small silicon cluster anions, Sin- (n =2-7), acquired at a photon energy of 3.49 eV (355 nm). Electronic transitions arising from the anion ground states are observed, and the evaluated vertical detachment energies agree well with previous measurements and theoretical calculations. The anisotropy β parameters have also been determined for each unique feature appearing in the photoelectron angular distributions at the employed photon energy. Separate calculations using density functional theory are also undertaken to determine the relative atomic orbital contributions constructing the interrogated highest occupied and low-lying molecular orbitals of a specific cluster. A method to interpret the observed cluster angular distributions, term the β-wave approach, is then implemented which provides quantitative predictions of the anisotropy β parameter for partial wave emission from molecular orbitals partitioned by varying contributions of atomic orbital angular momenta. Highlighted in the β-wave analysis is the ability of discriminating between disparate molecular orbitals from two nearly isoenergetic structural isomers of opposing point group symmetry for the Si4- and Si6- cluster ions, respectively.

  3. 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

  4. Novel Metal Encapsulated Silicon Cage Clusters

    NASA Astrophysics Data System (ADS)

    Kawazoe, Yoshiyuki

    2002-03-01

    The discovery of novel nano-forms of carbon such as fullerenes and nanotubes created much interest in the search for similar novel structures of silicon for applications in nano-devices. However, these cage structures are not stable for silicon. Small silicon clusters having upto about 20 atoms are found to have prolate structures in which a 10-atom unit plays an important role. Here we report results of new findings(Vijay Kumar and Yoshiyuki Kawazoe, ``Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon", Phys. Rev. Lett., 87[4] (2001), 045503-1-045503-4.) on a rich variety of caged silicon clusters that are realized by encapsulating a metal atom. The shape and size of these new clusters depend upon the metal atom which also determines their properties. As silicon is the most important material for devices, these findings offer new opportunities to design novel nano-silicon based devices. The results have been obtained by performing computer experiments using ab initio calculations in an effort to stabilize a silicon cage of 20 atoms. We have tried several metal atoms and used a cage shrinking approach. These led to the findings of fullerene and cubic type stable symmetric clusters in the range of 14 to 16 silicon atoms, depending on the encapsulated metal atom. A Frank-Kasper polyhedron, M@Si16 is found to be of lowest energy for M = Ti and Hf with exceptionally large gaps of about 2.35 eV that lie in the optical region. Further studies have been done to stabilize the smallest fullerene shape of 20 silicon atoms and to develop assemblies of clusters to form more interesting nano-scale structures like wires, which might be useful industrially to realize conducting atomic lines covered by semiconductor tubes.

  5. A theoretical study of the structures and electronic transitions of small silicon nitride clusters (SinNm, n + m ⩽ 4)

    NASA Astrophysics Data System (ADS)

    Owusu-Ansah, E.; Wang, Y. M.; Shi, Y. J.

    2016-12-01

    A quantum mechanical study of small silicon nitride clusters (SinNm, n + m ⩽ 4) was performed for both the ground and excited electronic states. The diatomic SiN as well as the tri-atomic SiN2 and Si2N clusters were chosen as our benchmark systems for an extensive investigation of the various methods, functionals and basis sets. Among the methods investigated for the ground-state geometry optimization and vibrational frequency calculations, density functional theory (DFT) with the B3LYP functional was found to be the best performed method overall. For the basis set, 6-311G(d) is chosen for its nice balance between accuracy and efficiency in time. At the B3LYP/6-311G(d) level of theory, the most stable isomers of SiN2, Si2N, SiN3, Si3N and Si2N2, were determined to be the triplet (3Σ-) asymmetric linear isomer (Sisbnd Ndbnd N), the doublet (2Πg) symmetric linear isomer (Sidbnd Ndbnd Si), the doublet (2A‧) nonlinear isomer (Sidbnd Nsbnd Ndbnd N), the doublet (2B1) Y-type isomer, and the singlet (1Σg+) symmetric linear isomer (Sidbnd Ndbnd Ndbnd Si), respectively. Analysis of the relative energies of various stable isomers shows that Nsbnd N bonding is the most favored one and Sisbnd Si bonding is least favored. Due to its good performance in predicting the electronic transitions from the X2Σ+ ground state of SiN to three low-lying excited states A2 Π , B2Σ+ , and D2 Π , TDDFT/B3LYP/6-311G(d) was chosen over EOMCCSD/6-311G(d) for the excited state calculations. The first ten electronic transitions for the most stable isomers of all SinNm (n + m ⩽ 4) clusters were calculated.

  6. Size-selecting effect of water on fluorescent silicon clusters.

    PubMed

    Torricelli, G; Akraiam, A; von Haeften, K

    2011-08-05

    Silicon clusters were produced by gas aggregation in vacuum and co-deposited with water vapour onto a cold target where the water vapour froze. Melting of the ice yielded fluorescent silicon nanoparticles suspended in water which were investigated by photoluminescence spectroscopy (PL) and atomic force microscopy (AFM). The PL spectrum showed a prominent band at 420 nm and other, less intense bands at shorter wavelengths. No fluorescence was observed below 275 nm. The shortest wavelength observed was related to a silicon cluster diameter of 0.9 nm using a simple particle-in-a-box model. Drops of the suspension were also deposited on freshly cleaved HOPG and investigated by AFM. The images showed single and agglomerated clusters with heights of typically 0.6 up to 2 nm. The sizes displayed by our measurements are not correlated to the average sizes that result from gas aggregation, indicating a size-selecting effect of the water suspension. The cluster-cluster interaction in water is governed by repulsion due to thermal energy and attraction due to van der Waals forces. For very small clusters repulsion dominates; at 3 nm diameter the two forces are balanced. We identify this stable phase of small clusters as the origin of exceptionally stable fluorescence.

  7. 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.

  8. 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.

  9. 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.

  10. Vibrational Spectra and Structures of Silicon - Clusters

    NASA Astrophysics Data System (ADS)

    Presilla-Marquez, Jose-Domingo

    1992-01-01

    Fourier transform studies of silicon-carbon clusters produced by vaporizing mixtures of silicon and carbon-12 or carbon-13 and quenching the products in argon, have enabled the identification of new vibrational spectra and structures. The far infrared nu_3(b_2) fundamental has been found at 160.4 cm ^{-1} for SiC_2 . Its structure is now described as T-shaped with ionic bonding. In the case of Si_2C, a previously observed vibration at 1188.4 cm^ {-1} has been confirmed as the nu_3(b_2), antisymmetric Si -C stretching mode, and a new vibration at 839.5 cm ^{-1} has been identified as the nu_1(a_1), symmetric Si-Si stretching fundamental. The nu_2(a _1) bending mode has not been observed; however, the nu_2(a_1) + nu_3(b_2) combination band has been identified at 1354.8 cm^{-1} . The results of force constant adjustment calculations confirm the ground state geometry of Si_2 C as a floppy, bent symmetrical structure. Five out of six fundamental modes have been identified for the Si_3C cluster which is observed here for the first time: the symmetric breathing vibration, nu_1(a_1) = 658.2 cm ^{-1}; the Si_ beta-Si_alpha -Si_beta symmetric deformation vibration, nu_2(a_1) = 511.8 cm^{-1}; the Si beta-C-Si_{beta } symmetric deformation vibration, nu_3(a_1) = 309.5 cm ^{-1}; the Si_beta -C antisymmetric stretching vibration, nu_5(b_2) = 1101.4 cm ^{-1}; and the Si_ alpha-Si_beta antisymmetric stretching vibration, nu_6(b _2) = 357.6 cm^{-1} . The fundamental frequencies, relative intensities, and isotopic shifts are in excellent agreement with the results of ab initio calculations predicting a rhomboidal structure of C_{2v} symmetry for Si_3C, with carbon-silicon transannular bonding between the two equivalent Si atoms. Another new silicon-carbon cluster, rhombic Si _2C_2, has been identified and the nu_3(b_ {rm 1u}) = 982.9 and nu _4(b_{rm 2u}) = 382.2 cm^{-1} fundamentals have been assigned. These results are in excellent agreement with ab initio calculations. The first

  11. Precise Fabrication of Silicon Wafers Using Gas Cluster Ion Beams

    SciTech Connect

    Isogai, Hiromichi; Toyoda, Eiji; Izunome, Koji; Kashima, Kazuhiko; Mashita, Takafumi; Toyoda, Noriaki; Yamada, Isao

    2009-03-10

    Precise surface processing of a silicon wafer was studied by using a gas cluster ion beam (GCIB). The damage caused to the silicon surface was strongly dependent on irradiation parameters. The extent of damage varied with the species of source gas and the acceleration voltage (Va) of cluster ions. It also varied with the cluster size and residual gas pressure. The influence of electron acceleration voltage (Ve) used for ionization of a neutral cluster was also investigated. The irradiation damage, such as an amorphous silicon (a-Si) layer, a mixed layer of a-Si and c-Si (transition layer), and surface roughness, was increased with Ve. It is suggested that the increase in the amount of energy per atom was induced by high Ve, because of variation of the cluster size and/or cluster charge. An undamaged smooth surface can be produced by Ar-GCIB irradiation at low Ve and Va.

  12. Structures of small bismuth cluster cations

    NASA Astrophysics Data System (ADS)

    Kelting, Rebecca; Baldes, Alexander; Schwarz, Ulrike; Rapps, Thomas; Schooss, Detlef; Weis, Patrick; Neiss, Christian; Weigend, Florian; Kappes, Manfred M.

    2012-04-01

    The structures of bismuth cluster cations in the range between 4 and 14 atoms have been assigned by a combination of gas phase ion mobility and trapped ion electron diffraction measurements together with density functional theory calculations. We find that above 8 atoms the clusters adopt prolate structures with coordination numbers between 3 and 4 and highly directional bonds. These open structures are more like those seen for clusters of semiconducting-in-bulk elements (such as silicon) rather than resembling the compact structures typical for clusters of metallic-in-bulk elements. An accurate description of bismuth clusters at the level of density functional theory, in particular of fragmentation pathways and dissociation energetics, requires taking spin-orbit coupling into account. For n = 11 we infer that low energy isomers can have fragmentation thresholds comparable to their structural interconversion barriers. This gives rise to experimental isomer distributions which are dependent on formation and annealing histories.

  13. Efficient calculation of optical linear response of large silicon clusters.

    NASA Astrophysics Data System (ADS)

    Chang, Gefei; Chang, Yia-Chung

    2005-03-01

    Nanoscale silicon clusters have potential applications as light-emitting devices and bio-sensors. Ab initio calculations of the optical linear response of small-size nanoparticles have been performed via time-dependent density functional theory (TDDFT)^1 and by solving many-body Bethe-Salpeter equations (MBSE)^2,3. We show that the ab initio calculations can be made much more efficient when the nanocluster possess high point group symmetry and symmetrized basis functions are used. This allows us to extend the ab initio calculation to much larger Si clusters (up to a few hundred Si atoms) on a personal computer. The optical linear response of Si nanocluster (passivated with hydrogen) as a function of cluster size is examined. The effect of phosphorus doping of Si nanocluster on its optical properties is also studied.1. Ogũt,S., J. R. Chelikowsky, and S. G. Louie, PRL 80, 3162(1998); Marques, M., A. Castro, and A. Rubio, J. Chem. Phys. 115, 3006(2001). 2. Rohlfing, M., and S. G. Louie, PRL 80, 3320(1998);PRB 62, 4927(2000). 3. Grossman, J. C., M. Rohlfing, L. Mitas, S. G. Louie, and M. L. Cohen,PRL 86, 472(2001).

  14. Optical (Hyper) Polarizabilities of Small Silicon Clusters

    DTIC Science & Technology

    1990-11-01

    and R. E. Sinal- ley, Chem. Phys. Lett. 138. 119 (19S7): A. Kasuva and Y. -Nishina. Z. Phys. D 12, 493 (1989). 5. Y. Wang , N. Herron. WV. Mahler and A...Rev. B 37, 6991 (1988); R. Biswas. C. Z. Wang , C. T. Chan, K. NI. Ho and C. NI. Souk- oulis. Phys. Rev. Lett. 63, 1491 (1989); A. D. Nlistriotis. N...Irvine, CA 92717 Professor Frank DiSalvo Professor Roald Hoffmann Department of Chemistry Department of Chemistry Cornell University Cornell University

  15. Field Evaporation of Grounded Arsenic Doped Silicon Clusters

    NASA Astrophysics Data System (ADS)

    Deng, Zexiang; She, Juncong; Li, Zhibing; Wang, Weiliang; Chen, Qiang

    2015-08-01

    We have investigated the field evaporation of grounded arsenic (As) doped silicon (Si) clusters composed of 52 atoms with density functional theory (DFT) to mimic Si nano structures of hundreds of nanometers long standing on a substrate. Six cluster structures with different As doping concentrations and dopant locations are studied. The critical evaporation electric fields are found to be lower for clusters with higher doping concentrations and doping sites closer to the surface. We attribute the difference to the difference in binding energies corresponding to the different As-doping concentrations and to the doping locations. Our theoretical study could shed light on the stability of nano apexes under high electric field.

  16. Magnetic impurities in small metal clusters

    NASA Astrophysics Data System (ADS)

    Pastor, G. M.

    2005-09-01

    [Dedicated to Bernhard Mühlschlegel on the occasion of his 80th birthday]Magnetic impurities in small metallic clusters are investigated in the framework of the Anderson model by using exact diagonalization and geometry optimization methods.The singlet-triplet spin gap E shows a remarkable dependence as a function of band-filling, cluster structure, and impurity position that can be interpreted in terms of the environment-specific conduction-electron spectrum. The low-energy spin excitations involve similar energies as isomerizations. Interesting correlations between cluster structure and magnetic behavior are revealed. Finite-temperature properties such as specific heat, effective impurity moment, and magnetic susceptibility are calculated exactly in the canonical ensemble. A finite-size equivalent of the Kondo effect is identified and its structural dependence is discussed.

  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. Dimensional phase transition in small Yukawa clusters

    SciTech Connect

    Sheridan, T. E.; Wells, K. D.

    2010-01-15

    We investigate the one- to two-dimensional zigzag transition in clusters consisting of a small number of particles interacting through a Yukawa (Debye) potential and confined in a two-dimensional biharmonic potential well. Dusty (complex) plasma clusters with n<=19 monodisperse particles are characterized experimentally for two different confining wells. The well anisotropy is accurately measured, and the Debye shielding parameter is determined from the longitudinal breathing frequency. Debye shielding is shown to be important. A model for this system is used to predict equilibrium particle configurations. The experiment and model exhibit excellent agreement. The critical value of n for the zigzag transition is found to be less than that predicted for an unshielded Coulomb interaction. The zigzag transition is shown to behave as a continuous phase transition from a one-dimensional to a two-dimensional state, where the state variables are the number of particles, the well anisotropy and the Debye shielding parameter. A universal critical exponent for the zigzag transition is identified for transitions caused by varying the Debye shielding parameter.

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

    NASA Astrophysics Data System (ADS)

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

    2009-08-01

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

  1. Annealing studies of cluster defects in ion-implanted silicon using high resolution DLTS

    NASA Astrophysics Data System (ADS)

    Gad, M. A.; Evans-Freeman, J. H.

    2006-12-01

    High resolution Laplace deep level transient spectroscopy (LDLTS) has been applied to investigate the annealing behaviour of small cluster defects in n-type Si. The Si was implanted with either Ge or Si, with energies 1500 keV and 850 keV respectively, and doses of 1 × 10 10 cm -2. The low dose ensured that there was a minimum of carrier removal due to deep defect states after implantation. Defect states in the as-implanted samples were attributed to VO pairs, divacancies and very small interstitial cluster defects, after detailed depth profiling. LDLTS of Ge + and Si + implanted silicon shows that there are three closely spaced deep levels associated with these clusters, with energies in the region of Ec-400 meV. Samples were then isochronally annealed in very small temperature intervals up to 560 K, in situ in our high temperature measurement cryostat, and the LDLTS re-examined as a function of annealing temperature. A new deeper energy level emerges as the cluster-related signal reduces, and it is suggested that this new trap is a major recombination centre, by comparison with current-voltage data.

  2. 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).

  3. 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.

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

    NASA Astrophysics Data System (ADS)

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

    1994-04-01

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

  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. Reaction of anionic and cationic silicon clusters with tungsten hexafluoride studied by fourier transform ion cyclotron resonance mass spectrometry

    NASA Astrophysics Data System (ADS)

    Reents, W. D., Jr.; Mandich, M. L.; Bondybey, V. E.

    1986-10-01

    Anionic and cationic silicon clusters react exothermically with WF 6 to give a variety of tungsten and silicon fluorides. All the silicon anionic clusters transfer their charge to WF 6. The electron affinities of Si 2-6 are estimated to be less than the electron affinity of WF 6 (350 kJ/mole (3.6 eV)).

  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 Si clusters on surfaces of carbon nanotubes

    SciTech Connect

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

    2006-01-01

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

  11. 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.

  12. Structures and energetics of neutral and ionic silicon-germanium clusters: density functional theory and coupled cluster studies.

    PubMed

    Wang, Yi-Siang; Chao, Sheng D

    2011-03-10

    We have calculated the structural and energetic properties of neutral and ionic (singly charged anionic and cationic) semiconductor binary silicon-germanium clusters Si(m)Ge(n) for s = m + n ≤ 12 using the density functional theory (DFT-B3LYP) and coupled cluster [CCSD(T)] methods with Pople's 6-311++G(3df, 3pd) basis set. Neutral and anionic clusters share similar ground state structures for s = 3-7, independent of the stoichiometry and atom locations, but start to deviate at s = 8. The relative energetic stability of the calculated ground state structures among possible isomers has been analyzed through a bond strength propensity model where the pair interactions of Si-Si, Si-Ge, and Ge-Ge are competing. Electron affinities, ionization potentials, energy gaps between the highest and lowest occupied molecular orbitals (HOMO-LUMO gaps), and cluster mixing energies were calculated and analyzed. Overall, for a fixed s, the vertical ionization potential increases as the number of silicon atoms m increases, while the vertical electron affinity shows a dip at m = 2. As s increases, the ionization potentials increase from s = 2 to s = 3 and then decrease slowly to s = 8. The mixing energies for neutral and ionic clusters are all negative, indicating that the binary clusters are more stable than pure elemental clusters. Except for s = 4 and 8, cationic clusters are more stable than anionic ones and, thus, are more likely to be observed in experiments.

  13. 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.

  14. 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.

  15. Dynamics of small mobile helium clusters near tungsten surfaces

    NASA Astrophysics Data System (ADS)

    Hu, Lin; Hammond, Karl D.; Wirth, Brian D.; Maroudas, Dimitrios

    2014-08-01

    We report the results of a systematic atomic-scale analysis of the dynamics of small mobile helium clusters in tungsten, near tungsten surfaces. These helium clusters are attracted to tungsten surfaces due to an elastic interaction force that drives surface segregation. As the clusters migrate toward the surface, trap mutation and cluster dissociation are activated at rates higher than in the bulk. These kinetic processes are responsible for important structural, morphological, and compositional features in plasma-exposed tungsten, including surface adatoms, near-surface immobile helium-vacancy complexes, and retained helium content. Detailed results are presented for di-helium and tri-helium clusters near low-Miller-index tungsten surfaces.

  16. 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.

  17. 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

  18. 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.

  19. Correlation effects on the properties of small cobalt clusters

    NASA Astrophysics Data System (ADS)

    Hancock, Yvette; Iäs, Mari

    2009-03-01

    Demands for higher-density magnetic storage media and smaller memory devices require atomic-scale magnetic components with stable magnetic properties. One such candidate for this application is a small transition metal cluster. The magnetic properties of transition metal clusters are very sensitive to the geometry of the cluster, the local atomic and structural environments, and to the system size. In this work, the GGA + U DFT approach is used for the first time to study the system properties of small cobalt clusters consisting of 2 to 5 atoms. Previous studies using DFT and tight-binding approaches have been found to overestimate the binding energies, dissociation energies and vibrational frequencies of the clusters against their known experimental values. By including a Hubbard U correction between 2 -- 3 eV, the DFT method can then be fitted to reproduce the experimental results, thereby improving upon previous theoretical descriptions of these systems. The effect of U on the calculated magnetic and structural properties of the clusters is also discussed.

  20. Investigation of dislocation cluster evolution during directional solidification of multicrystalline silicon

    NASA Astrophysics Data System (ADS)

    Oriwol, Daniel; Trempa, Matthias; Sylla, Lamine; Leipner, Hartmut S.

    2017-04-01

    Dislocation clusters are the main crystal defects in multicrystalline silicon and are detrimental for solar cell efficiency. They were formed during the silicon ingot casting due to the relaxation of strain energy. The evolution of the dislocation clusters was studied by means of automated analysing tools of the standard wafer and cell production giving information about the cluster development as a function of the ingot height. Due to the observation of the whole wafer surface the point of view is of macroscopic nature. It was found that the dislocations tend to build clusters of high density which usually expand in diameter as a function of ingot height. According to their structure the dislocation clusters can be divided into light and dense clusters. The appearance of both types shows a clear dependence on the orientation of the grain growth direction. Additionally, a process of annihilation of dislocation clusters during the crystallization has been observed. To complement the macroscopic description, the dislocation clusters were also investigates by TEM. It is shown that the dislocations within the subgrain boundaries are closely arranged. Distances of 40-30 nm were found. These results lead to the conclusion that the dislocation density within the cluster structure is impossible to quantify by means of etch pit counting.

  1. 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.

  2. Craters Clusters on Mars: Atmospheric Dispersion of Small Impactors

    NASA Astrophysics Data System (ADS)

    Melosh, H. J.; McEwen, A. S.

    2007-12-01

    The HiRISE imager aboard the Mars Reconnaissance Orbiter has imaged 18 of the 20 small dark areas that correspond to fresh impact scars on the surface of Mars, reported by Malin et al in 2006 to have appeared after 1999. Operating at a resolution of approximately 30 cm/pixel, HiRISE revealed that the largest of these craters contains eolian ripples and is probably more than just a few years old. The other dark halos often contain clusters of small impact craters with diameters ranging from 1 to 30 m in diameter. About half of these are clusters of 3-10 craters, with one cluster of more than 1,000 craters near 10 m diameter. The dispersion of the clusters is typically less than 100 m, although the largest cluster, whose craters exhibit clear signs of oblique impact, spreads almost 500 m. The size and dispersion of these clusters is consistent with dispersion of incoming meteoroids by atmospheric fragmentation at an altitude of about 20 km. Modeling of the atmospheric fragmentation and impact process shows that the size of the incoming meteoroids is in the range of 0.3 to 1 m (15 m for the largest, older crater), bulk density near 2000 kg/m3 and strength 0.5 to 1 bar, consistent with the properties of terrestrial or Venusian stony impactors. Small crater clusters on Mars are thus consistent with the theory for atmospheric dispersion of impactors observed on Earth and Venus, whose mean dispersions are typically 1 km and 10 km, proportional to the square root of surface atmospheric density.

  3. Stability and Spectra of Small 3He-4He Clusters

    NASA Astrophysics Data System (ADS)

    Navarro, J.; Fantoni, S.; Guardiola, R.; Zuker, A.

    Diffusion Monte Carlo calculations have been systematically performed to analyze the stability of small mixed 3He-4He clusters, as well as their excitation spectra. The picture that emerges is that of systems with strong shell effects whose binding and excitation energies are essentially determined by the monopole properties of an effective Hamiltonian.

  4. Dimerization of argon and the properties of its small clusters

    NASA Astrophysics Data System (ADS)

    Titov, S. V.; Serov, S. A.; Ostrovskii, G. M.

    2016-12-01

    Statistical thermodynamic means are used to study the bound state of a small cluster AN (2 ≤ N ≤ 5) of Lennard-Jones particles in a spherical cavity. The statistical sum is calculated by the Monte Carlo method. For the dimer, integration is reduced to quadratures. The integration region contains only phase space points corresponding to the bound cluster state. Dimerization constant 2A = A2 is calculated via the probability of finding a molecule in the bound state using the example of argon.

  5. Linear and Nonlinear Optical Properties of Small Silicon Clusters

    DTIC Science & Technology

    1990-08-01

    Wang , N. Herron, W. Mahler and A. Suna, J. Opt. Soc. Am. B 6, 808 (1989). 6. Y. Q. Li, C. C. Sung, R. Inguva and C. M. Bowden, J. Opt. Soc. Am. B 6, 814...J. Tersoff, Phys. Rev. B 37, 6991 (1988); R. Biswas, C. Z. Wang , C. T. Chan, K. M. Ho and C. M. Souk- oulis, Phys. Rev. Lett. 63, 1491 (1989); A. D...IL 60208 Irvine, CA 92717 Professor Frank DiSalvo Professor Roald Hoffmann Department of Chemistry Department of Chemistry Cornell University Cornell

  6. 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.

  7. Ion-channeling analysis of boron clusters in silicon

    NASA Astrophysics Data System (ADS)

    Selen, L. J. M.; Janssen, F. J. J.; van IJzendoorn, L. J.; de Voigt, M. J. A.; Theunissen, M. J. J.; Smulders, P. J. M.; Eijkemans, T. J.

    2001-11-01

    We have measured axially channeled Rutherford backscattering spectra of Si1-xGex nanofilms in silicon(001). A step in the yield of the host crystal was found for off-normal axes at the depth of the nanofilm. The step was measured as a function of the angle between the incoming beam and the [011] axis and shows two maxima. It is found that Monte Carlo simulations assuming tetragonal distortion reproduce the experimental results. A universal curve was derived which enables determination of the tetragonal distortion from ion-channeling experiments, for a given film thickness. The results are compared with XRD measurements.

  8. Structures and stabilities of copper encapsulated within silicon nano-clusters: Cu@Si n ( n = 9-15)

    NASA Astrophysics Data System (ADS)

    Hossain, Delwar; Pittman, Charles U., Jr.; Gwaltney, Steven R.

    2008-01-01

    Density functional electronic-structure calculations were performed for Cu@Si n ( n = 9-15) clusters. The lowest-energy endohedral structure and its stability for each Cu@Si n cluster were determined. The encapsulation of Cu within silicon clusters generates stable neutral Cu@Si n clusters. The binding energies and embedding energies of these clusters indicate that they are likely to be chemically stable. The relative cluster stabilities and other thermodynamic properties alternate with cluster size, with an apparent preference existing for clusters with an even number of Si atoms.

  9. Incremental Model-Based Clustering for Large Datasets With Small Clusters

    DTIC Science & Technology

    2003-12-10

    Paulia Flower Image Data These data describe an RGB (3-band) image of a St. Paulia flower shown in Figure 4. There are 46,656 pixels after background...removal. The small yellow flower centers are particularly eyecatching. Figure 4: RGB Image of a St. Paulia flower . There are 46,656 data pixels after...background removal. Note the small yellow flower centers. Results for the model-based clustering strategies on the flower image of Figure 4 are summarized

  10. The evolution of dielectric properties of sodium, silicon and argon clusters

    NASA Astrophysics Data System (ADS)

    Jackson, Koblar; Yang, Mingli; Ma, Li; Jellinek, Julius

    2012-02-01

    We used a computational scheme based on site-specific polarizabilities to study the evolution of the dielectric properties of sodium, silicon and argon clusters. In this approach, the total cluster polarizability is decomposed into local dipole (LD) and charge-transfer (CT) parts. The local dipole part measures the redistribution of charge within an atomic volume, while the CT part describes the movement of charge between volumes. We find distinct differences in the relative contributions of the LD and CT components to the total polarizability as a function of cluster size for the different cluster types and relate this to the development of metallic behavior. The method also directly probes the extent of electrostatic screening of the cluster interior to an applied electric field.

  11. Atomic resolution electron microscopy of small metal clusters

    NASA Astrophysics Data System (ADS)

    Bovin, J.-O.; Malm, J.-O.

    1991-03-01

    Atomic resolution imaging of cluster structures has been performed with high resolution transmission electron microscopy (HRTEM). Metal particles of the sizes 1 nanometer to tens of nanometers have been surface profile imaged on different supports; like zeolites, cordierite and amorphous carbon. It is shown that organic ligands in Schmid-clusters coordinated to the metal surface are desorbed or destroyed by the electron beam. Dynamic events on the surfaces and in the bulk of small metal particles have been recorded for small crystals of Au, Pt, Rh and Pb and can be classified under three headings; The smaller the crystals are the faster rearrangements of the crystal structure; “clouds” of atoms existing outside some surfaces are involved in extensive structural rearrangements of the surface or crystal surface growth; localized atom hopping on surfaces during crystal growth and desorption also occurs.

  12. Small Al clusters. I - The effect of basis set and correlation on the geometry of small Al clusters

    NASA Technical Reports Server (NTRS)

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

    1987-01-01

    A detailed study is presented of the basis set requirements and effects of correlation on the geometry and structure of small Al(n) clusters n = 2, 4, and 13. An effective core potential (ECP) is developed from the Huzinaga basis which accurately reproduces the all-electron results. It is found that depolarization functions are very important in computing the bond length, and that the bond contraction obtained is about as large for a 13-atom cluster as for the Al(4) rhombus structure. With d functions on each center in Al(13), a bond distance shorter than the bulk is obtained, as expected. The inclusion of correlation in Al(4) is found to be less important than the addition of polarization functions for determining the bond length, but increases substantially the calculated atomization energy. These calibration calculations allow an accurate treatment for Al(n) clusters to be designed.

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

    NASA Astrophysics Data System (ADS)

    Abreu, Marissa Baddick

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

  14. 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.

  15. 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

    2016-04-04

    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.

  16. A theoretical study of the lowest-energy PtPd co-doped silicon clusters: Chirality and fluxional transformation

    NASA Astrophysics Data System (ADS)

    Lv, Peng; Lu, Zhansheng; Yang, Feng; Zhang, Yi; Yang, Xinwei; Xu, Guoliang; Yang, Zongxian

    2017-03-01

    The lowest-energy structures of PtPdSiqn (n = 1- 7; q = 0 , ± 1) clusters are searched based on the PSO algorithm implemented in the CALYPSO code and the first-principle DFT-D computations implemented in DMol3 code. Interestingly, the chirality has been found for the lowest-energy structures of the neutral and charged PtPdSi4, neutral and anionic PtPdSi5, and cationic PtPdSi7 clusters. The first principles molecular dynamics (MD) simulations show that the fluxional transformation between the chiral configurations for neutral PtPdSi4 cluster can take place at 400 K, which is also confirmed by the rather small transformation barrier. The equivalent atoms involved in the bond breaking and formation, as well as the other atoms (modulator), may facilitate the dynamical behavior. The current finding is thus beyond imagination. It is noticeable that the current study provides a potential way to create interesting cluster with chirality and transformation, based on silicon.

  17. Phonon induced spin relaxation times of single donors and donor clusters in silicon

    NASA Astrophysics Data System (ADS)

    Hsueh, Yuling; Buch, Holger; Hollenberg, Lloyd; Simmons, Michelle; Klimeck, Gerhard; Rahman, Rajib

    2014-03-01

    The phonon induced relaxation times (T1) of electron spins bound to single phosphorous (P) donors and P donor clusters in silicon is computed using the atomistic tight-binding method. The electron-phonon Hamiltonian is directly computed from the strain dependent tight-binding Hamiltonian, and the relaxation time is computed from Fermi's Golden Rule using the donor states and the electron-phonon Hamiltonian. The self-consistent Hartree method is used to compute the multi-electron wavefunctions in donor clusters. The method takes into account the full band structure of silicon including the spin-orbit interaction, and captures both valley repopulation and single valley g-factor shifts in a unified framework. The single donor relaxation rate varies proportionally to B5, and is of the order of seconds at B =2T, both in good agreement with experimental single donor data (A. Morello et. al., Nature 467, 687 (2010)). T1 calculations in donor clusters show variations for different electron numbers and donor numbers and locations. The computed T1 in a 4P:5e donor cluster match well with a scanning tunneling microscope patterned P donor cluster (H. Buch et. al., Nature Communications 4, 2017 (2013)).

  18. A model potential for acetonitrile: from small clusters to liquid.

    PubMed

    Albertí, M; Amat, A; De Angelis, F; Pirani, F

    2013-06-13

    A portable model potential, representing the intermolecular interaction of acetonitrile with itself and with ions, is proposed. Such model, formulated as a combination of a few effective components, given in terms of the polarizability and dipole moment values of the molecular partners, is here adopted as a building block of the force field of acetonitrile clusters in molecular dynamics simulations. Its reliability is tested by comparing the predicted features for both small ionic and neutral clusters containing acetonitrile with ab initio results and experimental information. Its application to molecular dynamics simulations of liquid acetonitrile and of the solvated Li(+), Na(+), K(+), and I(-), performed at several values of the temperature, discloses an ample and interesting phenomenology, described in an internally consistent way. Such model will be useful to assess the effect of intermolecular interactions on the dynamics of acetonitrile processes occurring in various environments of applied relevance, with emphasis on the dye-sensitized solar cell framework.

  19. How do small water clusters bind an excess electron?

    PubMed

    Hammer, Nathan I; Shin, Joong-Won; Headrick, Jeffrey M; Diken, Eric G; Roscioli, Joseph R; Weddle, Gary H; Johnson, Mark A

    2004-10-22

    The arrangement of water molecules around a hydrated electron has eluded explanation for more than 40 years. Here we report sharp vibrational bands for small gas-phase water cluster anions, (H2O)(4-6)- and (D2O)(4-6)-. Analysis of these bands reveals a detailed picture of the diffuse electron-binding site. The electron is closely associated with a single water molecule attached to the supporting network through a double H-bond acceptor motif. The local OH stretching bands of this molecule are dramatically distorted in the pentamer and smaller clusters because the excited vibrational levels are strongly coupled to the electron continuum. The vibration-to-electronic energy transfer rates, as revealed by line shape analysis, are mode-specific and remarkably fast, with the symmetric stretching mode surviving for less than 10 vibrational periods [50 fs in (H2O)4-].

  20. Phase transformation during silica cluster impact on crystal silicon substrate studied by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Chen, Ruling; Luo, Jianbin; Guo, Dan; Lu, Xinchun

    2008-07-01

    The process of a silica cluster impact on a crystal silicon substrate is studied by molecular dynamics simulation. At the impact loading stage, crystal silicon of the impact zone transforms to a locally ordered molten with increasing the local temperature and pressure of the impact zone. And then the transient molten forms amorphous silicon directly as the local temperature and pressure decrease at the impact unloading stage. Moreover, the phase behavior between the locally ordered molten and amorphous silicon exhibits the reversible structural transition. The transient molten contains not only lots of four-fold atom but also many three- and five-fold atoms. And the five-fold atom is similar to the mixture structure of semi-Si-II and semi-bct5-Si. The structure transformation between five- and four-fold atoms is affected by both pressure and temperature. The structure transformation between three- and four-fold atoms is affected mostly by temperature. The direct structure transformation between five- and three-fold atoms is not observed. Finally, these five- and three-fold atoms are also different from the usual five- and three-fold deficient atoms of amorphous silicon. In addition, according to the change of coordination number of atoms the impact process is divided into six stages: elastic, plastic, hysteresis, phase regressive, adhesion and cooling stages.

  1. Unbiased structural search of small copper clusters within DFT

    NASA Astrophysics Data System (ADS)

    Cogollo-Olivo, Beatriz H.; Seriani, Nicola; Montoya, Javier A.

    2015-11-01

    The atomic structure of small Cu clusters with 3-6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape.

  2. 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.

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

    SciTech Connect

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

    2016-01-21

    We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H{sub 2}O){sub 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 G{sub 0}W{sub 0}@PBE or G{sub 0}W{sub 0}@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 G{sub 0}W{sub 0} 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 G{sub 0}W{sub 0} 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.

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

    PubMed

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

    2016-01-21

    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.

  5. 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.

  6. 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.

  7. 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

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

    PubMed

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

    2015-11-03

    The structural and electronic properties for the global minimum structures of medium-sized neutral, anionic and cationic Sin(μ) (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.

  9. {Ni4O4} Cluster Complex to Enhance the Reductive Photocurrent Response on Silicon Nanowire Photocathodes

    PubMed Central

    Mange, Yatin J.; Chandrasekaran, Soundarrajan; Hollingsworth, Nathan; Voelcker, Nicolas H.; Parkin, Ivan P.; Nann, Thomas; Macdonald, Thomas J.

    2017-01-01

    Metal organic {Ni4O4} clusters, known oxidation catalysts, have been shown to provide a valuable route in increasing the photocurrent response on silicon nanowire (SiNW) photocathodes. {Ni4O4} clusters have been paired with SiNWs to form a new photocathode composite for water splitting. Under AM1.5 conditions, the combination of {Ni4O4} clusters with SiNWs gave a current density of −16 mA/cm2, which corresponds to an increase in current density of 60% when compared to bare SiNWs. The composite electrode was fully characterised and shown to be an efficient and stable photocathode for water splitting. PMID:28336866

  10. Structural, Electronic, and Mechanical Properties of Chains of Silicon Clusters with Trigonal Bipiramidal Structures

    NASA Astrophysics Data System (ADS)

    Tchernatinsky, Alex; Jayanthi, C. S.; Wu, S. Y.

    2002-03-01

    We report here our investigation of structural, electronic, and mechanical properties of non-trivial silicon chains. These chains are built from elementary blocks of clusters of 5 and 8 silicon atoms, arranged into trigonal bipiramidal structures and periodically continued along the axial direction. The initial configurations are constructed such that there are no dangling bonds associated with any atom along the chains. The stable configurations of the chains are determined by molecular dynamics simulations based on the first-principles method of Sankey and Niklewski [1] using the self-consistency scheme given in Ref. [2]. Mechanical and electronic properties of the resulting stable chains will be presented. 1. O.F.Sankey, and D.J.Niklewski, Phys. Rev. B 40 3979(1989). 2. P.Ordejon, E.Artacho, and J.M.Soler, Phys.Rev. B 53,10441 (1996).

  11. 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

  12. 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.

  13. Characterizing the Small Scale Structure in Clusters of Galaxies

    NASA Technical Reports Server (NTRS)

    Forman, William R.

    2001-01-01

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

  14. 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.

  15. Molecular dynamics simulation studies of gold nano-cluster on silicon (001) surface

    NASA Astrophysics Data System (ADS)

    Sarangi, S. S.; Satyam, P. V.; Nayak, S. K.; Mahanti, S. D.

    2017-02-01

    Classical molecular dynamics simulations with modified embedded atom method model has been carried out to understand the interfacial behavior of a gold(Au) nano-cluster on a silicon(Si) surface. For illustration, a gold nano-cluster (NC) consisting of 108 atoms has been chosen on the Si (001) surface. We have investigated on the process of melting of this NC, the temperature dependent intermixing of Au and Si, and the diffusion of Au atoms into the Si substrate. It has been observed that the NC becomes semi-spherical around the room temperature and the melting process started around 450 K. In order to examine the substrate effect on the melting point temperature of the gold NC, a similar NC has been studied in vacuum. The melting point temperature of this free NC is found to be around 480 K. The observed suppression of melting temperature (by 30 K) for the supported NC can be understood in terms of substrate induced change in morphology. We observe inter-diffusion between gold and silicon atoms for temperatures greater than 650 K.

  16. 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.

  17. Observation of small metal clusters on graphite surface with scanning tunneling microscopy

    NASA Astrophysics Data System (ADS)

    Shen, Jian; Zhu, Changxin; Ma, Zili; Pang, Shijin; Xue, Zengquan

    The motivation for studying the dynamic behavior and morphology of small metal clusters on solid single crystal surface is the desire to understand the physical mechanisms evolving in the initial stages of thin-film growth. In the experiments we have used a scanning tunneling microscope to study the static morphology of small Pt and Ni clusters supported on clean graphite surfaces, as well as the dynamic behaviors of small Pt clusters in an ultrahigh vacuum chamber. The metal deposition was fulfilled by controllable evaporation from ultra-pure superfine metal wires at room temperature in UHV. The STM images of small Pt and Ni clusters on graphite substrates with atomic resolution, as well as a series of STM images reveal some transformation processes of small metal clusters on the solid crystal surfaces, which provide us a better understanding on the procedure of atomic diffusion of metal clusters. All the STM images have been performed at room temperature.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. 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.

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

    NASA Astrophysics Data System (ADS)

    Borisova, Svetlana D.; Rusina, Galina G.

    2015-10-01

    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 Co4 cluster on the surface the high frequency modes remain strongly localized and mixed with the nearest neighbor atoms vibrations.

  4. 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.

  5. Reactivity of small transition-metal clusters with CO

    NASA Astrophysics Data System (ADS)

    Andersson, Mats T.; Gronbeck, H.; Holmgren, L.; Rosen, Arne

    1995-09-01

    The size-dependent reactivity of several transition-metal clusters: Con, Nbn, Rhn, and Wn with CO has been investigated in a cluster beam experiment. The reactions occur at single-collision-like conditions and the results are evaluated in terms of the reaction probability (S) in a collision. For all the four metals, clusters with more than 10 - 15 atoms show a high reaction probability, S >= 0.4, rather independent of size. For smaller Nbn and Wn, the reaction probability is lower, and for Nbn, large variations in the CO reactivity are observed in the n equals 8 - 13 range with a distinct minimum at Nb10. Using an LCAO approach within the local spin density approximation (LSDA) the adsorption of molecular CO on Nbn has also been investigated theoretically. The geometries of the bare clusters were optimized and two different sites for CO were investigated. The discussion is based on a detailed analysis of Nb4. The calculations show that compact structures with high coordination numbers are the most stable ones for the bare Nb clusters and hollow sites, also maximizing the coordination, are preferred for CO adsorption. The calculations indicate that a high CO-Nbn bond strength is obtained for clusters with a high density of states close to the Fermi level and for which the HOMO level has a symmetry that allows for an efficient back-donation of electrons to the 2(pi) *-orbital of CO. A particularly low chemisorption energy was calculated for the Nb10 cluster.

  6. 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.

  7. 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.

  8. 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.

  9. Plastic-syringe induced silicone contamination in organic photovoltaic fabrication: implications for small-volume additives.

    PubMed

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

    2012-06-27

    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.

  10. Evaluation of cluster recovery for small area relative risk models.

    PubMed

    Rotejanaprasert, Chawarat

    2014-12-01

    The analysis of disease risk is often considered via relative risk. The comparison of relative risk estimation methods with "true risk" scenarios has been considered on various occasions. However, there has been little examination of how well competing methods perform when the focus is clustering of risk. In this paper, a simulated evaluation of a range of potential spatial risk models and a range of measures that can be used for (a) cluster goodness of fit, (b) cluster diagnostics are considered. Results suggest that exceedence probability is a poor measure of hot spot clustering because of model dependence, whereas residual-based methods are less model dependent and perform better. Local deviance information criteria measures perform well, but conditional predictive ordinate measures yield a high false positive rate.

  11. United we stand: big roles for small RNA gene clusters.

    PubMed

    Felden, Brice; Paillard, Luc

    2017-02-01

    Prokaryotes and eukaryotes evolved relatively similar RNA-based molecular mechanisms to fight potentially deleterious nucleic acids coming from phages, transposons, or viruses. Short RNAs guide effector complexes toward their targets to be silenced or eliminated. These short immunity RNAs are transcribed from clustered loci. Unexpectedly and strikingly, bacterial and eukaryotic immunity RNA clusters share substantial functional and mechanistic resemblances in fighting nucleic acid intruders.

  12. Dynamics and structural changes of small water clusters on ionization.

    PubMed

    Lee, Han Myoung; Kim, Kwang S

    2013-07-05

    Despite utmost importance in understanding water ionization process, reliable theoretical results of structural changes and molecular dynamics (MD) of water clusters on ionization have hardly been reported yet. Here, we investigate the water cations [(H2O)(n = 2-6)(+)] with density functional theory (DFT), Möller-Plesset second-order perturbation theory (MP2), and coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. The complete basis set limits of interaction energies at the CCSD(T) level are reported, and the geometrical structures, electronic properties, and infrared spectra are investigated. The characteristics of structures and spectra of the water cluster cations reflect the formation of the hydronium cation moiety (H3O(+)) and the hydroxyl radical. Although most density functionals fail to predict reasonable energetics of the water cations, some functionals are found to be reliable, in reasonable agreement with high-level ab initio results. To understand the ionization process of water clusters, DFT- and MP2-based Born-Oppenheimer MD (BOMD) simulations are performed on ionization. On ionization, the water clusters tend to have an Eigen-like form with the hydronium cation instead of a Zundel-like form, based on reliable BOMD simulations. For the vertically ionized water hexamer, the relatively stable (H2O)5(+) (5sL4A) cluster tends to form with a detached water molecule (H2O).

  13. 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.

  14. Small Al clusters on the Cu(111) surface: Atomic relaxation and vibrational properties

    NASA Astrophysics Data System (ADS)

    Rusina, G. G.; Borisova, S. D.; Chulkov, E. V.

    2010-11-01

    The relaxation and vibrational properties of both Al clusters and the (111) surface of a copper sub-strate were studied using the interatomic interaction potentials obtained in a tight-binding approximation. The presence of small aluminum clusters led to modification of the vibrational states of the substrate, a shift of the Rayleigh mode, and excitation of new Z-polarized modes. Hybridized modes localized on the cluster adatoms and the neighboring atoms of the substrate were found in the phonon spectrum. The localized dipole-active modes of the cluster and their strong hybridization with vibrations of the substrate points to desorption stability of the tri- and heptaatomic clusters.

  15. Optical response of small closed-shell sodium clusters.

    PubMed

    Pal, George; Lefkidis, Georgios; Schneider, Hans Christian; Hübner, Wolfgang

    2010-10-21

    Absorption spectra of closed-shell Na(2), Na(3) (+), Na(4), Na(5) (+), Na(6), Na(7) (+), and Na(8) clusters are calculated using a complex Bethe-Salpeter equation derived using a conserving linear response method. In the framework of a quasiparticle approach, we determine electron-hole correlations in the presence of an external field. The calculated results are in excellent agreement with experimental spectra, and some possible cluster geometries that occur in experiments are analyzed. The position and the broadening of the resonances in the spectra arise from a consistent treatment of the scattering and dephasing contributions in the linear response calculation. Comparison between the experimental and the theoretical results yields information about the cluster geometry, which is not accessible experimentally.

  16. Formation and evolution of oxygen-vacancy clusters in lead and tin doped silicon

    NASA Astrophysics Data System (ADS)

    Londos, C. A.; Aliprantis, D.; Sgourou, E. N.; Chroneos, A.; Pochet, P.

    2012-06-01

    Infrared spectroscopy (IR) measurements were used to investigate the effect of lead (Pb), tin (Sn), and (Pb, Sn) codoping on electron radiation-induced defects in silicon (Si). The study was mainly focused on oxygen-vacancy (VOn) clusters and in particular their formation and evolution upon annealing. It was determined that Pb causes a larger reduction in the production of the VO defect than Sn. In (Pb, Sn) co-doped Si isochronal anneals revealed that the evolution of VO increases substantially at ˜170 °C. This is attributed to the release of V from the SnV pair. Interestingly, in the corresponding evolution curves of VO in the Sn- and the Pb-doped samples, this inverse annealing stage is also present for the former while it is not present for the latter. This is attributed to the formation of PbV pairs that do not dissociate below 280 °C. The partial capture of V by Sn in co-doped samples is rationalized through the higher compressive local strain around Pb atoms that leads to a retardation of vacancy diffusion. The conversion of VO to the VO2 defect is substantially reduced in the Pb-doped sample. The evolution curves of VO and VO2 clusters in the isovalent doped Si samples hint the production of VO2 from other mechanisms (i.e., besides VO + Oi → VO2). For larger VOn clusters (n = 3,4), the signals are very weak in the Pb-doped sample, whereas for n ≥ 5, they are not present in the spectra. Conversely, bands related with the VO5 and VOnCs defects are present in the spectra of the Sn-doped and (Pb, Sn) codoped Si.

  17. 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

  18. 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 -.

  19. Track finding in silicon trackers with a small number of layers

    NASA Astrophysics Data System (ADS)

    Frühwirth, Rudolf; Glattauer, Robin; Lettenbichler, Jakob; Mitaroff, Winfried; Nadler, Moritz

    2013-12-01

    We present software based on novel techniques, aiming at track finding in silicon trackers with a small number of layers. The core algorithm is a cellular automaton, followed by a Kalman filter and a Hopfield neural network. The first of two test cases is the forward tracking detector (FTD) of the International Large Detector (ILD) at a future linear collider, which covers the forward and backward regions between beam tube and a TPC. It consists of seven disk-shaped silicon detectors (pixels and strips) on either side. Results presented on simulated events without and with background show that our method performs better than a previous one in terms of efficiency, ghost rate and processing speed. The second test case is the silicon vertex detector (SVD) of the Belle II experiment at the B factory at KEK, which is a new device located between a vertex pixel detector and a central drift chamber. It consists of only four cylindrical layers of silicon strip sensors. The focus of this study is on the reconstruction of tracks with very low momentum that miss the surrounding drift chamber. We present results from simulated data, including ghost hits and hits from the machine background.

  20. Relaxation dynamics in small clusters: A modified Monte Carlo approach

    SciTech Connect

    Pal, Barnana

    2008-02-01

    Relaxation dynamics in two-dimensional atomic clusters consisting of mono-atomic particles interacting through Lennard-Jones (L-J) potential has been investigated using Monte Carlo simulation. A modification of the conventional Metropolis algorithm is proposed to introduce realistic thermal motion of the particles moving in the interacting L-J potential field. The proposed algorithm leads to a quick equilibration from the nonequilibrium cluster configuration in a certain temperature regime, where the relaxation time ({tau}), measured in terms of Monte Carlo Steps (MCS) per particle, vary inversely with the square root of system temperature ({radical}T) and pressure (P); {tau} {proportional_to} (P{radical}T){sup -1}. From this a realistic correlation between MCS and time has been predicted.

  1. Formation of structure in small lead clusters under thermal effect

    NASA Astrophysics Data System (ADS)

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

    2016-12-01

    The thermal effect on lead clusters with radii up to 5.5 nm has been investigated by the molecular dynamics method using a modified tight-binding potential TB-SMA. The melting of Pb nanoparticles of these sizes is strictly homogeneous, without the formation of a surface liquidlike layer. The primary fcc phase in the particles is retained upon heating in the overwhelming majority of model experiments. An analysis of the structure formation during crystallization has shown that structures with pentagonal symmetry are preferred for lead clusters in this case. It is noted that an increase in the nanoparticle size leads to the dominance of the dodecahedral structure over the icosahedral one.

  2. Performance evaluation of a very high resolution small animal PET imager using silicon scatter detectors

    NASA Astrophysics Data System (ADS)

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

    2007-05-01

    A very high resolution positron emission tomography (PET) scanner for small animal imaging based on the idea of inserting a ring of high-granularity solid-state detectors into a conventional PET scanner is under investigation. A particularly interesting configuration of this concept, which takes the form of a degenerate Compton camera, is shown capable of providing sub-millimeter resolution with good sensitivity. We present a Compton PET system and estimate its performance using a proof-of-concept prototype. A prototype single-slice imaging instrument was constructed with two silicon detectors 1 mm thick, each having 512 1.4 mm × 1.4 mm pads arranged in a 32 × 16 array. The silicon detectors were located edgewise on opposite sides and flanked by two non-position sensitive BGO detectors. The scanner performance was measured for its sensitivity, energy, timing, spatial resolution and resolution uniformity. Using the experimental scanner, energy resolution for the silicon detectors is 1%. However, system energy resolution is dominated by the 23% FWHM BGO resolution. Timing resolution for silicon is 82.1 ns FWHM due to time-walk in trigger devices. Using the scattered photons, time resolution between the BGO detectors is 19.4 ns FWHM. Image resolution of 980 µm FWHM at the center of the field-of-view (FOV) is obtained from a 1D profile of a 0.254 mm diameter 18F line source image reconstructed using the conventional 2D filtered back-projection (FBP). The 0.4 mm gap between two line sources is resolved in the image reconstructed with both FBP and the maximum likelihood expectation maximization (ML-EM) algorithm. The experimental instrument demonstrates sub-millimeter resolution. A prototype having sensitivity high enough for initial small animal images can be used for in vivo studies of small animal models of metabolism, molecular mechanism and the development of new radiotracers.

  3. Electronic structure transformation in small bare Au clusters as seen by x-ray photoelectron spectroscopy

    NASA Astrophysics Data System (ADS)

    Andersson, T.; Zhang, C.; Björneholm, O.; Mikkelä, M.-H.; Jänkälä, K.; Anin, D.; Urpelainen, S.; Huttula, M.; Tchaplyguine, M.

    2017-01-01

    Free bare gold clusters in the size range from few tens to few hundred atoms (≤1 nm dimensions) have been produced in a beam, and the size-dependent development of their full valence band including the 5d and 6s parts has been mapped ‘on the fly’ by synchrotron-based photoelectron spectroscopy. The Au 4f core level has been also probed, and the cluster-specific Au 4f ionization energies have been used to estimate the cluster size. The recorded in the present work valence spectra of the small clusters are compared with the spectra of the large clusters ( N ∼ 103) created by us using a magnetron-based gas aggregation source. The comparison shows a substantially narrower 5d valence band and the decrease in its splitting for gold clusters in the size range of few hundred atoms and below. Our DFT calculations involving the pseudopotential method show that the 5d band width of the ground state increases with the cluster size and by the size N = 20 becomes comparable with the experimental width of the valence photoelectron spectrum. Similar to the earlier observations on supported clusters we interpret our experimental and theoretical results as due to the undercoordination of a large fraction of atoms in the clusters with N ∼ 102 and below. The consequences of such electronic structure of small gold clusters are discussed in connection with their specific physical and chemical properties related to nanoplasmonics and nanocatalysis.

  4. 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.

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

    SciTech Connect

    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 carbon (Do-Do model).

  6. 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.

  7. Small copper clusters studied by x-ray absorption near-edge structure

    NASA Astrophysics Data System (ADS)

    Oyanagi, H.; Sun, Z. H.; Jiang, Y.; Uehara, M.; Nakamura, H.; Yamashita, K.; Orimoto, Y.; Zhang, L.; Lee, C.; Fukano, A.; Maeda, H.

    2012-04-01

    The local structure of copper nanoparticles grown in organic solution by reducing Cu(II) hexafluoroacetylacetonate [Cu(hfac)2] was studied as-grown by the Cu K-edge x-ray absorption near-edge structure (XANES). Comparison of the experimental XANES spectra with reference materials indicated small copper clusters are formed by ligand-exchange with oleylamine and subsequent reducing by diphenylsilane. The multiple-scattering (MS) calculation for various model clusters consisting of 13-135 atoms suggests that small (13-19 atom) Cu clusters are stabilized without a large deformation.

  8. 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.

  9. Vibrational properties of small cobalt clusters on the Cu(111) surface

    NASA Astrophysics Data System (ADS)

    Borisova, S. D.; Rusina, G. G.; Eremeev, S. V.; Chulkov, E. V.

    2009-06-01

    Vibrational properties of small cobalt clusters (dimer and trimer) adsorbed on the Cu(111) surface are studied using interatomic interaction potentials obtained in a tight-binding approximation. The complete (lateral and vertical) relaxation of the surface, the local phonon density of states, and the polarization of vibration modes of clusters and atoms of the substrate are discussed. It is shown that the adsorption of small cobalt clusters leads to a local modification of the vibrational properties of the substrate surface and to excitation of new vibration modes localized on both the cluster adatoms and substrate surface atoms. An increase in the cluster size causes a decrease in the intensity of peaks of the local density of states and their broadening and also a shift in the frequencies of the peaks.

  10. Trapping and diffusion kinetic of hydrogen in carbon-cluster ion-implantation projected range in Czochralski silicon wafers

    NASA Astrophysics Data System (ADS)

    Okuyama, Ryosuke; Masada, Ayumi; Kadono, Takeshi; Hirose, Ryo; Koga, Yoshihiro; Okuda, Hidehiko; Kurita, Kazunari

    2017-02-01

    We investigated the diffusion behavior of hydrogen in a silicon wafer made by a carbon-cluster ion-implantation technique after heat treatment and silicon epitaxial growth. A hydrogen peak was observed after high-temperature heat treatment (>1000 °C) and silicon epitaxial growth by secondary ion mass spectrometry analysis. We also confirmed that the hydrogen peak concentration decreased after epitaxial growth upon additional heat treatment. Such a hydrogen diffusion behavior has not been reported. Thus, we derived the activation energy from the projected range of a carbon cluster, assuming only a dissociation reaction, and obtained an activation energy of 0.76 ± 0.04 eV. This value is extremely close to that for the diffusion of hydrogen molecules located at the tetrahedral interstitial site and hydrogen molecules dissociated from multivacancies. Therefore, we assume that the hydrogen in the carbon-cluster projected range diffuses in the molecular state, and hydrogen remaining in the projected range forms complexes of carbon, oxygen, and vacancies.

  11. Solvation of clyclopentadienyl and substituted clyclopentadienyl radicals in small clusters. III. Pre-reactive clusters

    NASA Astrophysics Data System (ADS)

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

    1999-03-01

    The hydrogen abstraction reaction between cyclopentadienyl radicals [Xcpd, X=H, CH3(m), F, CN] and substituted methanes (CH4, C2H6, CH3CH2OH, CH3Cl, CH2F2, CHF3, and CH3OH) is studied for the isolated one-to-one van der Waals clusters created in a supersonic expansion. Three different types of fluorescence excitation spectra are characterized for these cluster systems: (1) sharp spectra are observed for some clusters, suggesting no cluster chemistry for either the ground or excited electronic states of Xcpd—CNcpd/CH3Cl, CH2F2, CHF3, CH3OH; (2) broad spectra are observed suggesting initiation of cluster chemistry on the excited state cluster potential energy surface—CNcpd-CH4, Fcpd-CHF2Cl, CHF3; and (3) only a greatly reduced bare radical signal is observed, but no cluster emission can be detected—cpd, mcpd/all substituted methanes, Fcpd-CH2F2, CH3Cl, CH3CH2OH, CH3OH, C2H6, and CNcpd/C2H6, CH3CH2OH. These results, taken together, suggest that the Xcpd radicals undergo an excited electronic state electrophilic hydrogen abstraction reaction with substituted methanes. The radical reactivities are in the order mcpd˜cpd>Fcpd>CNcpd and the substituted methane reactivities are in the order C2H6>C2H5OH>CH4>CH3Cl˜CH3OH>CH2F2>CHF2Cl>CHF3. All Xcpd radicals show intense, sharp spectra with CF4. This indication of an excited state Xcpd radical hydrogen abstraction reaction with substituted methanes is further explored by ab initio quantum chemistry techniques at the (7×7) CASSCF/6-31G (complete active space self-consistent field) and cc-pVDZ levels for cpd-CH4. Calculations confirm the idea that the ground state cluster has a reaction barrier (approximately +170 kJ/mol) and a positive free energy of reaction (˜80 kJ/mol). The excited cpd radical, however, can react with CH4 along a barrierless path to generate substantial hot ground product states (C5H6 and CH3). Experimental data are consistent with an Xcpd-C2H4 addition reaction, as well.

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

    NASA Astrophysics Data System (ADS)

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

    2016-02-01

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

  13. 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

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

    NASA Astrophysics Data System (ADS)

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

    2010-04-01

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

  17. Structural Parameters of Seven Small Magellanic Cloud Intermediate-Age and Old Star Clusters

    NASA Astrophysics Data System (ADS)

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

    2009-11-01

    We present structural parameters for the seven intermediate-age and old star clusters NGC 121, Lindsay 1, Kron 3, NGC 339, NGC 416, Lindsay 38, and NGC 419 in the Small Magellanic Cloud (SMC). We fit King profiles and Elson, Fall, and Freeman profiles to both surface-brightness and star-count data taken with the Advanced Camera for Surveys aboard the Hubble Space Telescope. Clusters older than ~1 Gyr show a spread in cluster core radii that increases with age, while the youngest clusters have relatively compact cores. No evidence for post-core-collapse clusters was found. We find no correlation between core radius and distance from the SMC center, although consistent with other studies of dwarf galaxies, some relatively old and massive clusters have low densities. The oldest SMC star cluster, the only globular NGC121, is the most elliptical object of the studied clusters. No correlation is seen between ellipticity and distance from the SMC center. The structures of these massive intermediate-age (1-8 Gyr) SMC star clusters thus appear to primarily result from internal evolutionary processes. Based on observations made with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS 5-26555. These observations are associated with program GO-10396.

  18. 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.

  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. 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

  1. 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.

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

    NASA Astrophysics Data System (ADS)

    Dias, B.; Coelho, P.; Barbuy, B.; Kerber, L.; Idiart, T.

    2010-09-01

    Context. Analysis of ages and metallicities of star clusters in the Magellanic Clouds provide information for studies on the chemical evolution of the Clouds and other dwarf irregular galaxies. Aims: The aim is to derive ages and metallicities from integrated spectra of 14 star clusters in the Small Magellanic Cloud, including a few intermediate/old age star clusters. Methods: Making use of a full-spectrum fitting technique, we compared the integrated spectra of the sample clusters to three different sets of single stellar population models, using two fitting codes available in the literature. Results: We derive the ages and metallicities of 9 intermediate/old age clusters, some of them previously unstudied, and 5 young clusters. Conclusions: We point out the interest of the newly identified as intermediate/old age clusters HW1, NGC 152, Lindsay 3, Lindsay 11, and Lindsay 113. We also confirm the old ages of NGC 361, NGC 419, Kron 3, and of the very well-known oldest SMC cluster, NGC 121. Appendix A is only available in electronic form at http://www.aanda.org

  3. Big Fish in Small Ponds: Massive Stars in the Low-mass Clusters of M83

    NASA Astrophysics Data System (ADS)

    Andrews, J. E.; Calzetti, D.; Chandar, R.; Elmegreen, B. G.; Kennicutt, R. C.; Kim, Hwihyun; Krumholz, Mark R.; Lee, J. C.; McElwee, Sean; O'Connell, R. W.; Whitmore, B.

    2014-09-01

    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 lap103 M ⊙ 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.

  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. 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.

  6. 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.

  7. Theoretical study of successive hydrogenations of small platinum clusters: structure and energetics

    SciTech Connect

    Minot, C.; Bigot, B.; Hariti, A.

    1986-01-22

    The successive hydrogenations, up to saturation, of the most stable small platinum clusters Pt/sub n/ (n = 2-13) are studied by the extended Huckel method with (EHT-SO) and without (EHT) spin-orbit coupling. For each hydrogenation step, a large number of possible structures has been calculated in order to determine the stereochemistry of the best stepwise hydrogenated compounds. The results indicate that the energies of the first successive steps of dihydrogen adsorptions on the small clusters decrease stepwise with the hydrogenation rate, except for a few steps which are discussed. In these conditions, if the hydrogenation reactions are either under thermodynamic control or under kinetic control with activation energies related to the reaction enthalpies, all the clusters of a given size will absorb a first H/sub 2/ molecule before one of them can adsorb a second molecule. Another remarkable point is that the energy of first absorption varies with the cluster size. It shows a peak for Pt/sub 3/ and Pt/sub 4/ that makes the Pt/sub 3/ and Pt/sub 4/ species the most likely clusters to be hydrogenated first in a collection of clusters of different size. 19 references, 9 figures, 5 tables.

  8. Small clusters of II-VI materials: ZniSi, i=1-9

    NASA Astrophysics Data System (ADS)

    Matxain, Jon M.; Fowler, Joseph E.; Ugalde, Jesus M.

    2000-05-01

    The improvements in the characterization of II-VI compound-based solar cells and the recent experimental characterization of small clusters and nanoparticles make the study of small II-VI clusters very interesting. In this work, the ground states of small ZniSi clusters are studied, i=1-9. Ringlike structures have been found to be the global minima in the case of the smaller studied clusters, i.e., i=1-5, and three-dimensional spheroid structures for larger ones, i=6-9. This is due to the stability of obtuse S-Zn-S angles in the first case, and to the stability gained from higher coordination in the second case. The three-dimensional structures may be envisioned as being built from Zn2S2 and Zn3S3 rings, the last ring being the building block of the zinc-sulfide crystal structures, both zinc blende and wurtzite. As cluster size increases, the geometry of the Zn3S3 rings is closer to the one of bulk. Moreover, this structural tendency produces trends to bulklike properties in other properties such as cohesive energy and atomic charges.

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

    DOE PAGES

    Bahadur, Jitendra; Contescu, Cristian I.; Rai, Durgesh K.; ...

    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

  10. Observation of small cluster formation in concentrated monoclonal antibody solutions and its implications to solution viscosity.

    PubMed

    Yearley, Eric J; Godfrin, Paul D; Perevozchikova, Tatiana; Zhang, Hailiang; Falus, Peter; Porcar, Lionel; Nagao, Michihiro; Curtis, Joseph E; Gawande, Pradad; Taing, Rosalynn; Zarraga, Isidro E; Wagner, Norman J; Liu, Yun

    2014-04-15

    Monoclonal antibodies (mAbs) are a major class of biopharmaceuticals. It is hypothesized that some concentrated mAb solutions exhibit formation of a solution phase consisting of reversibly self-associated aggregates (or reversible clusters), which is speculated to be responsible for their distinct solution properties. Here, we report direct observation of reversible clusters in concentrated solutions of mAbs using neutron spin echo. Specifically, a stable mAb solution is studied across a transition from dispersed monomers in dilute solution to clustered states at more concentrated conditions, where clusters of a preferred size are observed. Once mAb clusters have formed, their size, in contrast to that observed in typical globular protein solutions, is observed to remain nearly constant over a wide range of concentrations. Our results not only conclusively establish a clear relationship between the undesirable high viscosity of some mAb solutions and the formation of reversible clusters with extended open structures, but also directly observe self-assembled mAb protein clusters of preferred small finite size similar to that in micelle formation that dominate the properties of concentrated mAb solutions.

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

    NASA Astrophysics Data System (ADS)

    Piatti, Andrés E.

    2016-12-01

    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, multiband photometric data sets were used to trace the cluster stellar density radial profiles and to build colour-magnitude diagrams and colour-colour 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 (˜80-380 M⊙), with higher concentration parameter values (c ˜ 0.75-1.15) and dynamically evolved ones.

  12. First principles investigations of small bimetallic PdGa clusters as catalysts for hydrogen dissociation

    NASA Astrophysics Data System (ADS)

    Kaul, Indu; Ghosh, Prasenjit

    2017-04-01

    Using first principles density functional theory based calculations, we have studied hydrogen dissociation on sub nanometer bimetallic clusters formed from d-block (Pd) and p-block (Ga) elements in gas phase to explore the feasibility of using them as cheap catalysts for hydrogen dissociation. Our calculations show that the dimers, trimers and tetramers of these clusters are thermodynamically more stable than the pure ones for all Ga concentrations. For a given cluster size, we find that the clusters containing equal amount of Pd and Ga are the most stable ones. In contrast to bulk PdGa, the contribution of Pd-d states to the highest occupied molecular orbitals of the bimetallic clusters are either very small or absent. Study of adsorption of hydrogen molecule on these clusters show that hydrogen binds in an activated form only on the Pd rich clusters. From the calculations of hydrogen dissociation barriers on tetramers of pure Pd, 25% Ga (Pd3Ga) and 50% Ga (Pd2Ga2) we find that Pd3Ga is the most efficient catalyst for hydrogen dissociation with barriers even lower than that on the PdGa surfaces.

  13. Stability and Spectra of Small 3He-4He Clusters

    NASA Astrophysics Data System (ADS)

    Navarro, J.; Fantoni, S.; Guardiola, R.; Zuker, A.

    Diffusion Monte Carlo calculations have been systematically performed to analyze the stability of small mixed 3He-4He clusters, as well as their excitation spectra. The picture that emerges is that of systems with strong shell effects whose binding and excitation energies are essentially determined by the monopole properties of an effective Hamiltonian.

  14. Small Impact Crater Clusters in High Resolution HiRISE Images

    NASA Astrophysics Data System (ADS)

    Ivanov, B. A.; Melosh, H. J.; McEwen, A. S.; HiRISE Team

    2008-03-01

    The HiRISE image scale of 0.25-0.32 meters per pixel allows us for the first time to resolve details of small primary crater fields on Mars. The cluster dispersion is used to estimate strength and density of meteoroids.

  15. 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

  16. 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.

    PubMed

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

    2011-07-28

    A global theoretical study of the (hyper)polarizabilities of alkali doped Si(10) is presented and discussed. First, a detailed picture about the low lying isomers of Si(10)Li, Si(10)Na, Si(10)K, Si(10)Li(2), Si(10)Na(2), and Si(10)K(2) 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 Si(10)Li, Si(10)Na, Si(10)K, 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 Si(10). 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 Si(10) and Si(11), 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

  17. 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.

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

    PubMed

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

    2006-03-07

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

  19. 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.

  20. 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.

  1. 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.

  2. 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.

  3. The dimeric nature of bonding in gallium: from small clusters to the α-gallium phase.

    PubMed

    Tonner, Ralf; Gaston, Nicola

    2014-11-28

    We consider the structural similarity of small gallium clusters to the bulk structure of α-gallium, which has been previously described as a molecular metal, via density functional theory-based computations. Previous calculations have shown that the tetramer, the hexamer, and the octamer of gallium are all structurally similar to the α-phase. We perform an analysis of the bonding in these clusters in terms of the molecular orbitals and atoms in molecules description in order to assess whether we can see similarities at these sizes to the bonding pattern, which is ascribed to the co-existence of covalent and metallic bonding in the bulk. The singlet Ga4 and Ga8 clusters can be constructed in a singlet ground state from the Ga-dimers in the first excited triplet state of the Ga2-molecule, the (3)Σg(-) state. Molecular orbital (MO) analysis confirms that the dimer is an essential building block of these small clusters. Comparison of the AIM characteristics of the bonds within the clusters to the bonds in the bulk α-phase supports the identification of the covalent bond in the bulk as related to the (3)Σg(-) state of the dimer.

  4. Ionization thresholds of small carbon clusters: tunable VUV experiments and theory.

    PubMed

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

    2007-08-22

    Small carbon clusters (Cn, n = 2-15) are produced in a molecular beam by pulsed laser vaporization and studied with vacuum ultraviolet (VUV) photoionization mass spectrometry. The required VUV radiation in the 8-12 eV range is provided by the Advanced Light Source (ALS) at the Lawrence Berkeley National Laboratory. Mass spectra at various ionization energies reveal the qualitative relative abundances of the neutral carbon clusters produced. By far the most abundant species is C3. Using the tunability of the ALS, ionization threshold spectra are recorded for the clusters up to 15 atoms in size. The ionization thresholds are compared to those measured previously with charge-transfer bracketing methods. To interpret the ionization thresholds for different cluster sizes, new ab initio calculations are carried out on the clusters for n = 4-10. Geometric structures are optimized at the CCSD(T) level with cc-pVTZ (or cc-pVDZ) basis sets, and focal point extrapolations are applied to both neutral and cation species to determine adiabatic and vertical ionization potentials. The comparison of computed and measured ionization potentials makes it possible to investigate the isomeric structures of the neutral clusters produced in this experiment. The measurements are inconclusive for the n = 4-6 species because of unquenched excited electronic states. However, the data provide evidence for the prominence of linear structures for the n = 7, 9, 11, 13 species and the presence of cyclic C10.

  5. 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.

  6. 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.

  7. Self-Assembly of Silver Metal Clusters of Small Atomicity on Cyclic Peptide Nanotubes.

    PubMed

    Cuerva, Miguel; García-Fandiño, Rebeca; Vázquez-Vázquez, Carlos; López-Quintela, M Arturo; Montenegro, Javier; Granja, Juan R

    2015-11-24

    Subnanometric noble metal clusters, composed by only a few atoms, behave like molecular entities and display magnetic, luminescent and catalytic activities. However, noncovalent interactions of molecular metal clusters, lacking of any ligand or surfactant, have not been seen at work. Theoretically attractive and experimentally discernible, van der Waals forces and noncovalent interactions at the metal/organic interfaces will be crucial to understand and develop the next generation of hybrid nanomaterials. Here, we present experimental and theoretical evidence of noncovalent interactions between subnanometric metal (0) silver clusters and aromatic rings and their application in the preparation of 1D self-assembled hybrid architectures with ditopic peptide nanotubes. Atomic force microscopy, fluorescence experiments, circular dichroism and computational simulations verified the occurrence of these interactions in the clean and mild formation of a novel peptide nanotube and metal cluster hybrid material. The findings reported here confirmed the sensitivity of silver metal clusters of small atomicity toward noncovalent interactions, a concept that could find multiple applications in nanotechnology. We conclude that induced supramolecular forces are optimal candidates for the precise spatial positioning and properties modulation of molecular metal clusters. The reported results herein outline and generalize the possibilities that noncovalent interactions will have in this emerging field.

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

    SciTech Connect

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

    2016-09-09

    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.

  9. Age Determination of Six Intermediate-Age Small Magellanic Cloud Star Clusters with HST/ACS

    NASA Astrophysics Data System (ADS)

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

    2008-10-01

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

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

    SciTech Connect

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

    2007-05-15

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

  11. Ultra-small photoluminescent silicon-carbide nanocrystals by atmospheric-pressure plasmas.

    PubMed

    Askari, Sadegh; Ul Haq, Atta; Macias-Montero, Manuel; Levchenko, Igor; Yu, Fengjiao; Zhou, Wuzong; Ostrikov, Kostya Ken; Maguire, Paul; Svrcek, Vladimir; Mariotti, Davide

    2016-10-06

    Highly size-controllable synthesis of free-standing perfectly crystalline silicon carbide nanocrystals has been achieved for the first time through a plasma-based bottom-up process. This low-cost, scalable, ligand-free atmospheric pressure technique allows fabrication of ultra-small (down to 1.5 nm) nanocrystals with very low level of surface contamination, leading to fundamental insights into optical properties of the nanocrystals. This is also confirmed by their exceptional photoluminescence emission yield enhanced by more than 5 times by reducing the nanocrystals sizes in the range of 1-5 nm, which is attributed to quantum confinement in ultra-small nanocrystals. This method is potentially scalable and readily extendable to a wide range of other classes of materials. Moreover, this ligand-free process can produce colloidal nanocrystals by direct deposition into liquid, onto biological materials or onto the substrate of choice to form nanocrystal films. Our simple but efficient approach based on non-equilibrium plasma environment is a response to the need of most efficient bottom-up processes in nanosynthesis and nanotechnology.

  12. 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.

  13. 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.

  14. 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.

  15. Electron Impact Ionization and Fragmentation Dynamics of Small Atomic and Molecular Clusters

    NASA Astrophysics Data System (ADS)

    Dorn, Alexander

    2016-09-01

    New ionization and fragmentation reactions emerge if target atoms or molecules are embedded in an environment as it is the case in small clusters or in the condensed phase. These can be intermolecular energy and charge transfer processes or a completely modified fragmentation behavior of the molecular ions. Here we study low energy electron impact induced ionization with a multi-electron and ion imaging spectrometer (reaction microscope) and a supersonic gas jet target which can produce small clusters of various target species. Interatomic reactions are studied for the model system of weakly bound Ar2 dimers. Here, the coincident detection of three electrons and two ions gives detailed insight in interatomic Coulombic decay and radiative charge transfer processes. Such processes were also found in bio-relevant systems like water clusters. We studied pure and water-mixed clusters of tetrahydrofuran (C4H8O, THF) which is the simplest analog of deoxyribose in the DNA backbone. One observation is that ionization of the outermost valence orbital for the monomer leads to stable THF ions. In contrast if THF is bound to another THF or a water molecule the molecular ring breaks. In addition we identify intermolecular Coulombic decay induced by energy transfer from a water molecule ionized in the inner valence shell to the neighboring THF molecule.

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

    SciTech Connect

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

    2009-01-01

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

  17. Density functional study of the interaction of carbon monoxide with small neutral and charged silver clusters.

    PubMed

    Zhou, Jia; Li, Zhen-Hua; Wang, Wen-Ning; Fan, Kang-Nian

    2006-06-08

    CO adsorption on small neutral, anionic, and cationic silver clusters Ag(n) (n = 1-7) has been studied with use of the PW91PW91 density functional theory (DFT) method. The adsorption of CO on-top site, among various possible sites, is energetically preferred irrespective of the charge state of the silver cluster. The cationic silver clusters generally have a greater tendency to adsorb CO than the anionic and neutral silver ones, except for n = 3 and 4, and the binding energies reach a local minimum at n = 5. The binding energies on the neutral clusters, instead, reach a local maximum at n = 3, which is about 0.87 eV, probably large enough to be captured in the experiments. Binding of CO to the silver clusters is generally weaker than that to the copper and gold counterparts at the same size and charge state. This is due to the weaker orbital interaction between silver and CO, which is caused by the larger atomic radius of the silver atom. In contrast, Au atoms with a larger nuclear charge but a similar atomic radius to silver owing to the lanthanide contraction are able to have a stronger interaction with CO.

  18. Phonon-induced pure-dephasing of luminescence, multiple exciton generation, and fission in silicon clusters

    NASA Astrophysics Data System (ADS)

    Liu, Jin; Neukirch, Amanda J.; Prezhdo, Oleg V.

    2013-10-01

    The size and temperature dependence of the pure-dephasing processes involved in luminescence, multiple exciton generation (MEG), and multiple exciton fission (MEF) are investigated for Sin clusters (n = 5-10, 15) using ab initio molecular dynamics and optical response function theory. The cluster bandgaps correlate with two types of binding energy, indicating that bandgaps can be used to characterize cluster stability. Ranging from 5 to 100 fs, the dephasing times are found to be longest for MEF and shortest for MEG, with luminescence falling in the middle range. Generally, the dephasing is fast, if the orbitals supporting the pair of states involved in the superpositions differ in energy, atomic localization, and number of nodes. The dephasing accelerates with temperature, because more phonon modes are activated, and lower frequency acoustic modes are able to explore the anhamonic part of the potential energy surface. The temperature dependence is stronger for larger clusters, since they possess a wider range of low-frequency anharmonic modes. Our research indicates that rapid dephasing in Si clusters favors generation of independent charge carriers from single and multiple excitons, making the clusters a promising material for photon energy conversion. The simulations of the dephasing processes reported in this work assist in understanding of the exciton evolution pathways in inorganic semiconductor clusters and other nanoscale materials.

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

    NASA Astrophysics Data System (ADS)

    Chittari, Bheema Lingam; Kumar, Vijay

    2015-09-01

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

  20. 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

  1. 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.

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

    SciTech Connect

    Arnold, C.C.

    1994-08-01

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

  3. Improvement of small-area, amorphous-silicon thin-film photovoltaics on polymer substrate

    SciTech Connect

    Weber, M.F. . Applied Technologies Lab.)

    1990-02-01

    This report describes a contract to produce, using roll-to-roll deposition on polyamide substrate, a small-area amorphous-silicon p-i-n photovoltaic (PV) cell with an energy conversion efficiency of 10% under air mass 1.5 insolation. Three improvements were attempted to achieve this goal: (1) zinc oxide, a transparent conducting oxide, was used as a top contact; the zinc oxide conductivity was improved to 8--9 ohms/square sheet resistance with less than 8% average optical absorption. (2) The red light response was improved with dielectric enhanced metal reflecting electrodes, which increased the short-circuit current density by more than 1 mA/Cm{sup 2}; a three-layer dielectric mirror coating was also designed that can increase the current density by another 1 mA/cm{sup 2}. (3) Improving the fill factor of the n-i-p (reverse structured) devices was also achieved in a multichamber deposition system. The overall energy conversion efficiency of the PV cell was 8.36%. Major obstacles to higher efficiencies are (1) controlling the thin-film defects that cause electrical shunts in devices fabricated on enhanced reflection electrodes, and (2) controlling impurities and introducing dopant profiles near the p/i interface in a continuous web deposition system.

  4. Improvement of small-area, amorphous-silicon thin-film photovoltaics on polymer substrate

    NASA Astrophysics Data System (ADS)

    Weber, Michael F.

    1990-02-01

    This report describes a contract to produce, using roll-to-roll deposition on polyamide substrate, a small-area amorphous-silicon p-i-n photovoltaic (PV) cell with an energy conversion efficiency of 10 percent under air mass 1.5 insolation. Three improvements were attempted to achieve this goal: (1) zinc oxide, a transparent conducting oxide, was used as a top contact; the zinc oxide conductivity was improved to 8 to 9 ohms/square sheet resistance with less than 8 percent average optical absorption, (2) the red light response was improved with dielectric enhanced metal reflecting electrodes, which increased the short-circuit current density by more than 1 mA/sq cm; a three-layer dielectric mirror coating was also designed that can increase the current density by another 1 mA/sq cm, and (3) improving the fill factor of the n-i-p (reverse structured) devices was also achieved in a multichamber deposition system. The overall energy conversion efficiency of the PV cell was 8.36 percent. Major obstacles to higher efficiencies are: (1) controlling the thin-film defects that cause electrical shunts in devices fabricated on enhanced reflection electrodes, and (2) controlling impurities and introducing dopant profiles near the p/i interface in a continuous web deposition system.

  5. 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

  6. Photoelectron spectra of small LaOn- clusters: decreasing electron affinity upon increasing the number of oxygen atoms

    NASA Astrophysics Data System (ADS)

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

    We present mass selected photoelectron spectra of small lanthanum oxide cluster anions LaOn- (n=1-5) which have been generated in a laser vaporization cluster source. The electron affinity of the lanthanum oxide clusters drops continuously with the number of chemisorbed oxygen atoms as revealed from the anion photoelectron spectra. The decreasing electron affinity behaves contrary to several other metal oxide clusters. The geometry of some of the measured clusters are discussed in comparsion with configuration interaction and density functional calculations using a Gaussian94 program package.

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

    SciTech Connect

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

    2005-11-10

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

  8. 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.

  9. 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.

  10. 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.

  11. Density functional study of the oxidation of small neutral and charged silver clusters.

    PubMed

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

    2010-04-01

    We have studied the energetic and structural stability of the interaction of molecular oxygen with small neutral, anionic and cationic silver clusters, Ag(n) (3 < or = n < or = < 8). The calculations have been carried out using a linear combination of atomic Gaussian-type orbitals within the density functional theory as it is implemented in the demon-ks3.5 code. The O2 molecule has been placed in different positions surrounding the cluster, in order to increase the configurational space of the structural minima. We have found that the oxidized cation and neutral clusters undergo a 2D-3D structural transition even before than the nonoxidized counterparts. Moreover, our results show that the adsorption energies on the cationic and neutral silver oxide clusters manifest an odd-even alternation pattern. Likewise, the average magnetic moment of the O2 radical in the charged and neutral silver environment tends to be greater than the charged and neutral bare diatomic oxygen molecule.

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

    PubMed

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

    2016-06-22

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

  13. 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].

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

    PubMed Central

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

    2015-01-01

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

  15. Theoretical study on stable small clusters of oxalic acid with ammonia and water.

    PubMed

    Weber, Kevin H; Liu, Qian; Tao, Fu-Ming

    2014-02-27

    Thermodynamically stable small clusters of oxalic acid (CO2H)2, ammonia (NH3), and water (H2O) are studied through quantum chemical calculations. The (CO2H)2-NH3 core system with up to three waters of hydration was examined by B3LYP density functional theory and MP2 molecular orbital theory with the aug-cc-pVDZ basis set. The (CO2H)2-NH3 core complexes are observed to hydrogen bond strongly and should be found in appreciably significant concentrations in the atmosphere. Subsequent hydration of the (CO2H)2-NH3 core, however, is found to be somewhat prohibitive under ambient conditions. Relative populations of the examined clusters are predicted and the binding patterns detailed. Atmospheric implications related to new particle formations are discussed.

  16. 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.

  17. 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.

  18. Morphologies and ages of star cluster pairs and multiplets in the Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    de Oliveira, M. R.; Dutra, C. M.; Bica, E.; Dottori, H.

    2000-10-01

    An isophotal atlas of 75 star cluster pairs and multiplets in the Small Magellanic Cloud is presented, comprising 176 objects. They are concentrated in the SMC main body. The isophotal contours were made from Digitized Sky Survey* images and showed relevant structural features possibly related to interactions in about 25% of the sample. Previous N-body simulations indicate that such shapes could be due to tidal tails, bridges or common envelopes. The diameter ratio between the members of a pair is preferentially in the range 1 - 2, with a peak at 1. The projected separation is in the range ~ 3 - 22 pc with a pronounced peak at ~ 13 pc. For 91 objects it was possible to derive ages from Colour-Magnitude Diagrams using the OGLE-II photometric survey. The cluster multiplets in general occur in OB stellar associations and/or HII region complexes. This indicates a common origin and suggests that multiplets coalesce into pairs or single clusters in a short time scale. Pairs in the SMC appear to be mostly coeval and consequently captures are a rare phenomenon. We find evidence that star cluster pairs and multiplets may have had an important role in the dynamical history of clusters presently seen as large single objects. The images in this study are based on photographic data obtained using the UK Schmidt Telescope, which was operated by the Royal Observatory Edinburgh, with funding from the UK Science and Engineering Research Council, until 1988 June, and thereafter by the Anglo-Australian Observatory. Original plate material is copyright by the Royal Observatory Edinburgh and the Anglo-Australian Observatory. The plates were processed into the present compressed digital form with their permission. The Digitized Sky Survey was produced at the Space Telescope Science Institute under US Government grant NAG W-2166.

  19. On the calculations of the nuclear spin spin coupling constants in small water clusters

    NASA Astrophysics Data System (ADS)

    Cybulski, Hubert; Pecul, Magdalena; Sadlej, Joanna

    2006-08-01

    The calculations of the nuclear spin-spin coupling constants were carried out for small water clusters (H 2O) n, n = 2-6, 12, and 17, using density functional theory (DFT) and second-order polarization propagator method (SOPPA). A wide range of different standard and modified basis sets was tested to enable the choice of the possibly smallest and most flexible basis set. The changes in the oxygen-proton coupling constants upon the cluster formation between the nuclei involved in hydrogen bonding cover a range of ca. 13 Hz. The range of the calculated changes in intramolecular 1JOH couplings shows that the simple model of rigid water clusters seems to be sufficient to reproduce properly the sign and to estimate the magnitude of the gas-to-liquid shift. The sign of the complexation-induced changes in the intramolecular 2JHH coupling constant is different for molecules with a different coordination number. While the sign is positive for the molecules of the single donor-single acceptor (DA) and single donor-double acceptor (DAA) types, it is negative for the double donor-single acceptor (DDA) molecules. In the four-coordinated double donor-double acceptor (DDAA) molecules the sign of Δ 2JHH varies. The hydrogen-bond transmitted intermolecular coupling constants are substantial: 1hJOH spans the range from 2.8 to 8.4 Hz while 2hJOO varies from -0.6 to 7.5 Hz. The average intermolecular 1hJOH coupling constant decays slowly with the H⋯O distance in the cyclic clusters n = 2-6. The average 2hJOO coupling decreases exponentially with the O⋯O separation for the cyclic clusters n = 2-6.

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

    NASA Astrophysics Data System (ADS)

    Piscionere, Jennifer

    2015-01-01

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

  1. Magnetic properties of iron adatoms and small iron clusters on Ag(1 0 0)

    NASA Astrophysics Data System (ADS)

    Lazarovits, B.; Szunyogh, L.; Weinberger, P.

    2002-02-01

    A Green's function embedding technique based on the fully relativistic spin-polarized Screened Korringa-Kohn-Rostoker method is used to calculate the electronic and magnetic properties of magnetic nanostructures. Strongly enhanced spin and orbital moments are obtained for an Fe adatom and for small clusters of Fe on a Ag(1 0 0) surface. As a consequence, for an Fe adatom a magnetic anisotropy energy is found that is about 10 times larger than for an Fe monolayer. Furthermore, the exchange coupling energy between two Fe adatoms is calculated in terms of the force theorem, showing a very rapid decay with increasing distance.

  2. 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.

  3. Photodissociation of HCl and small (HCl)m complexes in and on large Arn clusters

    NASA Astrophysics Data System (ADS)

    Nahler, N. Hendrik; Fárník, Michal; Buck, Udo; Vach, Holger; Gerber, R. Benny

    2004-07-01

    Photodissociation experiments were carried out at 193 nm for single HCl molecules which are adsorbed on the surface of large Arn clusters and small (HCl)m complexes which are embedded in the interior of these clusters. For the surface case the size dependence is measured for the average sizes =140-1000. No cage exit events are observed in agreement with the substitutional position of the molecule deeply buried in the outermost shell. This result is confirmed by a molecular dynamics simulation of the pickup process under realistic conditions concerning the experiment and the interaction potentials. The calculations of the dissociation process employ the surface hopping model. For the embedded case the average sizes covered are =3 and 6 and =8-248. The kinetic energy of the H atom fragments is measured exhibiting peaks at zero and around 2.0 eV which mark completely caged and unperturbed fragments, respectively. The ratio of theses peaks strongly depends on the cluster size and agrees well with theoretical predictions for one and two closed icosahedral shells, in which the nonadiabatic coupling of all states was accounted for.

  4. 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.

  5. Highly p-doped regions in silicon solar cells quantitatively analyzed by small angle beveling and micro-Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Becker, M.; Gösele, U.; Hofmann, A.; Christiansen, S.

    2009-10-01

    Highly p-doped regions in multicrystalline silicon solar cells, such as the back surface field region, are analyzed by means of small angle beveling and micro-Raman spectroscopy. Small angle beveling and subsequent Secco etching are used to enhance the lateral resolution of the micro-Raman spectroscopic measurements and to investigate the microstructure of the back surface field region in detail. The position-dependent analysis of the free carrier concentrations within the back surface field region is based on the Raman specific Fano resonances. The Raman spectroscopic measurement results are compared to results obtained from electrochemical capacitance-voltage measurements, which allows a subsequent calibration of the Raman data for the quantitative analysis of the free carrier concentrations within the highly p-doped regions of silicon solar cells and other devices. Our investigations show that the free carrier as well as the dopant concentration profiles within the back surface field region exhibit a nearly step-functional shape instead of the extended gradient shape which the electrochemical capacitance-voltage measurements suggest. Moreover, we show that the shape of the back surface field is often influenced by grain boundaries and other defects that occur in multicrystalline silicon wafers.

  6. Variable size small targets detection using density-based clustering combined with backtracking strategy

    NASA Astrophysics Data System (ADS)

    Zhang, Haiying; Lin, Yonggui; Xiao, Fangxiong

    2016-10-01

    The series problem of infrared small target detection in heavy clutter is a challenging work in active vision. During different imaging environments the size and gray intensity of target will keep changing which lead to unstable detection. Focus on mining more robust feature of small targets and following the sequential detection framework, we propose a novel research scheme based on density-based clustering and backtracking strategy in this paper. First, point of interest is extracted by the speeded up robust feature (SURF) detector for its better performance in digging features invariant to uniform scaling, orientation and illumination changes. Second, due to the local aggregation property of target trajectory in space, a new proposed density-based clustering method is introduced to segment the target trajectory, so that the target detection problem is transformed into the extract the target trajectory. Then, In order to keep the integral and independence of the trace as much as possible, two factors: percent and are exploited to help deciding the clustering granularity. Later, the backtracking strategy is adopted to search for the target trajectory with pruning function on the basis of the consistence and continuity of the short-time target trajectory in temporal-spatial. Extended experiments show the validity of our method. Compared with the data association methods executed on the huge candidate trajectory space, the time-consuming is reduced obviously. Additional, the feature detection is more stable for the use of SURF and the false alarm suppression rate is superior to most baseline and state-of-arts methods.

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

    SciTech Connect

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

    2015-02-15

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

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

    PubMed

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

    2005-03-01

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

  9. 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.

  10. 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

  11. 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

  12. Modelling galaxy clustering on small scales to tighten constraints on dark energy and modified gravity

    NASA Astrophysics Data System (ADS)

    Wang, Yun

    2017-01-01

    We present a new approach to measuring cosmic expansion history and growth rate of large-scale structure using the anisotropic two-dimensional galaxy correlation function (2DCF) measured from data; it makes use of the empirical modelling of small-scale galaxy clustering derived from numerical simulations by Zheng et al. We validate this method using mock catalogues, before applying it to the analysis of the CMASS sample from the Sloan Digital Sky Survey Data Release 10 of the Baryon Oscillation Spectroscopic Survey. We find that this method enables accurate and precise measurements of cosmic expansion history and growth rate of large-scale structure. Modelling the 2DCF fully including non-linear effects and redshift space distortions in the scale range of 16-144 h-1 Mpc, we find H(0.57)rs(zd)/c = 0.0459 ± 0.0006, DA(0.57)/rs(zd) = 9.011 ± 0.073, and fg(0.57)σ8(0.57) = 0.476 ± 0.050, which correspond to precisions of 1.3 per cent, 0.8 per cent, and 10.5 per cent, respectively. We have defined rs(zd) to be the sound horizon at the drag epoch computed using a simple integral, fg(z) as the growth rate at redshift z, and σ8(z) as the matter power spectrum normalization on 8 h-1 Mpc scale at z. We find that neglecting the small-scale information significantly weakens the constraints on H(z) and DA(z), and leads to a biased estimate of fg(z). Our results indicate that we can significantly tighten constraints on dark energy and modified gravity by reliably modelling small-scale galaxy clustering.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

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

    PubMed

    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(n) (+), 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.

  20. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

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

  2. 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.

  3. Diffusion of small clusters on metal (100) surfaces: Exact master-equation analysis for lattice-gas models

    SciTech Connect

    Sanchez, J.R.; Evans, J.W.

    1999-01-01

    Exact results are presented for the surface diffusion of small two-dimensional clusters, the constituent atoms of which are commensurate with a square lattice of adsorption sites. Cluster motion is due to the hopping of atoms along the cluster perimeter with various rates. We apply the formalism of Titulaer and Deutch [J. Chem. Phys. {bold 77}, 472 (1982)], which describes evolution in reciprocal space via a linear master equation with dimension equal to the number of cluster configurations. We focus on the regime of rapid hopping of atoms along straight close-packed edges, where certain subsets of configurations cycle rapidly between each other. Each such subset is treated as a single quasiconfiguration, thereby reducing the dimension of the evolution equation, simplifying the analysis, and elucidating limiting behavior. We also discuss the influence of concerted atom motions on the diffusion of tetramers and larger clusters. {copyright} {ital 1999} {ital The American Physical Society}

  4. The binding of CO molecule with small Wn(n = 2-9) clusters: a DFT investigation

    NASA Astrophysics Data System (ADS)

    Sun, Xiyuan; Du, Jiguang

    2014-08-01

    The hybrid DFT functional has been utilized to investigate CO adsorption on small W n ( n = 2-9) clusters. The reactivity-selectivity descriptor Δf( r) is proved to be an appropriate tool for predicting the local adsorption site. Our results indicate that the binding of CO to tungsten cluster prefers terminal adsorption mode except for W3 trimer. The Wiberg bond index can predict the interaction between W atoms and CO molecule to a good accuracy using a linear fit. The dependency on number of adsorbate and charge state of host clusters is also investigated. The high CO coverage seriously weakens the W-CO interaction. The anion cluster reveals the stronger interaction with CO molecule than cation and neutral ones. Moreover, the interesting coverage-dependence is revealed for anion cluster.

  5. 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.

  6. 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.

  7. Reducing Capsule Based on Electron Programming: Versatile Synthesizer for Size-Controlled Ultra-Small Metal Clusters.

    PubMed

    Kambe, Tetsuya; Imaoka, Takane; Yamamoto, Kimihisa

    2016-11-07

    Controlled reducing capsules with a specific number of reducing electrons were achieved by appropriately placed BH3 units in the dendritic polyphenylazomethines (DPAs). Using the 1:1 coordination fashion on their basic branches with radius affinity gradient, the 4th generation DPA (DPAG4) possessing four BH3 units in the central positions was prepared as a template synthesizer for size-controlled ultra-small metal clusters. This was well-demonstrated by reduction of Ag, Pt, and other metal ions resulting in monodispersed ultra-small clusters.

  8. Pd Diffusion on MgO(100): The Role of Defects and Small Cluster Mobilit.

    SciTech Connect

    Xu, Lijun; Henkelman, Graeme A.; Campbell, Charles T.; Jonsson, Hannes

    2006-02-09

    The research described in this product was performed in part in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. Density functional theory is used to explore the energy landscape of Pd atoms adsorbed on the terrace of MgO(10 0) and at oxygen vacancy sites. Saddle point finding methods reveal that small Pd clusters diffuse on the terrace in interesting ways. The monomer and dimer diffuse via single atom hops between oxygen sites with barriers of 0.34 eV and 0.43 eV respectively. The trimer and tetramer, however, form 3D clusters by overcoming a 2D–3D transition barrier of less than 60 meV. The trimer diffuses along the surface either by a walking or flipping motion, with comparable barriers of ca. 0.5 eV. The tetramer rolls along the terrace with a lower barrier of 0.42 eV. Soft rotational modes at the saddle point lead to an anomalously high prefactor of 1.3 · 1014 s!1 for tetramer diffusion. This prefactor is two order of magnitude higher than for monomer diffusion, making the tetramer the fastest diffusing species on the terrace at all temperatures for which diffusion is active (above 200 K). Neutral oxygen vacancy sites are found to bind Pd monomers with a 2.63 eV stronger binding energy than the terrace. A second Pd atom, however, binds to this trapped monomer with a smaller energy of 0.56 eV, so that dimers at defects dissociate on a time scale of milliseconds at room temperature. Larger clusters bind more strongly at defects. Trimers and tetramers dissociate from monomer-bound-defects at elevated temperatures of ca. 600 K. These species are also mobile on the terrace, suggesting they are important for the ripening observed at P600 K during Pd vapor deposition on MgO(100) by Haas et al. [G. Haas, A. Menck, H. Brune, J.V. Barth, J.A. Venables, K. Kern, Phys. Rev. B 61 (2000) 11105].

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

    SciTech Connect

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

    2010-11-15

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

  10. 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.

  11. 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

  12. Basic parameters of three star clusters in the Small Magellanic Cloud: Kron 11, Kron 63 and NGC 121

    NASA Astrophysics Data System (ADS)

    Baume, G.; Noël, N. E. D.; Costa, E.; Carraro, G.; Méndez, R. A.; Pedreros, M. H.

    2008-11-01

    We present observations for three star clusters, Kron 11, Kron 63 and NGC 121, in the Small Magellanic Cloud. We have studied their structure and derived their fundamental parameters by means of their luminosity functions, their colour magnitude diagrams and the Padova suite of isochrones. NGC 121 is a well-studied object, for which we confirm previous evidence about its old age and low-metal content, and have found that it is an undergoing mass segregation. Kron 11 and Kron 63 are poorly populated clusters which had never been studied so far. Kron 11 is several gigayears younger than NGC 121, while Kron 63 is basically a very young star aggregate. Both clusters are immersed in dense stellar fields which share the same population properties, suggesting that in their cases, cluster ages are consistent with typical ages of field stars.

  13. 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.

  14. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-08-01

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

  16. 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.

  17. Molecular geometry and polarizability of small cadmium selenide clusters from all-electron ab initio and Density Functional Theory calculations.

    PubMed

    Karamanis, Panaghiotis; Maroulis, George; Pouchan, Claude

    2006-02-21

    We have calculated molecular geometries and electric polarizabilities for small cadmium selenide clusters. Our calculations were performed with conventional ab initio and density functional theory methods and Gaussian-type basis sets especially designed for (CdSe)(n). We find that the dipole polarizability per atom converges rapidly to the bulk value.

  18. Stochastic dynamics of small ensembles of non-processive molecular motors: the parallel cluster model.

    PubMed

    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.

  19. 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.

  20. 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

  1. Emergence of small-world anatomical networks in self-organizing clustered neuronal cultures.

    PubMed

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

    2014-01-01

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

  2. [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.

  3. 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.

  4. Stability of small molecular clusters modelled with stochastic and deterministic dynamics

    NASA Astrophysics Data System (ADS)

    Natarajan, Sukina

    This investigation concerns the transition pathway of the condensation phase transition. Under certain conditions condensation is initiated by nucleation events, which are driven by fluctuations or instabilities in the vapour phase. This involves the spontaneous formation of groups of particles, which we refer to as clusters. The clusters have a highly unstable nature and exist momentarily, before breaking up. This makes them difficult to study experimentally and model mathematically, in comparison to larger more stable systems. The aim of this study is to explore the stability of these tiny molecular clusters that exist momentarily within their environment, in terms of the time taken for the cluster to lose particles (decay). To do this we employ a microscopic cluster model of n-nonane molecules in which the cluster is treated in isolation from the vapour particles that would normally surround it. The interactions between cluster particles are modelled using empirical potentials. The cluster's dynamics is modelled using deterministic molecular dynamics simulations. The simulations generate a time evolved trajectory of all the positions, velocities and forces of all the atoms in the cluster. The process of cluster decay in n-nonane clusters is modelled using a Langevin interpretation of the decay mechanism. This treatment views cluster decay as a process of single particle escape from a confining potential of mean force, driven by a particle's interactions with the surrounding cluster particles. The motion of a cluster particle is modelled using a Langevin equation, which is parameterised using the MD generated data in order to extract the decay related parameters. The decay parameters are used to evaluate an Arrhenius type equation for the kinetic decay rate. This is used to calculate the mean timescale of cluster decay for n-nonane clusters, which we refer to as the mean cluster lifetime. We compare the dynamically generated lifetimes calculated from the model to

  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. 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.

  7. 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.

  8. 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.

  9. Structural and electronic properties of small neutral (MgO)n clusters

    NASA Astrophysics Data System (ADS)

    de La Puente, E.; Aguado, A.; Ayuela, A.; López, J. M.

    1997-09-01

    Ab initio perturbed ion calculations are reported for neutral stoichiometric (MgO)n (n<=13) clusters. A great number of isomer structures are identified and studied. For the isomers of (MgO)n (n<=7) clusters, a full geometrical relaxation is considered. Correlation corrections are included for all cluster sizes using the Coulomb-Hartree-Fock model proposed by Clementi [IBM J. Res. Dev. 9, 2 (1965)]. The results obtained compare favorably with the experimental data and other previous theoretical studies. The inclusion of correlation is crucial in order to achieve a good description of these systems. We find a number of important isomers that allow us to interpret the experimental magic numbers without the assumption of structures based on (MgO)3 subunits. Finally, as an electronic property, the variations in the cluster ionization potential with the cluster size are studied and related to the structural isomer properties.

  10. Evidence that small proteins translocate through silicon nitride pores in a folded conformation

    NASA Astrophysics Data System (ADS)

    Stefureac, Radu I.; Trivedi, Dhruti; Marziali, Andre; Lee, Jeremy S.

    2010-11-01

    The interaction of three proteins (histidine-containing phosphocarrier protein, HPr, calmodulin, CaM, and maltose binding protein, MBP) with synthetic silicon nitride (SiNx) membranes has been studied. The proteins which have a net negative charge were electrophoretically driven into pores of 7 and 5 nm diameter with a nominal length of 15 nm. The % blockade current and event duration were measured at three different voltages. For a translocation event it was expected that the % block would be constant with voltage whilst the event duration would decrease with increasing voltage. On the basis of these criteria, we deduce that MBP whose largest dimension is 6.5 nm does not translocate whereas up to 40% of CaM molecules can translocate the 7 nm pore as can a majority of HPr molecules, with some translocations being observed for the 5 nm pore. For translocation events the magnitude of the % blockade current is consistent with a folded conformation of the proteins surrounded by a hydration shell of 0.5-1.0 nm.

  11. 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.

  12. 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

  13. Present-day Mass Function of Six Small Magellanic Cloud Intermediate-age and Old Star Clusters

    NASA Astrophysics Data System (ADS)

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

    2011-08-01

    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 ~0.6 M sun with a power-law exponent α ranging from 1.51 ± 0.11 (Lindsay 1) to 2.29 ± 0.15 (NGC 339). We derive total stellar masses of ~105 M sun, except for Lindsay 38, whose mass is of the order of ~104 M sun. Differences between the PDMFs most likely reflect the varying stages of dynamical evolution of the clusters. These SMC clusters do not follow the α 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 α and the cluster core and tidal radii (rc and rt , respectively), the half-light radii rh , age, central surface brightness, metallicity, and galactocentric radius r 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 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 h, m /rt versus r 0/r h, m plane imply that all of the clusters are tidally filled. Our SMC clusters with projected distances larger than 3 kpc from the SMC center

  14. Breakdown of the Hume-Rothery Rules in Sub-Nanometer-Sized Ta-Containing Bimetallic Small Clusters

    NASA Astrophysics Data System (ADS)

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

    2009-11-01

    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.

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

    NASA Astrophysics Data System (ADS)

    Hewage, Jinasena W.

    2014-06-01

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

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

    SciTech Connect

    Hu, Hanshi; Zhao, Ya-Fan; Hammond, Jeffrey R.; Bylaska, Eric J.; Apra, Edoardo; van Dam, Hubertus JJ; Li, Jun; Govind, Niranjan; Kowalski, Karol

    2016-01-16

    Lithium clusters Lin (n=1-20) have been investigated with density functional theory (DFT) and coupled—cluster (CC) methods. The global-minimum structures are located via an improved basin---hopping algorithm and the lowest energy Lin isomers are confirmed with DFT geometry optimizations, CCSD(T) energy calculations, and by comparing simulated and experimental polarizabilities. The tetrahedral Li4 structure is found to be the basic building block of lithium clusters Lin (n=6-20). Simulated polarizabilities, including thermal effects at room temperature, are in good agreement with measured isotropic polarizabilities.

  17. The Color and Stellar Mass Dependence of Small-scale Galaxy Clustering in SDSS-III BOSS

    NASA Astrophysics Data System (ADS)

    Law-Smith, Jamie; Eisenstein, Daniel J.

    2017-02-01

    We measure the color and stellar mass dependence of clustering in spectroscopic galaxies at 0.6 < z < 0.65 using data from the Baryon Oscillation Spectroscopic Survey component of the Sloan Digital Sky Survey. We greatly increase the statistical precision of our clustering measurements by using the cross-correlation of 66,657 spectroscopic galaxies to a sample of 6.6 million fainter photometric galaxies. The clustering amplitude w(R) is measured as the ratio of the mean excess number of photometric galaxies found within a specified radius annulus around a spectroscopic galaxy to that from a random photometric galaxy distribution. We recover many of the familiar trends at high signal-to-noise ratio. We find the ratio of the clustering amplitudes of red and blue massive galaxies to be {w}{red}/{w}{blue}=1.92+/- 0.11 in our smallest annulus of 75–125 kpc. At our largest radii (2–4 Mpc), we find {w}{red}/{w}{blue}=1.24+/- 0.05. Red galaxies therefore have denser environments than their blue counterparts at z ∼ 0.625, and this effect increases with decreasing radius. Irrespective of color, we find that w(R) does not obey a simple power-law relation with radius, showing a dip around 1 Mpc. Holding stellar mass fixed, we find a clear differentiation between clustering in red and blue galaxies, showing that clustering is not solely determined by stellar mass. Holding color fixed, we find that clustering increases with stellar mass, especially for red galaxies at small scales (more than a factor of 2 effect over 0.75 dex in stellar mass).

  18. 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.

  19. 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.

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

    SciTech Connect

    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 Li{sub 2−8} 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 Li{sub 2} are in a good agreement with the available theoretical data, whereas those computed for Li{sub 3−8} clusters can be considered as theoretical predictions.

  1. Geometric isotope effects on small chloride ion water clusters with path integral molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Wang, Qi; Suzuki, Kimichi; Nagashima, Umpei; Tachikawa, Masanori; Yan, Shiwei

    2013-11-01

    The geometric isotope effects on the structures of hydrated chloride ionic hydrogen bonded clusters are explored by carrying out path integral molecular dynamics simulations. First, an outer shell coordinate is selected to display the rearrangement of single and multi hydration shell cluster structures. Next, to show the competition of intramolecular and intermolecular nuclear quantum effects, the intramolecular OH∗ stretching and intermolecular ion-water wagging motions are studied for single and multi shell structures, respectively. The results indicate that the intermolecular nuclear quantum effects stabilize the ionic hydrogen bonds in single shell structures, while they are destabilized through the competition with intramolecular nuclear quantum effects in multi shell structures. In addition, the correlations between ion-water stretching motion and other cluster vibrational coordinates are discussed. The results indicate that the intermolecular nuclear quantum effects on the cluster structures are strongly related to the cooperation of the water-water hydrogen bond interactions.

  2. Adsorption behavior and electronic properties of Pdn (n ≤ 10) clusters on silicon carbide nanotubes: a first-principles study.

    PubMed

    Wang, Jianguang; Ma, Li; Wang, Guanghou

    2013-02-27

    First-principles calculations have been carried out to investigate the adsorption of Pd(n) (n ≤ 10) clusters on the single-walled (8, 0) and (5, 5) SiC nanotubes (SiCNTs). We find that the Pd(n) clusters can be stably adsorbed on the outer surfaces of both SiCNTs through an exothermic adsorption process. The adsorption energies of the Pd(n) clusters on the (8, 0) SiCNT are generally larger than those of clusters on the (5, 5) SiCNT. The number of bonds between the Pd(n) clusters and the SiCNTs increases with increasing cluster size. The Pd atoms adjacent to the SiCNTs adsorb preferentially on the bridge sites over an axial Si-C bond. The adsorption leads to elongation of the Pd-Pd bond lengths and structural reconstruction for the Pd(n) clusters. Moreover, the adsorbed Pd(n) clusters show two-layered structures at the cluster size n ≥ 4. We also find that the adsorbed Pd(n) clusters induce some impurity states within the band gap of the pristine SiCNTs and the strong pd hybridization near the Fermi level, thereby reducing the band gap. The charge transfer from the SiCNTs to the Pd atoms that occurs is observed for all the systems considered. Due to the strong interactions between the Pd(n) clusters and the SiCNTs, most adsorbed Pd(n) clusters exhibit zero magnetic moment.

  3. Stimulated blue emission in reconstituted films of ultra-small silicon nanoparticles

    NASA Astrophysics Data System (ADS)

    Nayfeh, M.; Barry, N.; Therrien, J.; Akcakir, O.; Gratton, E.; Belomoin, G.

    2000-03-01

    We dispersed electro-chemical etched Si into a colloid of enriched blue emitting ultra-small (1 nm in diameter) nano particles, and reconstituted it into micro crystallites or uniform films on device quality Si. When the film is excited by near-infrared two photon process at 780 nm, we observe an extremely strong blue band that exhibits a sharp threshold near 106 W/cm2, rising by many orders of magnitude, beyond which a low power dependence sets in. We also observe directed blue beams between faces of the micro crystallites. The results are analyzed in terms of population inversion and stimulated emission in quantum confinement-induced Si-Si dimer phase, found only on ultra-small Si nanoparticles.

  4. 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.

    2017-01-01

    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 multiband photometric observations of NGC 121 in different filters taken with the WFC3/UVIS and ACS/WFC instruments. We analyse 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 per cent ± 3 per cent, 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. 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.

  5. Optimisation of output factor measurements using the Magic Plate 512 silicon dosimeter array in small megavoltage photon fields

    NASA Astrophysics Data System (ADS)

    Utitsarn, K.; Alrowaili, Z. A.; Stansook, N.; Lerch, M.; Petasecca, M.; Carolan, M.; Rosenfeld, A.

    2017-01-01

    We evaluate the impact of an air gap and optimization of this air gap for the MP512 silicon detector array when operated in dosimetry mode for small photon field measurements in solid water. We present output factor measurements for 6MV and 10 MV photon beams with the square field sizes ranging from 0.5 to 10 cm2. The size of the air gap above the MP512 detector was changed from 0.5, 1.0, 1.2, 2.0 and 2.6 mm. We compare the output factors measurements of the MP512 with EBT3 film and the MOSkin dosimeter. For the two photon energies investigated, we find that the output factor measured by the MP512 reduce with increasing air gap and reducing of field size. The reduction in output factor is most pronounced for the 0.5 and 1 cm2 field sizes. The air gap of 0.5 mm and 1.2 mm showed good agreement with the EBT3 film and MOSkin output factor for 6 and 10 MV photon fields, respectively. The negligible effect on dosimetry for the field sizes larger than 4x4 cm2 demonstrates that the electronic disequilibrium caused by small air gap only influences the dosimetry measurements for small fields. The study shows that the output factor reduction is enhanced by increasing of air gap and demonstrates that the optimal air gap for the MP512 at 6 and 10 MV photon fields is 0.5mm.

  6. 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.

  7. 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.

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

    DOE PAGES

    Malila, Jussi; McGraw, Robert; Laaksonen, Ari; ...

    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. Optimization of large amorphous silicon and silica structures for molecular dynamics simulations of energetic impacts

    NASA Astrophysics Data System (ADS)

    Samela, Juha; Norris, Scott A.; Nordlund, Kai; Aziz, Michael J.

    2011-07-01

    A practical method to create optimized amorphous silicon and silica structures for molecular dynamics simulations is developed and tested. The method is based on the Wooten, Winer, and Weaire algorithm and combination of small optimized blocks to larger structures. The method makes possible to perform simulations of either very large cluster hypervelocity impacts on amorphous targets or small displacements induced by low energy ion impacts in silicon.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2002-02-01

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

  12. Vibrations of small cobalt clusters on low-index surfaces of copper: Tight-binding simulations

    NASA Astrophysics Data System (ADS)

    Borisova, S. D.; Eremeev, S. V.; Rusina, G. G.; Stepanyuk, V. S.; Bruno, P.; Chulkov, E. V.

    2008-08-01

    Vibrational properties (frequencies, polarizations, and lifetimes) of a single adatom, dimer, and trimer of Co on low-index Cu surfaces, Cu(111), Cu(001), and Cu(110) are studied by using tight-binding second moment approximation interatomic interaction potentials. We show that structural and vibrational properties of the Co clusters strongly depend on the substrate orientation. The longest lifetimes of 1-2.5 ps have been found for high-frequency z -polarized vibrations in all the Co clusters considered. The shortest lifetimes of 0.1-0.8 ps have been obtained for low-frequency horizontal (frustrated translation) vibrational modes.

  13. 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

  14. Structure, fragmentation patterns, and magnetic properties of small nickel oxide clusters.

    PubMed

    Aguilera-Del-Toro, R H; Aguilera-Granja, F; Balbás, L C; Vega, A

    2017-01-25

    We report a comprehensive theoretical study of the structural and electronic properties of neutral and charged nickel oxide clusters, NinOm(0/±) (n = 3-8 and m = 1-10), in the context of recent experiments of photodissociation and Ion Mobility Mass Spectrometry. By means of density functional theory calculations in the generalized gradient approximation for exchange and correlation, we determined the putative ground states as well as the low-energy structural- and spin-isomers which were then used to explore the favorable fragmentation channels of the nickel oxide cationic clusters, and the resulting most abundant products, in good qualitative agreement with photodissociation measurements. Apart from stoichiometries different from those of their nickel oxide macroscopic counterparts, we found a tendency to form compact Ni subclusters, with reentrance of low-coordinated structures close to the equiatomic Ni-O concentration, taking the form of alternating Ni-O rings in the smaller sizes, in good qualitative agreement with Ion Mobility Mass Spectrometry measurements. This structural pattern is manifested in a drop of the total spin magnetic moment close to the equiatomic concentration due to the formation of antiparallel magnetic couplings. Although antiparallel couplings are found to a more or less extent in most clusters, especially in the oxygen rich phase, we identified certain clusters of special interest in the context of magnetic grains because of their large total magnetic moment and abundance. There are even some nickel oxide clusters with a higher total moment than their pure Ni counterparts, due to parallel magnetic couplings and the contribution of the oxygen atoms to the total moment.

  15. 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.

  16. Ab initio GW quasiparticle energies of small sodium clusters by an all-electron mixed-basis approach

    NASA Astrophysics Data System (ADS)

    Ishii, Soh; Ohno, Kaoru; Kawazoe, Yoshiyuki; Louie, Steven G.

    2001-04-01

    A state-of-the-art GW calculation is carried out for small sodium clusters, Na2, Na4, Na6, and Na8. The quasiparticle energies are evaluated by employing an ab initio GW code based on an all-electron mixed-basis approach, which uses both plane waves and atomic orbitals as basis functions. The calculated ionization potential and the electron affinity are in excellent agreement with available experimental data. The exchange and correlation parts to the electron self-energy within the GW approximation are presented from the viewpoint of their size dependence. In addition, the effect of the off-diagonal elements of the self-energy corrections to the local-density-approximation exchange-correlation potential is discussed. Na2 and Na8 have a larger energy gap than Na4 and Na6, consistent with the fact that they are magic number clusters.

  17. The electronic structures of small Ni(n) (n=2-4) clusters and their interactions with ethylene and triplet oxygen: a theoretical study.

    PubMed

    Pakiari, Ali H; Pahlavan, Farideh

    2014-12-15

    Density functional theory (DFT) calculations of small nickel clusters and their interacting systems are carried out using the BLYP and B97-2 methods, after DFT calibration. All bare nickel clusters in this study have high multiplicities and are paramagnetic. Our results for the interactions between ethylene and oxygen with Ni(n) (n=2-4) clusters at different adsorption modes show that for ethylene, π-orientation is preferred, and that oxygen adsorption in a bridge mode is stronger than on-top coordination. Vibrational frequency analysis reveals that the vibrational modes of ethylene π-coordinated to nickel clusters converge toward the corresponding value for surface-bound ethylene, as the cluster size increases from two to four, showing that finite clusters can be used as localized models for ligand adsorption on nickel surfaces. We also calculate DFT global reactivity descriptors, chemical potential and hardness, and use these to predict the relative stability and reactivity of each bare cluster.

  18. 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

  19. 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.

  20. 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.

  1. Rotational structure of small 4He clusters seeded with HF, HCl, and HBr molecules.

    PubMed

    Ramilowski, Jordan A; Mikosz, Aleksandra A; Farrelly, David; Fajín, José Luis Cagide; Fernandez, Berta

    2007-12-13

    Diffusion Monte Carlo calculations are performed for ground and excited rotational states of HX(4He)N, complexes with Ncluster size and potential anisotropy. Nodal surfaces of the many-body wave function are computed approximately by making an adiabatic Born-Oppenheimer-like separation of radial and angular degrees of freedom of the cluster. This procedure is extended to include radial dependencies in the adiabatic nodal function. We predict that the observed decrease in the gas-phase rotational constants for HCl and HBr in a 4He nanodroplet will be smaller than that observed for HF, despite HF's having the largest (by far) gas-phase rotational constant of the three molecules. This suggests that the specifics of the solvation dynamics of a molecule in a 4He cluster are the result of a delicate interplay between the magnitude of the gas-phase rotational constant of the molecule and the anisotropic contributions to the atom-molecule potential energy.

  2. 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.

  3. 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.

  4. Theoretical study of the electronic states of small cationic niobium clusters, Nbn+ (n=3-5)

    NASA Astrophysics Data System (ADS)

    Majumdar, D.; Balasubramanian, K.

    2001-07-01

    Geometries and energy separations of the various low-lying electronic states of Nbn+ (n=3-5) clusters with different structural arrangements have been investigated. The complete active space multiconfiguration self-consistent field (CASMCSCF) method followed by the multireference singles plus doubles configuration interaction (MRSDCI) that included up to 13 million configuration spin functions have been used to compute several electronic states of these clusters. A 5A2 isosceles triangle geometry in C2v symmetry and a 2A' pyramid structure in Cs symmetry are computed as the ground states of Nb3+ and Nb4+ clusters, respectively. In the case of Nb5+, a 1A' state of distorted edge-capped tetrahedral structure (in Cs symmetry) was found to be the ground state. We also compared our MRSDCI results with density functional calculations. The dissociation and atomization energies have been calculated at the MRSDCI level and the results have been found to be in agreement with experimental findings.

  5. 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).

  6. A theoretical equation of state for detonation products with chemical equilibrium composition of the surface of small carbon clusters

    NASA Astrophysics Data System (ADS)

    Shaw, M. Sam

    2000-04-01

    A theoretical equation of state for detonation products is described and compared with various data. A perturbation theory approach is used for the mixture of molecular fluids that is based on Monte Carlo simulations. The solid carbon is characterized as small clusters rather than as a bulk material. The free energy of the clusters is modeled as primarily additive contributions such as vibrational modes, bond strengths, and effective volumes. Up to 30% of the atoms in a diamond cluster are on the surface with dangling bonds capped by various groups composed of C, H, N, and O from the background fluid. A counting term similar to ideal entropy of mixing is also found for the surface composition. Competition between the U, TS, and PV terms in the Gibbs free energy leads to dramatic shifts in the surface composition in some regions. This in turn leads to shifts in the background fluid mixture composition and anomalous behavior in the total EOS. This behavior in PBX 9502 is in good agreement with recent data on release isentropes from overdriven states (1).

  7. 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.

  8. BOHENDI@FELIX: Probing the Far-Infrared Fingerprint of Small Clusters in Helium Nanodroplets with a Free Electron Laser

    NASA Astrophysics Data System (ADS)

    Schwaab, Gerhard; Schwan, Raffael; Mani, Devendra; Dey, Arghya; Fischer, Theo; Kaufmann, Matin; Redlich, Britta; van der Meer, Lex; Havenith, Martina

    2016-06-01

    Recently, we have installed a helium nanodroplet machine [1,2] at the free electron beamline FELIX in Nijmegen. The current setup allows to study neutral molecules and molecular complexes in the full spectral range from 500--3000 cm-1. First proof of principle experiments using the strong absorber SF_6 were used to verify the overall alignment between helium nanodroplet beam and the FELIX radiation source. Applications so far included the study of small water clusters and the investigation of microsolvation of small solutes. These results will be presented and compared to recent theoretical predictions of the Bowman group.[3] [1] K. von Haeften et al., Phys. Rev. B. 73, 054502 (2006) [2] Choi et al., Int. Rev. Phys. Chem. 25, 15 (2006) [3] Samantha et al., Acc. Chem. Res. 47, 2700 (2014)

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

    SciTech Connect

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

    2014-09-28

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

  10. First-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.

  11. 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.

  12. 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.

  13. Effect of subsurface Ti-interstitials on the bonding of small gold clusters on rutile TiO(2)(110).

    PubMed

    Madsen, Georg K H; Hammer, Bjørk

    2009-01-28

    The density functional theory is used to examine the electronic structure of small Au clusters, supported on rutile TiO(2)(110) surfaces having subsurface Ti-interstitials. The interstitials reduce the surface and we find that negatively charged gold clusters are stabilized with respect to the stoichiometric surface. The behavior of the open-shell gold clusters can be rationalized in terms of the highest occupied molecular orbitals and the resulting electron affinities. The relative stabilities of closed-shell gold clusters led to recent disagreements in the literature. We show that they are very dependent on the density functional used. As expected, a redshift in the CO stretch vibration is calculated for CO adsorbed on a negatively charged cluster. Somewhat surprisingly a larger redshift is found for CO adsorbed on an overall positively charged Au(3) cluster. This is explained by CO being a local probe of the individual Au charges and one Au atom having an electron accumulation.

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

    NASA Technical Reports Server (NTRS)

    Kahn, L. R.

    1981-01-01

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

  15. 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)

  16. Complexes of DNA bases and Watson-Crick base pairs with small neutral gold clusters.

    PubMed

    Kryachko, E S; Remacle, F

    2005-12-08

    The nature of the DNA-gold interaction determines and differentiates the affinity of the nucleobases (adenine, thymine, guanine, and cytosine) to gold. Our preliminary computational study [Kryachko, E. S.; Remacle, F. Nano Lett. 2005, 5, 735] demonstrates that two major bonding factors govern this interaction: the anchoring, either of the Au-N or Au-O type, and the nonconventional N-H...Au hydrogen bonding. In this paper, we offer insight into the nature of nucleobase-gold interactions and provide a detailed characterization of their different facets, i.e., geometrical, energetic, and spectroscopic aspects; the gold cluster size and gold coordination effects; proton affinity; and deprotonation energy. We then investigate how the Watson-Crick DNA pairing patterns are modulated by the nucleobase-gold interaction. We do so in terms of the proton affinities and deprotonation energies of those proton acceptors and proton donors which are involved in the interbase hydrogen bondings. A variety of properties of the most stable Watson-Crick [A x T]-Au3 and [G x C]-Au3 hybridized complexes are described and compared with the isolated Watson-Crick A x T and G x C ones. It is shown that enlarging the gold cluster size to Au6 results in a rather short gold-gold bond in the Watson-Crick interbase region of the [G x C]-Au6 complex that bridges the G x C pair and thus leads to a significant strengthening of G x C pairing.

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

    ERIC Educational Resources Information Center

    Parma City School District, OH.

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

  18. A study of the young cluster NGC 330 in the Small Magellanic Cloud.

    NASA Astrophysics Data System (ADS)

    Chiosi, C.; Vallenari, A.; Bressan, A.; Deng, L.; Ortolani, S.

    1995-01-01

    In this study we analyze the Colour-Magnitude Diagram (CMD) and the Luminosity Function (LF) of the SMC cluster NGC 330 on the basis of the new BV CCD photometry obtained by Vallenari et al. (1994) and the effective temperatures and bolometric magnitudes of a few supergiant stars taken from Caloi et al. (1993) and Stothers & Chin (1992a,b). The main goal of this study is to infer the kind of mixing taking place in stellar interiors. To this aim we make use of three grids of stellar tracks calculated with different schemes of mixing, namely classical semiconvection (Bressan et al. 1993), full overshoot (Bressan et al. 1993; Fagotto et al. 1994), and diffusive overshoot (Deng 1994; Deng et al. 1994). All the models are fairly homogeneous as far as the remaining input physics is concerned (opacity, nuclear reactions, mass loss rates), and are calculated with the new radiative opacities of Iglesias et al. (1992). We adopt the colour excess E_B-V_=0.06 and the true distance modulus (m-M)_0_=18.85. The metallicity of the cluster is highly uncertain: the observational determinations in fact go from Z=0.0003 to Z=0.006. The analysis of the CMD and LF is made by means of isochrones and synthetic CMDs. These latter allow us to match the CMD and the LF and to get an estimate of the slope x of the initial mass function (IMF) at the same time. With the assumed colour excess and distance modulus, NGC 330 turns out to possess a metallicity slightly lower than Z=0.008 and an age a few 10^7^yr. However, we find that a significant spread in the age is present. The CMD is compatible with ages in the range 1 to 2.5x10^7^yr for semiconvective models, and 1 to 4.8x10^7^yr for full and diffusive overshoot models. Contrary to what claimed by Caloi et al. (1993) and Stothers & Chin (1992a,b), no clear indication arises about the mixing scheme. Indeed, neither the analysis of the integrated LF nor the location of the blue supergiant stars in the theoretical HRD are able to cast light on

  19. A path-integral Monte Carlo study of a small cluster: The Ar trimer

    NASA Astrophysics Data System (ADS)

    Pérez de Tudela, R.; Márquez-Mijares, M.; González-Lezana, T.; Roncero, O.; Miret-Artés, S.; Delgado-Barrio, G.; Villarreal, P.

    2010-06-01

    The Ar3 system has been studied between T =0 K and T =40 K by means of a path-integral Monte Carlo (PIMC) method. The behavior of the average energy in terms of the temperature has been explained by comparison with results obtained with the thermal averaged rovibrational spectra estimated via: (i) a quantum mechanical method based on distributed Gaussian functions for the interparticle distances and (ii) an analytical model which precisely accounts for the participation of the dissociative continua Ar2+Ar and Ar+Ar+Ar. Beyond T ˜20 K, the system explores floppier configurations than the rigid equilateral geometry, as linear and Ar-Ar2-like arrangements, and fragmentates around T ˜40 K. A careful investigation of the specific heat in terms of a confining radius in the PIMC calculation seems to discard a proper phase transition as in larger clusters, in apparent contradiction with previous reports of precise values for a liquid-gas transition. The onset of this noticeable change in the dynamics of the trimer occurs, however, at a remarkably low value of the temperature in comparison with Arn systems formed with more Ar atoms. Quantum mechanical effects are found of relevance at T ≤15 K, with both energies and radial distributions obtained with a quantum PIMC deviating from the corresponding classical results, thus precluding exclusively classical approaches for a precise description of the system at this low temperature range.

  20. Extended Hückel cluster calculations of the L 2,3VV auger transition in silicon

    NASA Astrophysics Data System (ADS)

    Vidal, R.; Passeggi, M. C. G.; Goldberg, E. C.; Ferrón, J.

    1988-07-01

    We report an independent-electron model calculation of the L 2,3VV Auger lineshape for an ideal Si(100) surface. Valence states were calculated for a cluster of Si atoms using the extended Hückel approximation. Atomic Auger matrix elements were evaluated using the Clementi wave functions for the Si atoms and a Coulombian wave for the continuum wave function. Fairly good agreement between theoretical results and experimental data is found when the presence of the free surface is taken into account.

  1. 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.

  2. 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.

  3. Efficient calculation of critical eigenvalue clusters in the small signal stability analysis of large power systems

    SciTech Connect

    Angelidis, G.; Semlyen, A.

    1995-02-01

    The paper presents a methodology for the calculation of a selected set of eigenvalues, considered critical in the small signal stability analysis of power systems. It analyzes several alternatives for refining a preliminary rough solution obtained by subspace interactions. These alternatives range from constant-matrix iterative refinement to Newton`s method. Due to an adaptive solution strategy, the overall algorithm is very robust. Newton`s method is much faster than existing approaches. The performance of these methods is demonstrated on several test systems.

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

    PubMed

    Marshall, Bennett D; Chapman, Walter G

    2013-08-07

    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.

  5. 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.

  6. Accurate structures and binding energies for small water clusters: The water trimer

    SciTech Connect

    Nielsen, I.M.; Seidl, E.T.; Janssen, C.L.

    1999-05-01

    The global minimum on the water trimer potential energy surface has been investigated by means of second-order Mo/ller-Plesset (MP2) perturbation theory employing the series of correlation-consistent basis sets aug-cc-pVXZ (X = D, T, Q, 5, 6), the largest of which contains 1329 basis functions. Definitive predictions are made for the binding energy and equilibrium structure, and improved values are presented for the harmonic vibrational frequencies. A value of 15.82{plus_minus}0.05 kcal mol{sup {minus}1} is advanced for the infinite basis set frozen core MP2 binding energy, obtained by extrapolation of MP2 correlation energies computed at the aug-cc-pVQZ MP2 geometry. Inclusion of core correlation, using the aug-cc-pCV5Z basis set, has been found to increase the binding energy by 0.08 kcal mol{sup {minus}1}, and after consideration of core correlation and higher-order correlation effects, the classical binding energy for the water trimer is estimated to be 15.9{plus_minus}0.2 kcal mol{sup {minus}1}. A zero-point vibrational correction of {minus}5.43 kcal mol{sup {minus}1} has been computed from aug-cc-pVTZ MP2 harmonic vibrational frequencies. The accuracy of different computational schemes for obtaining the binding energies of the water dimer and trimer has been investigated, and computationally feasible methods are suggested for obtaining accurate structures and binding energies for larger water clusters.{copyright} {ital 1999 American Institute of Physics.}

  7. The fragmentation dynamics of small Cs(CsI)n+ cluster ions under low-energy multiple collision conditions

    NASA Astrophysics Data System (ADS)

    Herzschuh, Rainer; Drewello, Thomas

    2004-04-01

    The collision-induced dissociations of small caesium iodide cluster ions of the type Cs(CsI)n+ where n=3-7, have been investigated under low-energy multiple collision conditions. The collisions were performed in the rf-only quadrupole of a BEqQ hybrid mass spectrometer. Breakdown graphs of selected parent ions were obtained by varying the laboratory collision energy in the range of 0-400 eV. The fragmentation dynamic established under these conditions provides a link between the well-known decay behaviour occurring unimolecularly and the dissociations following high energy (keV) collisional activation. Of particular interest is the observation that the energy-dependent dissociation pattern supplies support for the occurrence of one-step fission reactions, featuring the evaporation of presumably intact (CsI)n neutrals as opposed to a sequential decay via nCsI losses. The breakdown graphs thus provide a valuable tool to enhance insight into the fragmentation mechanism of these clusters.

  8. 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.

  9. Density-functional calculations of the structure and electronic and magnetic properties of small yttrium clusters Yn (n=2-17)

    NASA Astrophysics Data System (ADS)

    Yuan, H. K.; Chen, H.; Kuang, A. L.; Ahmed, A. S.; Xiong, Z. H.

    2007-05-01

    The all-electron spin-polarized generalized gradient approximation to the density-functional theory is used to determine the binding energies, ground-state structures, electronic structures, and magnetic properties of the Yn clusters (n⩽17) . The structural evolution of yttrium clusters, which favors a compact and icosahedral structural growth pattern, is elucidated and compared with the other group-III elemental clusters. The results show that clusters with n=7,13 are more stable than their respective neighbors. Furthermore, the maxima of magnetism at n=8 and n=13 observed experimentally are well described and the magnetic moments for most yttrium clusters are quite small except for Y6 , Y8 , and Y12-Y14 . Particularly, the regular icosahedron structure with a giant moment of 19μB is favored for the Y13 cluster. The similar magnetic features of the scandium and yttrium clusters shown in experiments can be attributed to a common structural motif for these two series of clusters. A change of magnetic ordering from ferromagnetic to antiferromagnetic is observed at n=7 , the exception being the systems Yn with n=8,13,14 which are found to be ferromagnetic. In addition, the calculated ionization potentials are in good agreement with the experimental results, which imply that the predictions of the ground-state geometries of those clusters are accurate.

  10. Calculation of the structural parameters of small cadmium selenide clusters, (CdSe)n, n = 1,2,3

    NASA Astrophysics Data System (ADS)

    Alselawe, A. I. A.; Gopir, G.; Anas, M. M.

    2016-11-01

    The structural parameters of small cadmium selenide clusters (CdSe)n, for n=1,2, and 3 were studied. The calculations were performed using the pseudopotential and planewave basis sets, within the density functional theory. These parameters for geometry optimization can be used as elementary information for further investigations. The total energy calculations for the three linear structures of (CdSe)2 showed that these isomers are close in their stability. The rhombus structure (CdSe)2 planar is more stable isomer. The bond distances for the different structures show that the distances decrease with increasing the atoms in the structure. The calculated bond angles were close to other relevant studies.

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

    NASA Astrophysics Data System (ADS)

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

    2009-05-01

    We investigate numerically and analytically the effects of conservation of total translational and angular momentum on the distribution of kinetic energy among particles in microcanonical particle systems with small number of degrees of freedom, specifically microclusters. Molecular dynamics simulations of microclusters with constant total energy and momenta, using Lennard-Jones, Morse, and Coulomb plus Born-Mayer-type potentials, show that the distribution of kinetic energy among particles can be inhomogeneous and depend on particle mass and position even in thermal equilibrium. Statistical analysis using a microcanonical measure taking into account of the additional conserved quantities gives theoretical expressions for kinetic energy as a function of the mass and position of a particle with only O(1/N2) deviation from the Maxwell-Boltzmann distribution. These expressions fit numerical results well. Finally, we propose an intuitive interpretation for the inhomogeneity of the kinetic energy distributions.

  12. Reversible capture of small molecules on bimetallaborane clusters: synthesis, structural characterization, and photophysical aspects.

    PubMed

    Bould, Jonathan; Baše, Tomáš; Londesborough, Michael G S; Oro, Luis A; Macías, Ramón; Kennedy, John D; Kubát, Pavel; Fuciman, Marcel; Polívka, Tomáš; Lang, Kamil

    2011-08-15

    Metallaborane compounds containing two adjacent metal atoms, [(PMe(2)Ph)(4)MM'B(10)H(10)] (where MM' = Pt(2), 1; PtPd, 7; Pd(2), 8), have been synthesized, and their propensity to sequester O(2), CO, and SO(2) and to then release them under pulsed and continuous irradiation are described. Only [(PMe(2)Ph)(4)Pt(2)B(10)H(10)], 1, undergoes reversible binding of O(2) to form [(PMe(2)Ph)(4)(O(2))Pt(2)B(10)H(10)] 3, but solutions of 1, 7, and 8 all quantitatively take up CO across their metal-metal vectors to form [(PMe(2)Ph)(4)(CO)Pt(2)B(10)H(10)] 4, [(PMe(2)Ph)(4)(CO)PtPdB(10)H(10)] 10, and [(PMe(2)Ph)(4)(CO)Pd(2)B(10)H(10)] 11, respectively. Crystallographically determined interatomic M-M distances and infrared CO stretching frequencies show that the CO molecule is bound progressively more weakly in the sequence {PtPt} > {PtPd} > {PdPd}. Similarly, SO(2) forms [(PMe(2)Ph)(4)(SO(2))Pt(2)B(10)H(10)] 5, [(PMe(2)Ph)(4)(SO(2))PtPdB(10)H(10)] 12, and [(PMe(2)Ph)(4)(SO(2))Pd(2)B(10)H(10)] 13 with progressively weaker binding of the SO(2) molecule. The uptake and release of gas molecules are accompanied by changes in their absorption spectra. Nanosecond transient absorption spectroscopy clearly shows that the O(2) and CO molecules are liberated from the bimetallic binding site with high quantum yields of about 0.6. For 3, in addition to dioxygen release in the triplet ground state, singlet oxygen O(2)((1)Δ(g)) was also detected with a quantum yield <0.01. In most cases, the release and rebinding of the gas molecules can be cycled with little photodegradation of the compounds. Femtosecond transient absorption spectroscopy further reveals that the photorelease of the O(2) and CO molecules, from 3 and 4 respectively, is an ultrafast process taking place on a time scale of tens of picoseconds. For SO(2), the release is even faster (<1 ps), but only in the case of mixed metal PtPd adducts, most probably because of the metal-metal bonding asymmetry in the mixed metal clusters

  13. Characterization of silicon-carbon clusters by infrared laser spectroscopy. The nu 1 band of SiC4

    NASA Technical Reports Server (NTRS)

    Van Orden, A.; Provencal, R. A.; Giesen, T. F.; Saykally, R. J.

    1995-01-01

    The nu 1 fundamental vibration of linear SiC4 has been observed by infrared diode laser spectroscopy of a supersonic cluster beam. Twenty-four rovibrational transitions were measured in the spectral region of 2094.6 to 2097.1 cm-1, the rotational temperature was 10 K. A combined least-squares fit of these transitions with previously reported microwave data yielded the following molecular constants: nu 1 = 2095.45806(37) cm-1, B" = 0.051161131(52) cm-1, and B' = 0.0509157(96) cm-1. These results are compared to vibrational spectroscopy measurements of SiC4 trapped in a solid Ar matrix and to ab initio calculations.

  14. 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.

  15. 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.

  16. Pd diffusion on MgO(1 0 0): The role of defects and small cluster mobility

    NASA Astrophysics Data System (ADS)

    Xu, Lijun; Henkelman, Graeme; Campbell, Charles T.; Jónsson, Hannes

    2006-03-01

    Density functional theory is used to explore the energy landscape of Pd atoms adsorbed on the terrace of MgO(1 0 0) and at oxygen vacancy sites. Saddle point finding methods reveal that small Pd clusters diffuse on the terrace in interesting ways. The monomer and dimer diffuse via single atom hops between oxygen sites with barriers of 0.34 eV and 0.43 eV respectively. The trimer and tetramer, however, form 3D clusters by overcoming a 2D-3D transition barrier of less than 60 meV. The trimer diffuses along the surface either by a walking or flipping motion, with comparable barriers of ca. 0.5 eV. The tetramer rolls along the terrace with a lower barrier of 0.42 eV. Soft rotational modes at the saddle point lead to an anomalously high prefactor of 1.3 × 10 14 s -1 for tetramer diffusion. This prefactor is two order of magnitude higher than for monomer diffusion, making the tetramer the fastest diffusing species on the terrace at all temperatures for which diffusion is active (above 200 K). Neutral oxygen vacancy sites are found to bind Pd monomers with a 2.63 eV stronger binding energy than the terrace. A second Pd atom, however, binds to this trapped monomer with a smaller energy of 0.56 eV, so that dimers at defects dissociate on a time scale of milliseconds at room temperature. Larger clusters bind more strongly at defects. Trimers and tetramers dissociate from monomer-bound-defects at elevated temperatures of ca. 600 K. These species are also mobile on the terrace, suggesting they are important for the ripening observed at ⩾600 K during Pd vapor deposition on MgO(1 0 0) by Haas et al. [G. Haas, A. Menck, H. Brune, J.V. Barth, J.A. Venables, K. Kern, Phys. Rev. B 61 (2000) 11105].

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

    NASA Astrophysics Data System (ADS)

    Kumar, Devendra; Banerjee, A.

    2013-05-01

    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 La1-xSrxCoO3 (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 La1-xSrxCoO3 (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.

  18. 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.

  19. 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.

  20. 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

    2010-04-08

    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.

  1. 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

  2. Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules.

    PubMed

    Feller, David

    2016-01-07

    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

  3. 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

  4. Effect of quenching temperature and size on atom movement and local structural change for small copper clusters containing 51-54 atoms during quenching processes

    NASA Astrophysics Data System (ADS)

    Zhang, L.; Fan, Q. N.

    2016-01-01

    Structural changes are sensitive to the atom number for the small size clusters. However, it is hardly predicted for the effects of quenching temperature and contained atom number on the atom movements of these clusters with the modification of a removing or adding atom. In this paper, we demonstrate the formation of many topologically non-equivalent Cu clusters containing 51-54 atoms during quenching processes by means of atomistic simulations. By modifying annealing temperature, different pathways are observed. The simulation results show that the quenching temperature has large effect on the atom movements and the scenario of the formation and growth of local structures in the clusters is greatly different for the four clusters only with one atom difference. When the quenching temperature is high, most atoms in the clusters move individually. In the meantime, changes in the atom packing can be observed in these clusters. Low quenching temperature is helpful to slow down the atom movements and form the structures on icosahedral geometry.

  5. 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.

  6. An analysis of the optimal multiobjective inventory clustering decision with small quantity and great variety inventory by applying a DPSO.

    PubMed

    Wang, Shen-Tsu; Li, Meng-Hua

    2014-01-01

    When an enterprise has thousands of varieties in its inventory, the use of a single management method could not be a feasible approach. A better way to manage this problem would be to categorise inventory items into several clusters according to inventory decisions and to use different management methods for managing different clusters. The present study applies DPSO (dynamic particle swarm optimisation) to a problem of clustering of inventory items. Without the requirement of prior inventory knowledge, inventory items are automatically clustered into near optimal clustering number. The obtained clustering results should satisfy the inventory objective equation, which consists of different objectives such as total cost, backorder rate, demand relevance, and inventory turnover rate. This study integrates the above four objectives into a multiobjective equation, and inputs the actual inventory items of the enterprise into DPSO. In comparison with other clustering methods, the proposed method can consider different objectives and obtain an overall better solution to obtain better convergence results and inventory decisions.

  7. Small RNA profiling and characterization of piRNA clusters in the adult testes of the common marmoset, a model primate.

    PubMed

    Hirano, Takamasa; Iwasaki, Yuka W; Lin, Zachary Yu-Ching; Imamura, Masanori; Seki, Naomi M; Sasaki, Erika; Saito, Kuniaki; Okano, Hideyuki; Siomi, Mikiko C; Siomi, Haruhiko

    2014-08-01

    Small RNAs mediate gene silencing by binding Argonaute/Piwi proteins to regulate target RNAs. Here, we describe small RNA profiling of the adult testes of Callithrix jacchus, the common marmoset. The most abundant class of small RNAs in the adult testis was piRNAs, although 353 novel miRNAs but few endo-siRNAs were also identified. MARWI, a marmoset homolog of mouse MIWI and a very abundant PIWI in adult testes, associates with piRNAs that show characteristics of mouse pachytene piRNAs. As in other mammals, most marmoset piRNAs are derived from conserved clustered regions in the genome, which are annotated as intergenic regions. However, unlike in mice, marmoset piRNA clusters are also found on the X chromosome, suggesting escape from meiotic sex chromosome inactivation by the X-linked clusters. Some of the piRNA clusters identified contain antisense-orientated pseudogenes, suggesting the possibility that pseudogene-derived piRNAs may regulate parental functional protein-coding genes. More piRNAs map to transposable element (TE) subfamilies when they have copies in piRNA clusters. In addition, the strand bias observed for piRNAs mapped to each TE subfamily correlates with the polarity of copies inserted in clusters. These findings suggest that pachytene piRNA clusters determine the abundance and strand-bias of TE-derived piRNAs, may regulate protein-coding genes via pseudogene-derived piRNAs, and may even play roles in meiosis in the adult marmoset testis.

  8. On the Electronic and Atomic Structures of Small Au-N(-) (N=4-14) Clusters: A Photoelectron Spectroscopy and Density-Functional Study

    SciTech Connect

    Hakkinen, Hannu; Yoon, Bokwon; Landman, Uzi; Li, Xi; Zhai, Hua-Jin; Wang, Lai S.

    2003-10-17

    We report a joint experimental and theoretical study of the electronic and atomic structures of small gold clusters with up to 14 atoms. Well-resolved photoelectron spectra were obtained for Au-N(-) (N= 1-14) at several photon energies. Even-odd alternations were observed, where the even-sized clusters (except Au-10(-)) exhibit an energy gap between the lowest binding energy peak and the rest of the spectrum, indicating that all the neutral even-sized clusters have closed shells. The Au-10(-) spectrum reveals the existence of isomers, with the ground-state cluster exhibiting an extremely high electron binding energy. Evidence of multiple isomers was also observed in the spectra of N= 4, 8, 12, and 13. The structures of the gold cluster anions in the range N= 4-14 were investigated using first-principles simulations. A striking feature of the anionic clusters in this range is the occurrence of planar ground-state structures, which were predicted in earlier theoretical studies (Hakkinen, H.; et al. Phys. Rev. Lett. 2002, 89, 033401) and observed in ion-mobility experiments (Furche, F.; et al. J. Chem. Phys. 2002, 117, 6982) and the existence of close-lying isomers. The calculated electron detachment energies and density of states were compared with the measured data, which confirmed the ground-state structures of the anions. It is found that the main isomers observed experimentally indeed consist of planar clusters up to Au-12(-), Whereas for Au-13(-) and Au-14(-) the theoretical results from three-dimensional isomers agree better with the experiment, providing further support for the 2D to 3D structural transition at Au-12(-), as concluded from previous ion mobility experiments. We also find that small neutral clusters exhibit a tendency to form two-dimensional structures up to a size of 13 atoms.

  9. 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

  10. 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.

  11. 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.

  12. Antibiotic discovery throughout the Small World Initiative: A molecular strategy to identify biosynthetic gene clusters involved in antagonistic activity.

    PubMed

    Davis, Elizabeth; Sloan, Tyler; Aurelius, Krista; Barbour, Angela; Bodey, Elijah; Clark, Brigette; Dennis, Celeste; Drown, Rachel; Fleming, Megan; Humbert, Allison; Glasgo, Elizabeth; Kerns, Trent; Lingro, Kelly; McMillin, MacKenzie; Meyer, Aaron; Pope, Breanna; Stalevicz, April; Steffen, Brittney; Steindl, Austin; Williams, Carolyn; Wimberley, Carmen; Zenas, Robert; Butela, Kristen; Wildschutte, Hans

    2017-01-22

    The emergence of bacterial pathogens resistant to all known antibiotics is a global health crisis. Adding to this problem is that major pharmaceutical companies have shifted away from antibiotic discovery due to low profitability. As a result, the pipeline of new antibiotics is essentially dry and many bacteria now resist the effects of most commonly used drugs. To address this global health concern, citizen science through the Small World Initiative (SWI) was formed in 2012. As part of SWI, students isolate bacteria from their local environments, characterize the strains, and assay for antibiotic production. During the 2015 fall semester at Bowling Green State University, students isolated 77 soil-derived bacteria and genetically characterized strains using the 16S rRNA gene, identified strains exhibiting antagonistic activity, and performed an expanded SWI workflow using transposon mutagenesis to identify a biosynthetic gene cluster involved in toxigenic compound production. We identified one mutant with loss of antagonistic activity and through subsequent whole-genome sequencing and linker-mediated PCR identified a 24.9 kb biosynthetic gene locus likely involved in inhibitory activity in that mutant. Further assessment against human pathogens demonstrated the inhibition of Bacillus cereus, Listeria monocytogenes, and methicillin-resistant Staphylococcus aureus in the presence of this compound, thus supporting our molecular strategy as an effective research pipeline for SWI antibiotic discovery and genetic characterization.

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. Formation and crystallization of silicon nanoclusters in SiN{sub x}:H films using femtosecond pulsed laser annealings

    SciTech Connect

    Korchagina, T. T. Volodin, V. A.; Chichkov, B. N.

    2010-12-15

    SiN{sub x}:H films of different compositions grown on glass and silicon substrates using plasma-chemical vapor deposition at a temperature of 380 deg. C have been subjected to pulsed laser annealings. The treatments are performed using titanium-sapphire laser radiation with a wavelength of 800 nm and a pulse duration of 30 fs. Structural changes in the films are studied using Raman spectroscopy. Amorphous silicon nanoclusters are detected in as-grown films with molar fractions of excess silicon of {approx}1/5 and larger. Conditions required for pulsed crystallization of nanoclusters were determined. According to the Raman data, no silicon clusters were detected in as-grown films with a small amount of excess silicon (x > 1.25). Pulsed treatments resulted in the formation of silicon nanoclusters 1-2 nm in size in these films.

  18. SU-E-T-163: Characterization of a Novel High Resolution 1D Silicon Monolithic Array for Small Field Commissioning and Quality Assurance

    SciTech Connect

    Bisello, F; McGlade, J; Wang, P; Kralik, J; Kosterin, P; Mooij, R; Solberg, T; Menichelli, D; Celi, J

    2015-06-15

    Purpose: To study the suitability of a novel 1D silicon monolithic array for dosimetry of small radiation fields and for QA of high dose gradient treatment modalities (IMRT and SBRT). Methods: A 1D array composed of 4 monolithic silicon modules of 64 mm length and 1 mm pixel pitch was developed by IBA Dosimetry. Measurements were carried out for 6MV and 15MV photons on two commercial different linacs (TrueBeam and Clinac iX, Varian Medical Systems, Palo Alto, CA) and for a CyberKnife G4 (Accuray Inc., Sunnyvale, CA). The 1D array was used to measure output factors (OF), profiles and off axis correction factors (OACF) for the Iris CyberKnife variable collimator (5–60 mm). In addition, dose profiles (at the isocenter plane) were measured for multiple IMRT and SBRT treatment plans and compared with those obtained using EDR2radiographic film (Carestream Health, Rochester NY), a commercial 2D diode array and with the dose distribution calculated using a commercial TPS (Eclipse, Varian Medical Systems, Palo Alto, CA). Results: Due to the small pixel pitch of the detector, IMRT and SBRT plan profiles deviate from film measurements by less than 2%. Similarly, the 1D array exhibits better performance than the 2D diode array due to the larger (7 mm) pitch of that device. Iris collimator OFs measured using the 1D silicon array are in good agreement with the commissioning values obtained using a commercial stereotactic diode as well as with published data. Maximum deviations are < 3% for the smallest field (5 and 7.5mm) and below 1% for all other dimensions. Conclusion: We have demonstrated good performances of the array for commissioning of small photon fields and in patient QA, compared with diodes and film typically used in these clinical applications. The technology compares favorably with existing commercial solutions The presenting author is founded by a Marie Curie Early Initial Training Network Fellowship of the European Communitys Seventh Framework Programme under

  19. 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.

  20. Study of the interplay between N-graphene defects and small Pd clusters for enhanced hydrogen storage via a spill-over mechanism.

    PubMed

    Rangel, E; Sansores, E; Vallejo, E; Hernández-Hernández, A; López-Pérez, P A

    2016-12-07

    The hydrogen spill-over mechanism was studied by applying Density Functional Theory. We used small palladium clusters to act as the catalyst supported on the substrate (comprised of pyridinic and pyrrolic nitrogen doped graphene), in order to study hydrogen dissociation, migration and diffusion. Charge transfer and strong binding between the catalyst and the substrate lead to dissociated states of H2 and prevent clusters from detaching and coalescing. In dissociated cases of H2 on Pd clusters, energy barriers below 0.6 eV were found. Likewise, concerning hydrogen migration from the catalyst to the substrate, energy barrier values of 0.8 eV (pyridinic defect) and 0.5 eV (pyrrolic defect) were apparent in the case of the Pd4 cluster at full hydrogen saturation. This indicates that hydrogen dissociation and migration may occur spontaneously at room temperature. This result shows that the interaction between the defects and the small metal clusters may explain the role that defects play in hydrogen migration from the catalyst to the substrate. Subsequently, it was found that thermal desorption does not limit chemisorbed hydrogen diffusion on the substrate. This work may thus help to determine experimental strategies with the capacity to enhance hydrogen storage.

  1. Global minimum structures, stability and electronic properties of small NixSny (x + y ≤ 5) bimetallic clusters; a DFT study

    NASA Astrophysics Data System (ADS)

    Sosa-Hernández, Elisa Marina; Montejano-Carrizales, Juan Martin; Alvarado-Leyva, Pedro Gilberto

    2016-10-01

    We report DFT calculations about the global minimum structures, stability and electronic properties of small free Ni x Sn y nanoalloys ( x + y ≤ 5), by using the free SIESTA code. Our results show that the optimized structures of these binary nanoalloys prefer geometries with high coordination and show significant variations as compared to lower energies structures of the pure clusters. The excess energy reveals a favorable mixing of the constituent atoms for all the clusters studied here. The electronic behavior is analyzed through the ionization potential, electron affinity and hardness.

  2. Four-wave mixing and octave-spanning supercontinuum generation in a small core hydrogenated amorphous silicon fiber pumped in the mid-infrared.

    PubMed

    Shen, L; Healy, N; Xu, L; Cheng, H Y; Day, T D; Price, J H V; Badding, J V; Peacock, A C

    2014-10-01

    An octave-spanning supercontinuum is generated in a hydrogenated amorphous silicon core fiber when pumped in the mid-infrared regime. The broadband wavelength conversion which extends from the edge of the telecommunications band into the mid-infrared (1.64-3.37 μm) is generated by four-wave mixing (FWM) and subsequent pulse break-up, facilitated by the high material nonlinear figure of merit and the anomalous dispersion of the relatively small 1.7 μm diameter core fiber. The FWM sidebands and corresponding supercontinuum can be tuned through the pump parameters, and show good agreement with the predicted phase-matching curves for the fiber.

  3. The Hueckel Model for Small Metal Clusters. 4. Orbital Properties and Cohesive Energies for Model Clusters of Up to Several Hundred Atoms

    DTIC Science & Technology

    1989-12-01

    Cohesive Energies for Model Clusters of Up to Several Hundred Atoms by D. M. Lindsay, Youqi Wang and Thomas F. George Prepared for Publication in... Wang , Thomas F. George 13a. TYPE OF REPORT 13b. TIME COVERED 114. DATE OF REPORT (Year, Month, Day) 15. PAGE COUNT FROM TO December 1989 34 16... Wang y ........ Department of Chemistry California Institute of Technology Pasadena, California 91125 Dist Thomas F. George (hi Departments of Chemistry

  4. Studies of the formation, chemical reactivity, and properties of small clusters: Application to an understanding of aerosol formation and heterogeneous chemistry

    SciTech Connect

    Castleman, A.W. Jr.

    1990-01-01

    The small cluster program involves (1) studies of reactions related to formation and growth of heteromolecular clusters and their thermochemical properties, (2) studies of photoinitiated processes in clusters, (3) investigations related to heterogeneous reactions including the influence of reaction centers on the interconversion, and (4) theoretical calculations of properties, dynamics, and structure. A major thrust of the work during the past year has been devoted to a study of the role of ionization and the presence of ions on reactions and energetics. During the past few months, particular attention has been paid to systems having varying proton affinities. From the data, we can determine the influence of these values on the nature of the reactions and ascertain the ultimate chemical nature of the ionization center formed as a result of the reactions. 83 refs., 12 figs., 2 tabs.

  5. 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.

  6. 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

  7. Silicone metalization

    SciTech Connect

    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.

  8. Silicone metalization

    SciTech Connect

    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.

  9. Internal gettering by metal alloy clusters

    DOEpatents

    Buonassisi, Anthony; Heuer, Matthias; Istratov, Andrei A.; Pickett, Matthew D.; Marcus, Mathew A.; Weber, Eicke R.

    2010-07-27

    The present invention relates to the internal gettering of impurities in semiconductors by metal alloy clusters. In particular, intermetallic clusters are formed within silicon, such clusters containing two or more transition metal species. Such clusters have melting temperatures below that of the host material and are shown to be particularly effective in gettering impurities within the silicon and collecting them into isolated, less harmful locations. Novel compositions for some of the metal alloy clusters are also described.

  10. Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra.

    PubMed

    Ratsch, C; Fielicke, A; Kirilyuk, A; Behler, J; von Helden, G; Meijer, G; Scheffler, M

    2005-03-22

    The far-infrared vibrational spectra for charged vanadium clusters with sizes of 3-15 atoms have been measured using infrared multiple photon dissociation of Vn+Ar-->Vn(+)+Ar. Using density-functional theory calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and metastable geometries of such clusters. Comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic structures. In several cases, a unique atomic structure can be identified, while in other cases our calculations suggest the presence of multiple isomers.

  11. Extracting magnetic cluster size and its distributions in advanced perpendicular recording media with shrinking grain size using small angle x-ray scattering

    NASA Astrophysics Data System (ADS)

    Mehta, Virat; Wang, Tianhan; Ikeda, Yoshihiro; Takano, Ken; Terris, Bruce D.; Wu, Benny; Graves, Catherine; Dürr, Hermann A.; Scherz, Andreas; Stöhr, Jo; Hellwig, Olav

    2015-05-01

    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 L3 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.

  12. 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.

  13. Assessment of density functional theory optimized basis sets for gradient corrected functionals to transition metal systems: the case of small Nin (nclusters.

    PubMed

    López Arvizu, Gregorio; Calaminici, Patrizia

    2007-05-21

    Density functional calculations have been performed for small nickel clusters, Ni(n), Ni(n) (+), and Ni(n)(-) (nsmall nickel clusters and that the structural assignment of these systems can be performed, with a good resolution, over the ionization potential.

  14. 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.

  15. 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.

  16. 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.

  17. 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

  18. Formation of silicon nanowire packed films from metallurgical-grade silicon powder using a two-step metal-assisted chemical etching method

    NASA Astrophysics Data System (ADS)

    Ouertani, Rachid; Hamdi, Abderrahmen; Amri, Chohdi; Khalifa, Marouan; Ezzaouia, Hatem

    2014-10-01

    In this work, we use a two-step metal-assisted chemical etching method to produce films of silicon nanowires shaped in micrograins from metallurgical-grade polycrystalline silicon powder. The first step is an electroless plating process where the powder was dipped for few minutes in an aqueous solution of silver nitrite and hydrofluoric acid to permit Ag plating of the Si micrograins. During the second step, corresponding to silicon dissolution, we add a small quantity of hydrogen peroxide to the plating solution and we leave the samples to be etched for three various duration (30, 60, and 90 min). We try elucidating the mechanisms leading to the formation of silver clusters and silicon nanowires obtained at the end of the silver plating step and the silver-assisted silicon dissolution step, respectively. Scanning electron microscopy (SEM) micrographs revealed that the processed Si micrograins were covered with densely packed films of self-organized silicon nanowires. Some of these nanowires stand vertically, and some others tilt to the silicon micrograin facets. The thickness of the nanowire films increases from 0.2 to 10 μm with increasing etching time. Based on SEM characterizations, laser scattering estimations, X-ray diffraction (XRD) patterns, and Raman spectroscopy, we present a correlative study dealing with the effect of the silver-assisted etching process on the morphological and structural properties of the processed silicon nanowire films.

  19. 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.

  20. 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.

  1. Cluster-size entropy in the Axelrod model of social influence: small-world networks and mass media.

    PubMed

    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 S(c), 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 S(c)(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 q(c) 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.

  2. 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.

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Carbonitriding of silicon using plasma focus device

    SciTech Connect

    Jabbar, S.; Khan, I. A.; Ahmad, R.; Zakaullah, M.; Pan, J. S.

    2009-03-15

    Carbonitride thin films have been deposited on silicon substrate by the irradiation of energetic nitrogen ions emanated from dense plasma focus device. The carbon ions are ablated by the irradiation of relativistic electrons from the insert material (graphite) placed at the anode tip. The x-ray diffraction analysis demonstrates that a polycrystalline thin film consisting of various compounds such as Si{sub 3}N{sub 4}, SiC, and C{sub 3}N{sub 4} is formed on the silicon (100) substrate. Crystallinity of different compounds decreases with the increase in angular positions (0 deg., 10 deg., and 20 deg. ). Raman spectroscopy shows the appearance of graphitic and disordered bands with silicon nitride and silicon carbide indicating the formation of carbonitride. Raman spectra also indicate that broadening of bands increases with the increase in focus deposition shots, leading to the amorphization of the thin film. The amorphization of the thin films depends on the ion energy flux as well as on the sample angular position. The scanning electron microscopy exhibits the damaging of the substrate surface at 0 deg. angular position. The microstructure shows the tubular shape for higher ion dose (40 focus shots). At 10 deg. angular position, a two phase phenomenon is observed with the ordered phase in the solid solution. A smooth and uniform surface morphology showing a small cluster is observed for the 20 deg. angular position.

  9. 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

  10. 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.

  11. Analysis of copper-rich precipitates in silicon: Chemical state, gettering, and impact on multicrystalline silicon solar cell material

    NASA Astrophysics Data System (ADS)

    Buonassisi, Tonio; Marcus, Matthew A.; Istratov, Andrei A.; Heuer, Matthias; Ciszek, Theodore F.; Lai, Barry; Cai, Zhonghou; Weber, Eicke R.

    2005-03-01

    In this study, synchrotron-based x-ray absorption microspectroscopy (μ-XAS) is applied to identify 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, and a segregation coefficient is determined from experimental data to be at least (1-2)×103. Additionally, μ-XAS data directly demonstrate 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.

  12. 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.

  13. Study of NH stretching vibrations in small ammonia clusters by infrared spectroscopy in He droplets and ab initio calculations

    SciTech Connect

    Slipchenko, Mikhail N; Sartakov, Boris G; Vilesov, Andrey F; Xantheas, Sotiris S

    2007-08-09

    Infrared spectra of the NH stretching vibrations of (NH3)n clusters (n=2-4) have been obtained using the helium droplet isolation technique and first principles electronic structure anharmonic calculations. The measured spectra exhibit well-resolved bands, which have been assigned to the v1, v3, and 2v4 modes of the ammonia fragments in the clusters. The formation of a hydrogen bond in ammonia dimers leads to an increase of the infrared intensity by about a factor of four. In the larger clusters the infrared intensity per hydrogen bond is close to the one for dimers and approaches the value in the NH3 crystal. The intensity of the 2v4 overtone band in the trimer and tetramer increases by a factor of 10 relative to that in the monomer and dimer, and is comparable to the intensity of the v1 and v3 fundamental bands in larger clusters. This indicates the onset of the strong anharmonic coupling of the 2v4 and v1 modes in larger clusters. The experimental assignments are compared to the ones obtained from first principles electronic structure anharmonic calculations for the dimer and trimer clusters. The anharmonic calculations were performed at the Møller-Plesset (MP2) level of electronic structure theory and were based on a second-order perturbative evaluation of rovibrational parameters and their effects on the vibrational spectra and average structures. In general there is excellent (<20 cm-1) agreement between the experimentally measured band origins for the N-H stretching frequencies and the calculated anharmonic vibrational frequencies. However, the calculations were found to overestimate the infrared intensities in clusters by about a factor of four. This work was supported by the Office of Basic Energy Sciences of the Department of Energy, in part by the Chemical Sciences program and in part by the Engineering and Geosciences

  14. 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.

  15. 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.

  16. 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.

  17. Investigation of Metal and Metal Oxide Clusters Small Enough to Constitute the Critical Size for Gas Phase Nucleation in Combustion Processes.

    DTIC Science & Technology

    1980-11-01

    contract a variety of techniques have been employed to study the properties of small atomic and molecular clusters formed in the gas phase via...an inert carrier gas (e.g. helium), or as a mixing process using a hot condensable (e.g. lead, s-ilver, copper, indium or bismuth) and a cold carrier... gas (e.g. argon, j DD 0" 1473 EDITION OF I NOV81 IS OBSOLETE NS/N 0102-014736601 I SECURITY CLASSIFICATION OF THIS PAGE (U~h.. De Sneered) S’",A

  18. 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

  19. 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.

  20. Non-thermal plasma synthesis and passivation of luminescent silicon nanocrystals

    NASA Astrophysics Data System (ADS)

    Mangolini, Lorenzo

    A novel reactor for the controlled synthesis of small silicon nanocrystals has been developed. A non-thermal plasma is generated in a quartz tube through which a silane containing mixture is flown, resulting in the nucleation and growth of silicon nanoparticles. Given the short residence time in the reactor (<10 ms), very small crystallites are produced, and quantum confinement effects lead to the observation of intense visible photoluminescence when the particles are excited by UV irradiation. The system is capable of producing up to 50 mg/hr of luminescent powder. The mechanism leading to the formation of small crystallites has been investigated by studying the interaction of the silicon cluster with the surrounding plasma, in particular with argon ions and with atomic hydrogen. Ion and atomic hydrogen densities have been experimentally measured. The particle temperature exceeds the background gas temperature of approximately 100 K, and the instantaneous temperature of very small clusters exceeds the gas temperature of several hundreds of degrees. This behavior likely leads to the formation of high quality crystals. As-produced silicon nanocrystals have a hydrogen-terminated surface, which is an ideal chemical configuration for grafting alkenes onto the particle surface. Liquid phase treatment of plasma-produced silicon nanocrystals with 1-dodecene leads to the synthesis of a clear and stable colloidal dispersion of silicon particles. Fluorescent quantum yields exceeding 60% have been measured for silicon inks with a peak emission wavelength around 800 run. This is the highest ensemble quantum yield ever reported for the case of silicon. The disadvantages of the liquid phase passivation scheme, long reaction time and the use of solvents, are overcome by using the in-flight plasma initiated passivation scheme described in this thesis. Various molecules have been successfully reacted with the silicon crystals in the gas-phase, and a silicon ink can be readily

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

    PubMed Central

    Chen, Xiaodong; Khajeh, Jahan Ali; Ju, Jeong Ho; Gupta, Yogesh K.; Stanley, Christopher B.; Do, Changwoo; Heller, William T.; Aggarwal, Aneel K.; Callaway, David J. E.; Bu, Zimei

    2015-01-01

    The cell adhesion molecule CD44 regulates diverse cellular functions, including cell-cell and cell-matrix interaction, cell motility, migration, differentiation, and growth. In cells, CD44 co-localizes with the membrane-cytoskeleton adapter protein Ezrin that links the CD44 assembled receptor signaling complexes to the cytoskeletal actin network, which organizes the spatial and temporal localization of signaling events. Here we report that the cytoplasmic tail of CD44 (CD44ct) is largely disordered. Upon binding to the signaling lipid phosphatidylinositol 4,5-bisphosphate (PIP2), CD44ct clusters into aggregates. Further, contrary to the generally accepted model, CD44ct does not bind directly to the FERM domain of Ezrin or to the full-length Ezrin but only forms a complex with FERM or with the full-length Ezrin in the presence of PIP2. Using contrast variation small angle neutron scattering, we show that PIP2 mediates the assembly of a specific heterotetramer complex of CD44ct with Ezrin. This study reveals the role of PIP2 in clustering CD44 and in assembling multimeric CD44-Ezrin complexes. We hypothesize that polyvalent electrostatic interactions are responsible for the assembly of CD44 clusters and the multimeric PIP2-CD44-Ezrin complexes. PMID:25572402

  2. 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.

  3. 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.

  4. Matrix IR spectra and quantum-chemical calculations of the products of small nickel cluster interactions with water molecules

    NASA Astrophysics Data System (ADS)

    Serebrennikov, L. V.; Dalvyatshin, D. I.; Golovkin, A. V.

    2010-12-01

    Reactions of Ni n clusters with water molecules were studied by IR spectroscopy in inert matrices and quantum chemistry methods. The geometric configurations, total energies, and vibrational frequencies of all the possible Ni2(H2O) and Ni3(H2O) isomers were calculated. For both systems, the main minima and transition states were found. Water was shown to dissociate to hydrogen and hydroxyl in the reactions, and, in all the complexes formed, hydrogen is situated in the bridge position on the Ni-Ni bond.

  5. 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

  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

    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.

  7. 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.

  8. 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.

  9. 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

  10. 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

    2013-03-06

    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.

  11. 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.

  12. Understanding the site selectivity in small-sized neutral and charged Al(n) (4 ≤ N ≤ 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption.

    PubMed

    Das, Susanta; Pal, Sourav; Krishnamurty, Sailaja

    2013-09-12

    Aluminum clusters are now technologically important due to their high catalytic activity. Our present study on the small-sized aluminum clusters applies density functional theory (DFT)-based reactivity descriptors to identify potential sites for adsorption and eventual chemical reaction. Depending on symmetry, susceptibility of various type of reactive sites within a cluster toward an impending electrophilic and/or nucleophilic attack is predicted using the reactivity descriptors. In addition, the study devises general rules as to how the size, shape, and charge of the cluster influences the number of available sites for an electrophilic and/or nucleophilic attack. The predictions by reactivity descriptors are validated by performing an explicit adsorption of water molecule on Al clusters with four atoms. The adsorption studies demonstrate that the most stable water-cluster complex is obtained when the molecule is adsorbed through an oxygen atom on the site with the highest relative electrophilicity.

  13. Exploring structural properties of small carbon clusters Cn (n = 1, 2, 3) using molecular mechanics and energy minimization

    NASA Astrophysics Data System (ADS)

    Miswan, M. A.; Gopir, G.; Anas, M. M.

    2016-11-01

    Geometry optimization is one of the most widely used methods to study in carbon cluster Cn to understand its structural properties. The total energy for each of the structures was calculated using Octopus software with conjugate gradient Broyden-Fletcher-Goldfarb-Shanno (CG-BFGS). Our calculation and other studies indicate that the linear forms are the most stable structures. However, the C3 isomers have equal probability to form, as the differences in our calculation of total energy are statistically insignificant. Despite there are two cohort of total energy, the calculations are acceptable due to the energy ratio between C3 to C2 and C2 to C1 are comparable to others work. Meanwhile, the bond properties of the C2 and C3 bonds also gives significant difference between our work and previous study.

  14. Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3-9) and their anions.

    PubMed

    Hou, Liyuan; Yang, Jucai; Liu, Yuming

    2017-04-01

    The structures and properties of Ho-doped Si clusters, including their adiabatic electron affinities (AEAs), simulated photoelectron spectra (PESs), stabilities, magnetic moments, and charge-transfer characteristics, were systematically investigated using four density-functional methods. The results show that the double-hybrid functional (which includes an MP2 correlation component) can accurately predict the ground-state structure and properties of Ho-doped Si clusters. The ground-state structures of HoSi n (n = 3-9) are sextuplet electronic states. The structures of these Ho-doped Si clusters (aside from HoSi7) are substitutional. The ground-state structures of HoSi n(-) are quintuplet electronic states. Their predicted AEAs are in excellent agreement with the experimental ones. The mean absolute error in the theoretical AEAs of HoSi n (n = 4-9) is only 0.04 eV. The simulated PESs for HoSi n(-) (n = 5-9) are in good agreement with the experimental PESs. Based on its simulated PES and theoretical AEA, we reassigned the experimental PES of HoSi4(-) and obtained an experimental AEA of 2.2 ± 0.1 eV. The dissociation energies of Ho from HoSi n and HoSi n(-) (n = 3-9) were evaluated to test the relative stabilities of the clusters. HOMO-LUMO gap analysis indicated that doping the Si clusters with the rare-earth metal atom significantly increases their photochemical reactivity. Natural population analysis showed that the magnetic moments of HoSi n (n = 3-9) and their anions derive mainly from the Ho atom. It was also found that the magnetic moments of Ho in the HoSi n clusters are larger than the magnetic moment of an isolated Ho atom.

  15. AlCoCrCuFeNi high entropy alloy cluster growth and annealing on silicon: A classical molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Xie, Lu; Brault, Pascal; Thomann, Anne-Lise; Bauchire, Jean-Marc

    2013-11-01

    Molecular dynamics simulations are carried out for describing deposition and annealing processes of AlCoCrCuFeNi high entropy alloy (HEA) thin films. Deposition results in the growth of HEA clusters. Further annealing between 300 K and 1500 K leads to a coalescence phenomenon, as described by successive jump in the root mean square displacement of atoms. The simulated X-ray diffraction patterns during annealing reproduces the main feature of the experiments: a phase transition of the cluster structure from bcc to fcc.

  16. Crystalline silicon growth in nickel/a-silicon bilayer

    SciTech Connect

    Mohiddon, Md Ahamad; Naidu, K. Lakshun; Dalba, G.; Rocca, F.; Krishna, M. Ghanashyam

    2013-02-05

    The effect of substrate temperature on amorphous Silicon crystallization, mediated by metal impurity is reported. Bilayers of Ni(200nm)/Si(400nm) are deposited on fused silica substrate by electron beam evaporator at 200 and 500 Degree-Sign C. Raman mapping shows that, 2 to 5 micron size crystalline silicon clusters are distributed over the entire surface of the sample. X-ray diffraction and X-ray absorption spectroscopy studies demonstrate silicon crystallizes over the metal silicide seeds and grow with the annealing temperature.

  17. Monte Carlo Simulation of Ion Trajectories of Reacting Chemical Systems: Mobility of Small Water Clusters in Ion Mobility Spectrometry

    NASA Astrophysics Data System (ADS)

    Wissdorf, Walter; Seifert, Luzia; Derpmann, Valerie; Klee, Sonja; Vautz, Wolfgang; Benter, Thorsten

    2013-04-01

    For the comprehensive simulation of ion trajectories including reactive collisions at elevated pressure conditions, a chemical reaction simulation (RS) extension to the popular SIMION software package was developed, which is based on the Monte Carlo statistical approach. The RS extension is of particular interest to SIMION users who wish to simulate ion trajectories in collision dominated environments such as atmospheric pressure ion sources, ion guides (e.g., funnels, transfer multi poles), chemical reaction chambers (e.g., proton transfer tubes), and/or ion mobility analyzers. It is well known that ion molecule reaction rate constants frequently reach or exceed the collision limit obtained from kinetic gas theory. Thus with a typical dwell time of ions within the above mentioned devices in the ms range, chemical transformation reactions are likely to occur. In other words, individual ions change critical parameters such as mass, mobility, and chemical reactivity en passage to the analyzer, which naturally strongly affects their trajectories. The RS method simulates elementary reaction events of individual ions reflecting the behavior of a large ensemble by a representative set of simulated reacting particles. The simulation of the proton bound water cluster reactant ion peak (RIP) in ion mobility spectrometry (IMS) was chosen as a benchmark problem. For this purpose, the RIP was experimentally determined as a function of the background water concentration present in the IMS drift tube. It is shown that simulation and experimental data are in very good agreement, demonstrating the validity of the method.

  18. Monte Carlo simulation of ion trajectories of reacting chemical systems: mobility of small water clusters in ion mobility spectrometry.

    PubMed

    Wissdorf, Walter; Seifert, Luzia; Derpmann, Valerie; Klee, Sonja; Vautz, Wolfgang; Benter, Thorsten

    2013-04-01

    For the comprehensive simulation of ion trajectories including reactive collisions at elevated pressure conditions, a chemical reaction simulation (RS) extension to the popular SIMION software package was developed, which is based on the Monte Carlo statistical approach. The RS extension is of particular interest to SIMION users who wish to simulate ion trajectories in collision dominated environments such as atmospheric pressure ion sources, ion guides (e.g., funnels, transfer multi poles), chemical reaction chambers (e.g., proton transfer tubes), and/or ion mobility analyzers. It is well known that ion molecule reaction rate constants frequently reach or exceed the collision limit obtained from kinetic gas theory. Thus with a typical dwell time of ions within the above mentioned devices in the ms range, chemical transformation reactions are likely to occur. In other words, individual ions change critical parameters such as mass, mobility, and chemical reactivity en passage to the analyzer, which naturally strongly affects their trajectories. The RS method simulates elementary reaction events of individual ions reflecting the behavior of a large ensemble by a representative set of simulated reacting particles. The simulation of the proton bound water cluster reactant ion peak (RIP) in ion mobility spectrometry (IMS) was chosen as a benchmark problem. For this purpose, the RIP was experimentally determined as a function of the background water concentration present in the IMS drift tube. It is shown that simulation and experimental data are in very good agreement, demonstrating the validity of the method.

  19. Single crystalline mesoporous silicon nanowires

    SciTech Connect

    Hochbaum, Allon; Dargas, Daniel; Hwang, Yun Jeong; Yang, Peidong

    2009-08-18

    Herein we demonstrate a novel electroless etching synthesis of monolithic, single-crystalline, mesoporous silicon nanowire arrays with a high surface area and luminescent properties consistent with conventional porous silicon materials. The photoluminescence of these nanowires suggest they are composed of crystalline silicon with small enough dimensions such that these arrays may be useful as photocatalytic substrates or active components of nanoscale optoelectronic devices. A better understanding of this electroless route to mesoporous silicon could lead to facile and general syntheses of different narrow bandgap semiconductor nanostructures for various applications.

  20. 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.

  1. A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2-4) with CH3S and CH2 radicals

    NASA Astrophysics Data System (ADS)

    Blaško, Martin; Rajský, Tomáš; Urban, Miroslav

    2017-03-01

    We compare DFT binding energies (BEs) of Au and small gold clusters interacting with CH3S and CH2 ligands (Aun-L complexes, n = 1-4). The spin state and the binding mechanism in Aun-L varies with the participation of singly occupied non-bonding orbitals or doubly occupied lone-pair orbitals of a ligand and on the number of atoms (even or odd) of Aun. The highest BE, 354 kJ/mol, exhibits the Au3-CH2 complex with the covalent bond in which participate two singly occupied orbitals of the triplet state of CH2. With CH3S the highest BE (277 kJ/mol) is calculated for Au3-SCH3 with the single Au-S bond.

  2. Thermal Diffusion Dynamic Behavior of Two-Dimensional Ag-SMALL Clusters on Ag(1 1 1) Surface

    NASA Astrophysics Data System (ADS)

    Zakirur-Rehman; Hayat, Sardar Sikandar

    2015-07-01

    In this paper, the thermal diffusion behavior of small two-dimensional Ag-islands on Ag(1 1 1) surface has been explored using molecular dynamics (MD) simulations. The approach is based on semi-empirical potentials. The key microscopic processes responsible for the diffusion of Ag1-5 adislands on Ag(1 1 1) surface are identified. The hopping and zigzag concerted motion along with rotation are observed for Ag one-atom to three-atom islands while single-atom and multi-atom processes are revealed for Ag four-atom and five-atom islands, during the diffusion on Ag(1 1 1) surface. The same increasing/decreasing trend in the diffusion coefficient and effective energy barrier is observed in both the self learning kinetic Monte Carlo (SLKMC) and MD calculations, for the temperature range of 300-700 K. An increase in the value of effective energy barrier is noticed with corresponding increase in the number of atoms in Ag-adislands. A reasonable linear fit is observed for the diffusion coefficient for studied temperatures (300, 500 and 700 K). For the observed diffusion mechanisms, our findings are in good agreement with ab initio density-functional theory (DFT) calculations for Al/Al(1 1 1) while the energy barrier values are in same range as the experimental values for Cu/Ag(1 1 1) and the theoretical values using ab initio DFT supplemented with embedded-atom method for Ag/Ag(1 1 1).

  3. Characterization of silicon-carbon clusters by infrared laser spectroscopy: the nu 3(sigma u) band of linear Si2C3

    NASA Technical Reports Server (NTRS)

    Van Orden, A.; Giesen, T. F.; Provencal, R. A.; Hwang, H. J.; Saykally, R. J.

    1994-01-01

    The nu 3(sigma u) fundamental vibration of 1 sigma g+ Si2C3 has been observed using a laser vaporization-supersonic cluster beam-diode laser spectrometer. Forty rovibrational transitions were measured in the range of 1965.8 to 1970.9 cm-1 with a rotational temperature of 10-15 K. A least-squares fit of these transitions yielded the following molecular constants: nu 3(sigma u)=1968.188 31(18) cm-1, B"=0.031 575 1(60) cm-1, and B'=0.031 437 4(57) cm-1. These results are in excellent agreement with recent Fourier transform infrared (FTIR) measurements of Si2C3 trapped in a solid Ar matrix [J. Chem. Phys. 100, 181(1994)] and with ab initio calculations [J. Chem. Phys. 100, 175 (1994)] which suggest cumulenic-like bonding for Si2C3, analogous to the isovalent C5 carbon cluster.

  4. Fracture toughness of silicon

    NASA Technical Reports Server (NTRS)

    Chen, C. P.; Leipold, M. H.

    1980-01-01

    The paper presents a study to determine the fracture toughness and to characterize fracture modes of silicon as a function of the orientation of single-crystal and polycrystalline material. It is shown that bar specimens cracked by Knoop microhardness indentation and tested to fracture under four-point bending at room temperature were used to determine the fracture toughness values. It is found that the lowest fracture toughness value of single crystal silicon was 0.82 MN/m to the 3/2 in the 111 plane type orientation, although the difference in values in the 111, 110, and 100 planes was small.

  5. 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

  6. 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.

  7. Microgravity silicon zoning investigation

    NASA Technical Reports Server (NTRS)

    Kern, E. L.; Gill, G. L., Jr.

    1985-01-01

    The flow instabilities in floating zones of silicon were investigated and methods for investigation of these instabilities in microgravity were defined. Three principal tasks were involved: (1) characterization of the float zone in small diameter rods; (2) investigation of melt flow instabilities in circular melts in silicon disks; and (3) the development of a prototype of an apparatus that could be used in near term space experiments to investigate flow instabilities in a molten zone. It is shown that in a resistance heated zoner with 4 to 7 mm diameter silicon rods that the critical Marangoni number is about 1480 compared to a predicted value of 14 indicative that viable space experiments might be performed. The prototype float zone apparatus is built and specifications are prepared for a flight zoner should a decision be reached to proceed with a space flight experimental investigation.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

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

    PubMed Central

    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. PMID:24032010

  14. Burkholderia pseudomallei Type III Secretion System Cluster 3 ATPase BsaS, a Chemotherapeutic Target for Small-Molecule ATPase Inhibitors

    PubMed Central

    Gong, Lan; Lai, Shu-Chin; Treerat, Puthayalai; Prescott, Mark; Adler, Ben

    2015-01-01

    Melioidosis is an infectious disease of high mortality for humans and other animal species; it is prevalent in tropical regions worldwide. The pathogenesis of melioidosis depends on the ability of its causative agent, the Gram-negative bacterium Burkholderia pseudomallei, to enter and survive in host cells. B. pseudomallei can escape from the phagosome into the cytosol of phagocytic cells where it replicates and acquires actin-mediated motility, avoiding killing by the autophagy-dependent process, LC3 (microtubule-associated protein light chain 3)-associated phagocytosis (LAP). The type III secretion system cluster 3 (TTSS3) facilitates bacterial escape from phagosomes, although the mechanism has not been fully elucidated. Given the recent identification of small-molecule inhibitors of the TTSS ATPase, we sought to determine the potential of the predicted TTSS3 ATPase, encoded by bsaS, as a target for chemotherapeutic treatment of infection. A B. pseudomallei bsaS deletion mutant was generated and used as a control against which to assess the effect of inhibitor treatment. Infection of RAW 264.7 cells with wild-type bacteria and subsequent treatment with the ATPase inhibitor compound 939 resulted in reduced intracellular bacterial survival, reduced escape from phagosomes, and increased colocalization with both LC3 and the lysosomal marker LAMP1 (lysosome-associated membrane protein 1). These changes were similar to those observed for infection of RAW 264.7 cells with the bsaS deletion mutant. We propose that treatment with the ATPase inhibitor compound 939 decreased intracellular bacterial survival through a reduced ability of bacteria to escape from phagosomes and increased killing via LAP. Therefore, small-molecule inhibitors of the TTSS3 ATPase have potential as therapeutic treatments against melioidosis. PMID:25605762

  15. Excision repair in xeroderma pigmentosum group C but not group D is clustered in a small fraction of the total genome.

    PubMed

    Karentz, D; Cleaver, J E

    1986-05-01

    DNA repair in xeroderma pigmentosum complementation groups C and D occurs at a low level. Measurements of pyrimidine dimers remaining in bulk DNA from the whole genome indicated very little excision in either complementation group. The repair sites in group C cells were, however, clustered together in small regions of the genome which appeared to be mended nearly as efficiently as the whole genome is mended in normal cells, while repair in group D cells was randomly distributed. Growth of normal cells in cycloheximide or 3-aminobenzamide neither inhibited repair nor altered the distribution of repair sites. Growth of normal cells in novobiocin or aphidicolin inhibited excision but repair remained randomly distributed. On the basis of these observations, and consideration of other cellular features of group C and D, we suggest that group C may represent a mutation which results in a low level of repair enzymes with normal function. Group D, on the other hand, may represent a mutation resulting in functionally defective repair enzymes.

  16. 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.

  17. 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.

  18. Contamination in electron observations of the silicon detector on board Cluster/RAPID/IES instrument in Earth's radiation belts and ring current

    NASA Astrophysics Data System (ADS)

    Kronberg, E. A.; Rashev, M. V.; Daly, P. W.; Shprits, Y. Y.; Turner, D. L.; Drozdov, A.; Dobynde, M.; Kellerman, A. C.; Fritz, T. A.; Pierrard, V.; Borremans, K.; Klecker, B.; Friedel, R.

    2016-06-01

    Since more than 15 years, the Cluster mission passes through Earth's radiation belts at least once every 2 days for several hours, measuring the electron intensity at energies from 30 to 400 keV. These data have previously been considered not usable due to contamination caused by penetrating energetic particles (protons at >100 keV and electrons at >400 keV). In this study, we assess the level of distortion of energetic electron spectra from the Research with Adaptive Particle Imaging Detector (RAPID)/Imaging Electron Spectrometer (IES) detector, determining the efficiency of its shielding. We base our assessment on the analysis of experimental data and a radiation transport code (Geant4). In simulations, we use the incident particle energy distribution of the AE9/AP9 radiation belt models. We identify the Roederer L values, L⋆, and energy channels that should be used with caution: at 3≤L⋆≤4, all energy channels (40-400 keV) are contaminated by protons (≃230 to 630 keV and >600 MeV) at L⋆≃1 and 4-6, the energy channels at 95-400 keV are contaminated by high-energy electrons (>400 keV). Comparison of the data with electron and proton observations from RBSP/MagEIS indicates that the subtraction of proton fluxes at energies ≃ 230-630 keV from the IES electron data adequately removes the proton contamination. We demonstrate the usefulness of the corrected data for scientific applications.

  19. High resolution infrared spectroscopy of slit-jet cooled transient molecules: From van der Waals clusters, to hydrogen bound dimers, to small organic radicals

    NASA Astrophysics Data System (ADS)

    Davis, Scott Robert

    2000-10-01

    This dissertation describes high resolution (<0.0005 cm-1 ), high sensitivity (absorbance sensitivity ~2 × 10 -6 per root Hz), direct absorption, infrared laser spectroscopy of transient molecules formed in a slit supersonic expansion. A series of molecular species, ranging from weakly bound van der Waals clusters, through hydrogen bound dimers, to a group of small organic free radicals are investigated. The advantages provided by the combination of a high optical resolution and the rotational and translational cooling of a slit supersonic expansion are exploited to probe an array of spectroscopic and dynamic phenomena. Investigations which probe the v = 1 <-- 0 vibrational transition for the hydrogen halides DF and HCl sequentially clustered with one through three Ar atoms are presented. Vibrational redshifts and rotational constants are compared with theoretical calculations on accurate pairwise additive potentials, providing insight into the importance of many body terms. Near-ir spectroscopic investigations of the hydrogen bond prototype (HF) 2 and it isotopomer (DF)2 are also presented. For both isotopomers, all four, large amplitude intermolecular vibrations are observed as combination bands built on top of intramolecular excitation. In addition to vibrational energies, mode specific vibrational predissociation rates, interconversion tunneling rates, and rotational constants are reported. Comparison with full 6-D quantum calculations provide an unprecedented test of trial hydrogen bonding potential energy surfaces. A novel high-intensity source of jet-cooled molecular radicals and ions is also described based on the combination of (i)slit supersonic expansions with (ii)electric discharges. Confinement of the discharge to a region just prior to supersonic expansion results in efficient rotational cooling of molecular radicals. Infrared studies of methyl, ethyl, allyl, and cyclopropyl are presented. Resolution of fine and hyperfine structure provides

  20. Structural and electronic properties of Si(n), Si(n)-, and PSi(n-1) clusters (2 < or = n < or = 13): Theoretical investigation based on ab initio molecular orbital theory.

    PubMed

    Nigam, Sandeep; Majumder, Chiranjib; Kulshreshtha, S K

    2006-08-21

    The geometric and electronic structures of Si(n), Si(n)-, and PSi(n-1) clusters (2 < or = n < or = 13) have been investigated using the ab initio molecular orbital theory formalism. The hybrid exchange-correlation energy functional (B3LYP) and a standard split-valence basis set with polarization functions (6-31+G(d)) were employed to optimize geometrical configurations. The total energies of the lowest energy isomers thus obtained were recalculated at the MP2/aug-cc-pVTZ level of theory. Unlike positively charged clusters, which showed similar structural behavior as that of neutral clusters [Nigam et al., J. Chem. Phys. 121, 7756 (2004)], significant geometrical changes were observed between Si(n) and Si(n)- clusters for n = 6, 8, 11, and 13. However, the geometries of P substituted silicon clusters show similar growth as that of negatively charged Si(n) clusters with small local distortions. The relative stability as a function of cluster size has been verified based on their binding energies, second difference in energy (Delta2 E), and fragmentation behavior. In general, the average binding energy of Si(n)- clusters is found to be higher than that of Si(n) clusters. For isoelectronic PSi(n-1) clusters, it is found that although for small clusters (n < 4) substitution of P atom improves the binding energy of Si(n) clusters, for larger clusters (n > or = 4) the effect is opposite. The fragmentation behavior of these clusters reveals that while small clusters prefer to evaporate monomer, the larger ones dissociate into two stable clusters of smaller size. The adiabatic electron affinities of Si(n) clusters and vertical detachment energies of Si(n)- clusters were calculated and compared with available experimental results. Finally, a good agreement between experimental and our theoretical results suggests good prediction of the lowest energy isomeric structures for all clusters calculated in the present study.

  1. 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.

  2. Micromachined silicon electrostatic chuck

    SciTech Connect

    Anderson, R.A.; Seager, C.H.

    1994-12-31

    In the field of microelectronics, and in particular the fabrication of microelectronics during plasma etching processes, electrostatic chucks have been used to hold silicon wafers during the plasma etching process. Current electrostatic chucks that operate by the {open_quotes}Johnson-Rahbek Effect{close_quotes} consist of a metallic base plate that is typically coated with a thick layer of slightly conductive dielectric material. A silicon wafer of approximately the same size as the chuck is placed on top of the chuck and a potential difference of several hundred volts is applied between the silicon and the base plate of the electrostatic chuck. This causes an electrostatic attraction proportional to the square of the electric field in the gap between the silicon wafer and the chuck face. When the chuck is used in a plasma filled chamber the electric potential of the wafer tends to be fixed by the effective potential of the plasma. The purpose of the dielectric layer on the chuck is to prevent the silicon wafer from coming into direct electrical contact with the metallic part of the chuck and shorting out the potential difference. On the other hand, a small amount of conductivity appears to be desirable in the dielectric coating so that much of its free surface between points of contact with the silicon wafer is maintained near the potential of the metallic base plate; otherwise, a much larger potential difference would be needed to produce a sufficiently large electric field in the vacuum gap between the wafer and chuck. Typically, the face of the chuck has a pattern of grooves in which about 10 torr pressure of helium gas is maintained. This gas provides cooling (thermal contact) between the wafer and the chuck. A pressure of 10 torr is equivalent to about 0.2 psi.

  3. Cluster Headache

    MedlinePlus

    Cluster headache Overview By Mayo Clinic Staff Cluster headaches, which occur in cyclical patterns or clusters, are one of the most painful types of headache. A cluster headache commonly awakens you ...

  4. Solid-like and liquid-like behaviour in small benzene clusters. A molecular dynamics simulation of (C 6H 6) 4

    NASA Astrophysics Data System (ADS)

    Del Mistro, G.; Stace, A. J.

    1990-08-01

    Molecular dynamics simulations have been performed on the cluster (C 6H 6) 4 with the individual molecules being treated as rigid rotors. Behaviour characteristic of melting is observed at internal temperatures as low as 80 K. It is concluded that the clusters begin to exhibit liquid-like properties when individual molecules acquire sufficient kinetic energy to execute large-ampli- tude motion.

  5. 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

    2015-03-09

    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.

  6. The Low End of the Initial Mass Function in Young Clusters. II. Evidence for Primordial Mass Segregation in NGC 330 in the Small Magellanic Cloud

    NASA Astrophysics Data System (ADS)

    Sirianni, Marco; Nota, Antonella; De Marchi, Guido; Leitherer, Claus; Clampin, Mark

    2002-11-01

    As part of a larger program aimed at investigating the universality of the initial mass function (IMF) at low masses in a number of young clusters in the LMC and SMC, we present a new study of the low end of the stellar IMF of NGC 330, the richest young star cluster in the SMC, from deep broadband V and I images obtained with HST/WFPC2. We detect stars down to a limiting magnitude of m555=24.9, which corresponds to stellar masses of ~0.8Msolar at the distance of the SMC. A comparison of the cluster color-magnitude diagram with theoretical evolutionary tracks indicates an age of ~30 Myr for NGC 330, in agreement with previous published results. We derive the cluster luminosity function, which we correct for background contamination using an adjacent SMC field, and construct the mass function in the 1-7Msolar mass range. Given the young cluster age, the MF can well approximate the IMF. We find that the IMF in the central cluster regions (within 30") is well reproduced by a power law with a slope consistent with Salpeter's. In addition, the richness of the cluster allows us to investigate the IMF as a function of radial distance from the center. We find that the IMF becomes steeper at increasing distances from the cluster center (between 30" and 90"), with the number of massive stars (>5Msolar) decreasing from the core to the outskirts of the cluster 5 times more rapidly than the less-massive objects (~=1Msolar). We believe the observed mass segregation to be of a primordial nature rather than dynamical since the age of NGC 330 is 10 times shorter than the expected relaxation time of the cluster. Based on observations with the NASA/ESA Hubble Space Telescope obtained at the Space Telescope Science Institute, which is operated by AURA for NASA under contract NAS5-26555.

  7. Tribological properties of sintered polycrystalline and single crystal silicon carbide

    NASA Technical Reports Server (NTRS)

    Miyoshi, K.; Buckley, D. H.; Srinivasan, M.

    1982-01-01

    Tribological studies and X-ray photoelectron spectroscopy analyses were conducted with sintered polycrystalline and single crystal silicon carbide surfaces in sliding contact with iron at various temperatures to 1500 C in a vacuum of 30 nPa. The results indicate that there is a significant temperature influence on both the friction properties and the surface chemistry of silicon carbide. The main contaminants on the as received sintered polycrystalline silicon carbide surfaces are adsorbed carbon, oxygen, graphite, and silicon dioxide. The surface revealed a low coefficient of friction. This is due to the presence of the graphite on the surface. At temperatures of 400 to 600 C graphite and copious amount of silicon dioxide were observed on the polycrystalline silicon carbide surface in addition to silicon carbide. At 800 C, the amount of the silicon dioxide decreased rapidly and the silicon carbide type silicon and carbon peaks were at a maximum intensity in the XPS spectra. The coefficients of friction were high in the temperature range 400 to 800 C. Small amounts of carbon and oxygen contaminants were observed on the as received single crystal silicon carbide surface below 250 C. Silicon carbide type silicon and carbon peaks were seen on the silicon carbide in addition to very small amount of graphite and silicon dioxide at temperatures of 450 to 800 C.

  8. A preparation approach of exploring cluster ion implantation: from ultra-thin carbon film to graphene

    PubMed Central

    2014-01-01

    Based on the extensive application of 2 × 1.7MV Tandetron accelerator, a low-energy cluster chamber has been built to explore for synthesizing graphene. Raman spectrum and atomic force microscopy (AFM) show that an amorphous carbon film in nanometer was deposited on the silicon by C4 cluster implantation. And we replaced the substrate with Ni/SiO2/Si and measured the thickness of Ni film by Rutherford backscattering spectrometry (RBS). Combined with suitable anneal conditions, these samples implanted by various small carbon clusters were made to grow graphene. Results from Raman spectrum reveal that few-layer graphene were obtained and discuss whether IG/I2D can contribute to explain the relationship between the number of graphene layers and cluster implantation dosage. PMID:24910570

  9. Structural features of small benzene clusters (C6H6)n (n ≤ 30) as investigated with the all-atom OPLS potential.

    PubMed

    Takeuchi, Hiroshi

    2012-10-18

    The structures of the simplest aromatic clusters, benzene clusters (C(6)H(6))(n), are not well elucidated. In the present study, benzene clusters (C(6)H(6))(n) (n ≤ 30) were investigated with the all-atom optimized parameters for liquid simulation (OPLS) potential. The global minima and low-lying minima of the benzene clusters were searched with the heuristic method combined with geometrical perturbations. The structural features and growth sequence of the clusters were examined by carrying out local structure analyses and structural similarity evaluation with rotational constants. Because of the anisotropic interaction between the benzene molecules, the local structures consisting of 13 molecules are considerably deviated from regular icosahedron, and the geometries of some of the clusters are inconsistent with the shapes constructed by the interior molecules. The distribution of the angle between the lines normal to two neighboring benzene rings is anisotropic in the clusters, whereas that in the liquid benzene is nearly isotropic. The geometries and energies of the low-lying configurations and the saddle points between them suggest that most of the configurations previously detected in supersonic expansions take different orientations for one to four neighboring molecules.

  10. 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.

  11. The structural and electronic properties of Ag-adsorbed (SiO2)n (n=1-7) clusters.

    PubMed

    Zhao, Gao-feng; Zhi, Li-li; Guo, Ling-ju; Zeng, Zhi

    2007-12-21

    Equilibrium geometries, charge distributions, stabilities, and electronic properties of the Ag-adsorbed (SiO(2))(n) (n=1-7) clusters have been investigated using density functional theory with generalized gradient approximation for exchange-correlation functional. The results show that the Ag atom preferably binds to silicon atom with dangling bond in nearly a fixed direction, and the incoming Ag atoms tend to cluster on the existing Ag cluster leading to the formation of Ag islands. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of the silica clusters is minor, attributing to the tendency of stability order of Ag(SiO(2))(n) (n=1-7) clusters in consistent with silica clusters. In addition, the energy gaps between the highest occupied and lowest unoccupied molecular orbitals remarkably decrease compared with the pure (SiO(2))(n) (n=1-7) clusters, eventually approaching the near infrared radiation region. This suggests that these small clusters may be an alternative material which has a similar functionality in treating cancer to the large gold-coated silica nanoshells and the small Au(3)(SiO(2))(3) cluster.

  12. 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.

  13. Bactericidal activity of black silicon.

    PubMed

    Ivanova, Elena P; Hasan, Jafar; Webb, Hayden K; Gervinskas, Gediminas; Juodkazis, Saulius; Truong, Vi Khanh; Wu, Alex H F; Lamb, Robert N; Baulin, Vladimir A; Watson, Gregory S; Watson, Jolanta A; Mainwaring, David E; Crawford, Russell J

    2013-01-01

    Black silicon is a synthetic nanomaterial that contains high aspect ratio nanoprotrusions on its surface, produced through a simple reactive-ion etching technique for use in photovoltaic applications. Surfaces with high aspect-ratio nanofeatures are also common in the natural world, for example, the wings of the dragonfly Diplacodes bipunctata. Here we show that the nanoprotrusions on the surfaces of both black silicon and D. bipunctata wings form hierarchical structures through the formation of clusters of adjacent nanoprotrusions. These structures generate a mechanical bactericidal effect, independent of chemical composition. Both surfaces are highly bactericidal against all tested Gram-negative and Gram-positive bacteria, and endospores, and exhibit estimated average killing rates of up to ~450,000 cells min(-1) cm(-2). This represents the first reported physical bactericidal activity of black silicon or indeed for any hydrophilic surface. This biomimetic analogue represents an excellent prospect for the development of a new generation of mechano-responsive, antibacterial nanomaterials.

  14. 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

  15. A Cluster of Four Homologous Small RNAs Modulates C1 Metabolism and the Pyruvate Dehydrogenase Complex in Rhodobacter sphaeroides under Various Stress Conditions

    PubMed Central

    Billenkamp, Fabian; Peng, Tao; Berghoff, Bork A.

    2015-01-01

    ABSTRACT In bacteria, regulatory RNAs play an important role in the regulation and balancing of many cellular processes and stress responses. Among these regulatory RNAs, trans-encoded small RNAs (sRNAs) are of particular interest since one sRNA can lead to the regulation of multiple target mRNAs. In the purple bacterium Rhodobacter sphaeroides, several sRNAs are induced by oxidative stress. In this study, we focused on the functional characterization of four homologous sRNAs that are cotranscribed with the gene for the conserved hypothetical protein RSP_6037, a genetic arrangement described for only a few sRNAs until now. Each of the four sRNAs is characterized by two stem-loops that carry CCUCCUCCC motifs in their loops. They are induced under oxidative stress, as well as by various other stress conditions, and were therefore renamed here sRNAs CcsR1 to CcsR4 (CcsR1–4) for conserved CCUCCUCCC motif stress-induced RNAs 1 to 4. Increased CcsR1–4 expression decreases the expression of genes involved in C1 metabolism or encoding components of the pyruvate dehydrogenase complex either directly by binding to their target mRNAs or indirectly. One of the CcsR1–4 target mRNAs encodes the transcriptional regulator FlhR, an activator of glutathione-dependent methanol/formaldehyde metabolism. Downregulation of this glutathione-dependent pathway increases the pool of glutathione, which helps to counteract oxidative stress. The FlhR-dependent downregulation of the pyruvate dehydrogenase complex reduces a primary target of reactive oxygen species and reduces aerobic electron transport, a main source of reactive oxygen species. Our findings reveal a previously unknown strategy used by bacteria to counteract oxidative stress. IMPORTANCE Phototrophic organisms have to cope with photo-oxidative stress due to the function of chlorophylls as photosensitizers for the formation of singlet oxygen. Our study assigns an important role in photo-oxidative stress resistance to a

  16. 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.

  17. Crystalline to amorphous transformation in silicon

    SciTech Connect

    Cheruvu, S.M.

    1982-09-01

    In the present investigation, an attempt was made to understand the fundamental mechanism of crystalline-to-amorphous transformation in arsenic implanted silicon using high resolution electron microscopy. A comparison of the gradual disappearance of simulated lattice fringes with increasing Frenkel pair concentration with the experimental observation of sharp interfaces between crystalline and amorphous regions was carried out leading to the conclusion that when the defect concentration reaches a critical value, the crystal does relax to an amorphous state. Optical diffraction experiments using atomic models also supported this hypothesis. Both crystalline and amorphous zones were found to co-exist with sharp interfaces at the atomic level. Growth of the amorphous fraction depends on the temperature, dose rate and the mass of the implanted ion. Preliminary results of high energy electron irradiation experiments at 1.2 MeV also suggested that clustering of point defects occurs near room temperature. An observation in a high resolution image of a small amorphous zone centered at the core of a dislocation is presented as evidence that the nucleation of an amorphous phase is heterogeneous in nature involving clustering or segregation of point defects near existing defects.

  18. Silicon microdosimetry.

    PubMed

    Agosteo, Stefano; Pola, Andrea

    2011-02-01

    Silicon detectors are being studied as microdosemeters since they can provide sensitive volumes of micrometric dimensions. They can be applied for assessing single-event effects in electronic instrumentation exposed to complex fields around high-energy accelerators or in space missions. When coupled to tissue-equivalent converters, they can be used for measuring the quality of radiation therapy beams or for dosimetry. The use of micrometric volumes avoids the contribution of wall effects to the measured spectra. Further advantages of such detectors are their compactness, cheapness, transportability and a low sensitivity to vibrations. The following problems need to be solved when silicon devices are used for microdosimetry: (i) the sensitive volume has to be confined in a region of well-known dimensions; (ii) the electric noise limits the minimum detectable energy; (iii) corrections for tissue-equivalency should be made; (iv) corrections for shape equivalency should be made when referring to a spherical simulated site of tissue; (v) the angular response should be evaluated carefully; (vi) the efficiency of a single detector of micrometric dimensions is very poor and detector arrays should be considered. Several devices have been proposed as silicon microdosemeters, based on different technologies (telescope detectors, silicon on insulator detectors and arrays of cylindrical p-n junctions with internal amplification), in order to satisfy the issues mentioned above.

  19. A DFT study of dodecahedral beryllium silicide cage clusters

    NASA Astrophysics Data System (ADS)

    Fioressi, Silvina; Bacelo, Daniel E.; Binning, R. C.

    2012-06-01

    Density functional theory calculations have been conducted on 20- and 32-atom dodecahedral and face-capped dodecahedral cage clusters of beryllium and silicon. Stable Be24Si8, Be12Si8 and Be12Si20 cages are described, as is a stuffed cluster consisting of dodecahedral Si20 with an endohedral icosahedral Be12. Especial stability is associated with clusters in which faces are capped by silicon atoms, acting as electron donors to beryllium atoms.

  20. 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.

  1. Suppression of boron deactivation and diffusion in preamorphized silicon after nonmelt laser annealing by carbon co-implantation

    NASA Astrophysics Data System (ADS)

    Poon, Chyiu Hyia; See, Alex; Tan, Yunling; Zhou, Meisheng; Gui, Dong

    2008-04-01

    For preamorphized boron-implanted samples subjected to nonmelt laser spike annealing (LSA), increasing the LSA temperature at temperatures below 1250 °C results in negligible sheet resistance changes due to the formation of inactive boron-interstitial clusters (BICs). These clusters, which are evidenced as a kink in the boron profile beyond the amorphous/crystalline interface, result chiefly from the inadequate removal of end-of-range (EOR) defects. When the LSA temperature is elevated beyond 1250 °C, sheet resistance improvement takes place due to the increase in active boron dose from the dissolution of the BIC at higher temperatures. Cluster dissolution also gives rise to a supersaturation of silicon interstitials that deepen the junctions as a result of transient enhanced diffusion (TED). With an additional post-LSA treatment, severe deactivation, especially at lower LSA temperatures, and further TED is observed. Two concurrent mechanisms, namely, boron clustering (which gives rise to deactivation and sheet resistance degradation) and dissolution of the BIC (which gives rise to TED) formed during the LSA step, are believed to take place during the post-LSA thermal budget. As the LSA temperature increases, TED from the as-LSA profile upon rapid thermal annealing (RTA) is significantly reduced as a result of the improved effectiveness of the EOR defect dissolution during the higher temperature LSA step. When carbon co-implantation is performed, deactivation and TED is successfully suppressed with the reduction in free silicon interstitial concentration due to the formation of complexes of carbon and silicon interstitials. The amount of deactivation upon RTA becomes independent of LSA temperature for the carbon-implanted samples, largely because boron clustering becomes limited by the small concentration of free silicon interstitials present instead of the LSA temperatures used.

  2. Transient thermal analysis of micromachined silicon bridge

    NASA Astrophysics Data System (ADS)

    Yuasa, Hiroyasu; Ohya, Seishiro; Karasawa, Shiro; Kodato, Setsuo; Akimoto, Kenji

    1996-09-01

    We investigate the transient thermal response of micromachined silicon microbridges. The silicon microbridge has a large potential for sensors relating to heat because silicon has large thermal conductivity. The silicon microbridge is stable in heat cycle compared with the other hetero-structures. The silicon process has an advantage of mass production and good controllability. The silicon microbridge is abruptly heated by its Joule's heat when a voltage pulse is applied. The measured time constant was less than 1 ms because the heat capacity of the microbridge is small. A heavily doped silicon layer which is made by ion implantation works as stopping layer for anisotropic etching process. Furthermore the dependence of resistance on temperature is metallic such that the drive current is automatically controlled with negative feedback. We could easily control the temperature of silicon microbridge by electric signal up to the frequency range of 1 kHz. The temperature modulation was more than 700 degree(s)C at 100 Hz. The microbridge is one of the fastest heater driven by Joule's heat because of the small heat capacity and the large thermal conductivity of silicon.

  3. 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

  4. 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.

  5. 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.

  6. Alkali Metal Cluster Theory.

    NASA Astrophysics Data System (ADS)

    Chen, Jian

    Available from UMI in association with The British Library. Requires signed TDF. In this thesis, we apply the tight-binding Hubbard model to alkali metal clusters with Hartree-Fock self-consistent methods and perturbation methods for the numerical calculations. We have studied the relation between the equilibrium structures and the range of the hopping matrix elements in the Hubbard Hamiltonian. The results show that the structures are not sensitive to the interaction range but are determined by the number of valence electrons each atom has. Inertia tensors are used to analyse the symmetries of the clusters. The principal axes of the clusters are determined and they are the axes of rotational symmetries of clusters if the clusters have any. The eigenvalues of inertia tensors which are the indication of the deformation of clusters are compared between our model and the ellipsoidal jellium model. The agreement is good for large clusters. At a finite temperature, the thermal motion fluctuates the structures. We defined a fluctuation function with the distance matrix of a cluster. The fluctuation has been studied with the Monte-Carlo simulation method. Our studies show that the clusters remain in the solid state when temperature is low. The small values of fluctuation functions indicates the thermal vibration of atoms around their equilibrium positions. If the temperature is high, the atoms are delocalized. The cluster melts and enters the liquid region. The cluster melting is simulated by the Monte-Carlo simulation with the fluctuation function we defined. Energy levels of clusters are calculated from the Hubbard model. Ionization potentials and magic numbers are also obtained from these energy levels. The results confirm that the Hubbard model is a good approximation for a small cluster. The excitation energy is presented by the difference between the original level and excited level, and the electron-hole interactions. We also have studied cooling of clusters

  7. 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.

  8. 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.

  9. MicroRNA-106b-25 cluster targets β-TRCP2, increases the expression of Snail and enhances cell migration and invasion in H1299 (non small cell lung cancer) cells.

    PubMed

    Savita, Udainiya; Karunagaran, Devarajan

    2013-05-17

    Lung cancer causes high mortality without a declining trend and non small cell lung cancer represents 85% of all pulmonary carcinomas. MicroRNAs (miRNAs) serve as fine regulators of proliferation, migration, invasion/metastasis and angiogenesis of normal and cancer cells. Using TargetScan6.2, we predicted that the ubiquitin ligase, β-TRCP2, could be a target for two of the constituent miRNAs of the miR-106b-25 cluster (miR-106b and miR-93). We generated a stable clone of miR-106b-25 cluster (CL) or the empty vector (EV) in H1299 (non small cell lung cancer) cells. The expression of β-TRCP2 mRNA was significantly lower in CL than that in EV cells. Transient expression of miR-93 but not antimiR-93 decreased the expression of β-TRCP2 mRNA in H1299 cells. β-TRCP2-3'UTR reporter assay revealed that its activity in CL cells was only 60% of that in EV cells. Snail protein expression was higher in CL than that in EV cells and H1299 cells exhibited an increase in the expression of Snail upon transient transfection with miR-93. miR-106b-25 cluster-induced migration of CL measured by scratch assay was more than that in EV cells and no significant difference in migration was observed between antimiR-93-transfected H1299 cells and the corresponding control-oligo-transfected cells. miR-106b-25 cluster-induced migration of CL cells was again confirmed in a Boyden chamber assay without the matrigel. CL cells were more invasive than EV cells when assessed using Boyden chambers with matrigel but there were no significant changes in the cell viabilities between EV and CL cells. Colony formation assay revealed that the CL cells formed more number of colonies than EV cells but they were smaller in size than those formed by EV cells. The supernatant from CL cells was more effective than that from EV cells in inducing tube formation in endothelial cells. Taken together, our data indicate that miR-106b-25 cluster may play an important role in the metastasis of human non-small cell

  10. Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl-(H2O)1-4

    NASA Astrophysics Data System (ADS)

    Wang, Qi; Suzuki, Kimichi; Nagashima, Umpei; Tachikawa, Masanori; Yan, Shiwei

    2013-06-01

    The nuclear quantum effect, which plays important roles on ionic hydrogen bonded structures of Cl-(H2O)n (n = 1-4) clusters, was explored by carrying out path integral molecular dynamic simulations. An outer shell coordinate rl(Cl⋯O) is selected to display the rearrangement of single and multi hydration shell cluster structures. By incorporating the nuclear quantum effect, it is shown that the probability for single shell structures is decreased while the probability for multi shell structures is increased. On the other hand, the correlations between changing of bonded H∗ atom to Cl- (defined as δ) and other cluster vibration coordinates are studied. We have found that δ strongly correlates with proton transfer motion while it has little correlation with ion-water stretching motion. Contrary to θ(H-O-H∗) coordinate, the correlations between δ and other coordinates are decreased by inclusion of nuclear quantum effect. The results indicate that the water-water hydrogen bond interactions are encouraged by quantum simulations.

  11. 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.

  12. 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.

  13. Ice nucleation on hydrophilic silicon

    NASA Astrophysics Data System (ADS)

    Ochshorn, Eli; Cantrell, Will

    2008-04-01

    We have used Fourier transform infrared spectroscopy to study thin water films on a hydrophilic silicon surface in the temperature range from 20to-20°C. Throughout that range, the spectra of the water adjacent to the silicon surface are consistent with that of bulk water near 25°C. Thicker films (>1μm) freeze at -11±1°C. We reconcile the apparent paradox of a thin film of water which is quite liquidlike at a temperature where freezing of thicker films occurs by hypothesizing that the nucleation event in the thicker film is triggered by a critical ice embryo which forms at some small distance from the silicon surface, as opposed to in direct contact with it.

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. 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 ...

  19. Silicon carbide

    SciTech Connect

    Ault, N.N.; Crowe, J.T. )

    1991-05-01

    This paper reports that, since silicon carbide (SiC) does not occur in nature, it must be synthesized by a high-temperature chemical reaction. The first commercial production began at the end of the 19th century when Acheson developed a process of reacting sand and coke in a resistance furnace. This process is still the basic SiC manufacturing process used today. High-quality silica sand (99.5% SiO{sub 2}), low-sulfur petroleum coke, and electricity (23.8 MJ/kg) are the major ingredients in the production of SiC. The reaction takes place in a trough-like furnace with a removable refractory side (or some similar configuration) and with permanent refractory ends holding carbon electrodes. When the furnace is started, the carbon electrodes are joined by the graphite core laid the length of the furnace near the center of the mixture which fills the furnace.

  20. 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.

  1. Meaningful Clusters

    SciTech Connect

    Sanfilippo, Antonio P.; Calapristi, Augustin J.; Crow, Vernon L.; Hetzler, Elizabeth G.; Turner, Alan E.

    2004-05-26

    We present an approach to the disambiguation of cluster labels that capitalizes on the notion of semantic similarity to assign WordNet senses to cluster labels. The approach provides interesting insights on how document clustering can provide the basis for developing a novel approach to word sense disambiguation.

  2. 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.

  3. Silicon: the health benefits of a metalloid.

    PubMed

    Martin, Keith R

    2013-01-01

    Silicon is the second most abundant element in nature behind oxygen. As a metalloid, silicon has been used in many industrial applications including use as an additive in the food and beverage industry. As a result, humans come into contact with silicon through both environmental exposures but also as a dietary component. Moreover, many forms of silicon, that is, Si bound to oxygen, are water-soluble, absorbable, and potentially bioavailable to humans presumably with biological activity. However, the specific biochemical or physiological functions of silicon, if any, are largely unknown although generally thought to exist. As a result, there is growing interest in the potential therapeutic effects of water-soluble silica on human health. For example, silicon has been suggested to exhibit roles in the structural integrity of nails, hair, and skin, overall collagen synthesis, bone mineralization, and bone health and reduced metal accumulation in Alzheimer's disease, immune system health, and reduction of the risk for atherosclerosis. Although emerging research is promising, much additional, corroborative research is needed particularly regarding speciation of health-promoting forms of silicon and its relative bioavailability. Orthosilicic acid is the major form of bioavailable silicon whereas thin fibrous crystalline asbestos is a health hazard promoting asbestosis and significant impairment of lung function and increased cancer risk. It has been proposed that relatively insoluble forms of silica can also release small but meaningful quantities of silicon into biological compartments. For example, colloidal silicic acid, silica gel, and zeolites, although relatively insoluble in water, can increase concentrations of water-soluble silica and are thought to rely on specific structural physicochemical characteristics. Collectively, the food supply contributes enough silicon in the forms aforementioned that could be absorbed and significantly improve overall human health

  4. 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.

  5. Cluster analysis of social and environment inequalities of infant mortality. A spatial study in small areas revealed by local disease mapping in France.

    PubMed

    Padilla, Cindy M; Deguen, Severine; Lalloue, Benoit; Blanchard, Olivier; Beaugard, Charles; Troude, Florence; Navier, Denis Zmirou; Vieira, Verónica M

    2013-06-01

    Mapping spatial distributions of disease occurrence can serve as a useful tool for identifying exposures of public health concern. Infant mortality is an important indicator of the health status of a population. Recent literature suggests that neighborhood deprivation status can modify the effect of air pollution on preterm delivery, a known risk factor for infant mortality. We investigated the effect of neighborhood social deprivation on the association between exposure to ambient air NO2 and infant mortality in the Lille and Lyon metropolitan areas, north and center of France, respectively, between 2002 and 2009. We conducted an ecological study using a neighborhood deprivation index estimated at the French census block from the 2006 census data. Infant mortality data were collected from local councils and geocoded using the address of residence. We generated maps using generalized additive models, smoothing on longitude and latitude while adjusting for covariates. We used permutation tests to examine the overall importance of location in the model and identify areas of increased and decreased risk. The average death rate was 4.2‰ and 4.6‰ live births for the Lille and Lyon metropolitan areas during the period. We found evidence of statistically significant precise clusters of elevated infant mortality for Lille and an east-west gradient of infant mortality risk for Lyon. Exposure to NO2 did not explain the spatial relationship. The Lille MA, socioeconomic deprivation index explained the spatial variation observed. These techniques provide evidence of clusters of significantly elevated infant mortality risk in relation with the neighborhood socioeconomic status. This method could be used for public policy management to determine priority areas for interventions. Moreover, taking into account the relationship between social and environmental exposure may help identify areas with cumulative inequalities.

  6. Cluster analysis of social and environment inequalities of infant mortality. A spatial study in small areas revealed by local disease mapping in France

    PubMed Central

    Padilla, Cindy M.; Deguen, Severine; Lalloue, Benoit; Blanchard, Olivier; Beaugard, Charles; Troude, Florence; Navier, Denis Zmirou; Vieira, Verónica M.

    2014-01-01

    Mapping spatial distributions of disease occurrence can serve as a useful tool for identifying exposures of public health concern. Infant mortality is an important indicator of the health status of a population. Recent literature suggests that neighborhood deprivation status can modify the effect of air pollution on preterm delivery, a known risk factor for infant mortality. We investigated the effect of neighborhood social deprivation on the association between exposure to ambient air NO2 and infant mortality in the Lille and Lyon metropolitan areas, north and center of France, respectively, between 2002 and 2009. We conducted an ecological study using a neighborhood deprivation index estimated at the French census block from the 2006 census data. Infant mortality data were collected from local councils and geocoded using the address of residence. We generated maps using generalized additive models, smoothing on longitude and latitude while adjusting for covariates. We used permutation tests to examine the overall importance of location in the model and identify areas of increased and decreased risk. The average death rate was 4.2‰ and 4.6‰ live births for the Lille and Lyon metropolitan areas during the period. We found evidence of statistically significant precise clusters of elevated infant mortality for Lille and an east-west gradient of infant mortality risk for Lyon. Exposure to NO2 did not explain the spatial relationship. The Lille MA, socioeconomic deprivation index explained the spatial variation observed. These techniques provide evidence of clusters of significantly elevated infant mortality risk in relation with the neighborhood socioeconomic status. This method could be used for public policy management to determine priority areas for interventions. Moreover, taking into account the relationship between social and environmental exposure may help identify areas with cumulative inequalities. PMID:23563257

  7. 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.

  8. 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.

  9. Instability in radiatively melted silicon films

    NASA Astrophysics Data System (ADS)

    Jackson, K. A.; Kurtze, Douglas A.

    1985-04-01

    Bosch and Lemons [Phys. Rev. Letters 47 (1981) 1151] were first to report that on heating of silicon with a laser, the heated area can break up into small regions of solid and liquid. Thus phenomenon produces undesirable surface roughness on silicon which has been melted using irradiation from a laser or heat lamps. It is due to the higher reflectivity of liquid silicon so that radiative heating produces small regions of superheated solid in contact with small regions of supercooled liquid. In this paper, the instabilities resulting from this unusual thermal situation have been analyzed. It is shown that a stable pattern can develop provided that the spacing between the solid and liquid is small enough. For a 1/2 μm thick layer of polysilicon on silica, the calculated stable spacing is less than about 10 μm, in accord with experiment.

  10. Twenty years of experience with particulate silicone in plastic surgery.

    PubMed

    Planas, J; del Cacho, C

    1992-01-01

    The use of particulate silicone in plastic surgery involves the introduction of solid silicone into the body. The silicone is in small pieces in order for it to adapt to the shape of the defect. This way large quantities can be introduced through small incisions. It is also possible to distribute the silicone particles from outside the skin to make the corrections more regular. This method has been very useful for correcting post-traumatic depressions in the face and all areas where the depression has a rigid back support. We consider it the treatment of choice for correcting the funnel chest deformity.

  11. 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.

  12. Ultrasonic Emission from Nanocrystalline Porous Silicon

    NASA Astrophysics Data System (ADS)

    Shinoda, Hiroyuki; Koshida, Nobuyoshi

    A simple layer structure composed of a metal thin film and a porous silicon layer on a silicon substrate generates intense and wide-band airborne ultrasounds. The large-bandwidth and the fidelity of the sound reproduction are leveraged in applications varying from sound-based measurement to a scientific study of animal ecology. This chapter describes the basic principle of the ultrasound generation. The macroscopic properties of the low thermal conductivity and the small heat capacity of nanocrystalline porous silicon thermally induce ultrasonic emission. The state-of-the-art of the achievable sound pressure and sound signal properties is introduced, with the technological and scientific applications of the devices.

  13. About the Clusters Program

    EPA Pesticide Factsheets

    The Environmental Technology Innovation Clusters Program advises cluster organizations, encourages collaboration between clusters, tracks U.S. environmental technology clusters, and connects EPA programs to cluster needs.

  14. 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.

  15. Metallic-like bonding in plasma-born silicon nanocrystals for nanoscale bandgap engineering.

    PubMed

    Vach, Holger; Ivanova, Lena V; Timerghazin, Qadir K; Jardali, Fatme; Le, Ha-Linh Thi

    2016-10-27

    Based on ab initio molecular dynamics simulations, we show that small nanoclusters of about 1 nm size spontaneously generated in a low-temperature silane plasma do not possess tetrahedral structures, but are ultrastable. Apparently small differences in the cluster structure result in substantial modifications in their electric, magnetic, and optical properties, without the need for any dopants. Their non-tetrahedral geometries notably lead to electron deficient bonds that introduce efficient electron delocalization that strongly resembles the one of a homogeneous electron gas leading to metallic-like bonding within a semiconductor nanocrystal. As a result, pure hydrogenated silicon clusters that form by self-assembly in a plasma reactor possess optical gaps covering most of the solar spectrum from 1.0 eV to 5.2 eV depending simply on their structure and, in turn, on their degree of electron delocalization. This feature makes them ideal candidates for future bandgap engineering not only for photovoltaics, but also for many nano-electronic devices employing nothing else but silicon and hydrogen atoms.

  16. 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.

  17. 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.

  18. Micromachined silicon seismic transducers

    SciTech Connect

    Barron, C.C.; Fleming, J.G.; Sniegowski, J.J.; Armour, D.L.; Fleming, R.P.

    1995-08-01

    Batch-fabricated silicon seismic transducers could revolutionize the discipline of CTBT monitoring by providing inexpensive, easily depolyable sensor arrays. Although our goal is to fabricate seismic sensors that provide the same performance level as the current state-of-the-art ``macro`` systems, if necessary one could deploy a larger number of these small sensors at closer proximity to the location being monitored in order to compensate for lower performance. We have chosen a modified pendulum design and are manufacturing prototypes in two different silicon micromachining fabrication technologies. The first set of prototypes, fabricated in our advanced surface- micromachining technology, are currently being packaged for testing in servo circuits -- we anticipate that these devices, which have masses in the 1--10 {mu}g range, will resolve sub-mG signals. Concurrently, we are developing a novel ``mold`` micromachining technology that promises to make proof masses in the 1--10 mg range possible -- our calculations indicate that devices made in this new technology will resolve down to at least sub-{mu}G signals, and may even approach to 10{sup {minus}10} G/{radical}Hz acceleration levels found in the low-earth-noise model.

  19. [Studies of the formation chemical reactivity and properties of small clusters application to an understanding of aerosol formation and heterogeneous chemistry

    SciTech Connect

    Castleman, A.W. Jr.

    1992-01-01

    Chemical reactions that proceed following either a photophysical or ionizing event, are directly influenced by the mechanisms of energy transfer and dissipation away from the primary site of absorption. Neighboring solvent or solute molecules can affect this by collisional deactivation (removal of energy), through effects in which dissociating molecules are kept in relatively close proximity for comparatively long periods of time due to the presence of the solvent, and in other ways where the solvent influences the energetics of the reaction coordinate. Research on clusters offers one of the most viable ways of elucidating the molecular details of these processes. The current program is comprised of three general areas of research. Investigation of the dynamics of ionization and the mechanisms of the early-time reactions following the interaction of ionizing electromagnetic radiation with matter; measurement of the kinetics of ensuing ion reactions with effort focused on the influence of solvation effects and identifying similarities and differences between gas and condensed phase reactions; and determination of the structure of solvated reaction centers via spectroscopy, dynamics and thermochemistry.

  20. [Studies of the formation chemical reactivity and properties of small clusters application to an understanding of aerosol formation and heterogeneous chemistry

    SciTech Connect

    Castleman, A.W. Jr.

    1992-12-31

    Chemical reactions that proceed following either a photophysical or ionizing event, are directly influenced by the mechanisms of energy transfer and dissipation away from the primary site of absorption. Neighboring solvent or solute molecules can affect this by collisional deactivation (removal of energy), through effects in which dissociating molecules are kept in relatively close proximity for comparatively long periods of time due to the presence of the solvent, and in other ways where the solvent influences the energetics of the reaction coordinate. Research on clusters offers one of the most viable ways of elucidating the molecular details of these processes. The current program is comprised of three general areas of research. Investigation of the dynamics of ionization and the mechanisms of the early-time reactions following the interaction of ionizing electromagnetic radiation with matter; measurement of the kinetics of ensuing ion reactions with effort focused on the influence of solvation effects and identifying similarities and differences between gas and condensed phase reactions; and determination of the structure of solvated reaction centers via spectroscopy, dynamics and thermochemistry.

  1. 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.

  2. 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.

  3. 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.

  4. Breast Implants: Saline vs. Silicone

    MedlinePlus

    ... to women of any age for breast reconstruction. Silicone breast implants Silicone implants are pre-filled with ... likely be inserted at the same time. Ruptured silicone implant If a silicone breast implant ruptures, you ...

  5. 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

  6. 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.

  7. 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

  8. De-confinement in small systems: Clustering of color sources in high multiplicity p¯p collisions at s = 1.8TeV

    NASA Astrophysics Data System (ADS)

    Gutay, L. J.; Hirsch, A. S.; Scharenberg, R. P.; Srivastava, B. K.; Pajares, C.

    2015-12-01

    It is shown that de-confinement can be achieved in high multiplicity nonjet p¯p collisions at s = 1.8TeV Fermi National Accelerator Laboratory (FNAL- E735) experiment. Previously, the evidence for de-confinement was demonstrated by the constant freeze out energy density in high multiplicity events. In this paper, we use the same but analyze the transverse momentum spectrum in the framework of the clustering of color sources. This frame work naturally predicts the reduction in the charged particle multiplicity with respect to the value expected from the number of independent strings. The charged particle pseudorapidity densities in the range 7.0 ≤≤ 26.0 are considered. Results are presented for both thermodynamic and transport properties. The initial temperature and energy density are obtained from the data via the color reduction factor F(ξ) and the associated string density parameter ξ. The Bjorken ideal fluid description of the QGP, when modified by the color reduction factor and the trace anomaly Δ is in remarkable agreement with the lattice quantum chromo dynamics (LQCD) simulations. The energy density (ɛ/T4) ˜ 11.5 for ˜ 25.0 is close to the value for 0-10% central events in Au+Au collisions at sNN = 200GeV. The shear viscosity to entropy density ratio (η/s) is ˜0.2 at the transition temperature of 167MeV. The result for the trace anomaly Δ is in excellent agreement with LQCD simulations. These results confirm our earlier observation that the de-confined state of matter was created in high multiplicity events in p¯p collisions at s = 1.8TeV.

  9. Investigation of the structures and chemical ordering of small Pd-Au clusters as a function of composition and potential parameterisation.

    PubMed

    Ismail, Ramli; Johnston, Roy L

    2010-08-14

    The energetics, structures and segregation of Pd-Au nanoalloys (all compositions for 34- and 38-atoms) have been studied using a genetic algorithm global optimization technique with the Gupta empirical potential. Three modifications of the Pd-Au parameters have been studied: parameter set I in which all parameters (A, xi, p, q and r(0)) in the Gupta potential are weighted in a symmetrical fashion; parameter set II (symmetric weighting of only the pair and many-body energy scaling parameters A and xi); and parameter set III (antisymmetric weighting of A and xi). Structural analysis reveals competition between a range of structural families; decahedra, polyicosahedra and truncated octahedra (for 34 atoms) and incomplete-icosahedra-Mackay, decahedra, polyicosahedra (low-symmetry), six-fold-polyicosahedra and a mixed octahedron-icosahedron (Oh-Ih) structure (for 38 atoms). It is shown that, by finely tuning the Gupta potential, it is possible to qualitatively reproduce the results observed at higher levels of theory (e.g. Density Functional Theory). There are four main types of chemical ordering which are observed: core-shell; spherical cap; ball-and-cup; and mixed. It is shown that the chemical ordering and the proportion of Pd-Au heteronuclear bonds in these clusters are strongly dependent on the potential parameters. Comparison of the results from parameter set III and two previously fitted potentials shows that the DFT-fit potential gives rise to similar results for energies, and lowest energy structures and homotops to those for parameter set III with w(a) = 0.8, but the exp-fit potential gives rise to qualitatively different results.

  10. 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.

  11. Single Molecule Source Reagents for CVD of Beta Silicon Carbide

    DTIC Science & Technology

    1991-06-30

    Beta silicon carbide is an excellent candidate semiconductor material for demanding applications in high power and high temperature electronic...devices due to its high breakdown voltage, relatively large band gap, high thermal conductivity and high melting point. Use of silicon carbide thin films is...equipment has been used in the CVD systems, but small disparities remain between successive deposited films. The production of practical beta silicon carbide devices

  12. 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

  13. Bactericidal activity of black silicon

    PubMed Central

    Ivanova, Elena P.; Hasan, Jafar; Webb, Hayden K.; Gervinskas, Gediminas; Juodkazis, Saulius; Truong, Vi Khanh; Wu, Alex H.F.; Lamb, Robert N.; Baulin, Vladimir A.; Watson, Gregory S.; Watson, Jolanta A.; Mainwaring, David E.; Crawford, Russell J.

    2013-01-01

    Black silicon is a synthetic nanomaterial that contains high aspect ratio nanoprotrusions on its surface, produced through a simple reactive-ion etching technique for use in photovoltaic applications. Surfaces with high aspect-ratio nanofeatures are also common in the natural world, for example, the wings of the dragonfly Diplacodes bipunctata. Here we show that the nanoprotrusions on the surfaces of both black silicon and D. bipunctata wings form hierarchical structures through the formation of clusters of adjacent nanoprotrusions. These structures generate a mechanical bactericidal effect, independent of chemical composition. Both surfaces are highly bactericidal against all tested Gram-negative and Gram-positive bacteria, and endospores, and exhibit estimated average killing rates of up to ~450,000 cells min−1 cm−2. This represents the first reported physical bactericidal activity of black silicon or indeed for any hydrophilic surface. This biomimetic analogue represents an excellent prospect for the development of a new generation of mechano-responsive, antibacterial nanomaterials. PMID:24281410

  14. 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.

  15. 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.

  16. Process for producing silicon

    DOEpatents

    Olson, Jerry M.; Carleton, Karen L.

    1984-01-01

    A process for 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.

  17. Significant silicon accumulation by marine picocyanobacteria

    NASA Astrophysics Data System (ADS)

    Baines, Stephen B.; Twining, Benjamin S.; Brzezinski, Mark A.; Krause, Jeffrey W.; Vogt, Stefan; Assael, Dylan; McDaniel, Hannah

    2012-12-01

    The marine silicon cycle is thought to be intimately tied to the carbon cycle through its effect on the growth of diatoms. These unicellular algae form substantial blooms in cold, nutrient-rich waters. Their dense, siliceous cell walls promote the sinking of particulate matter, and all the carbon and nutrients contained therein. As such, diatoms are thought to be the primary organisms responsible for the low levels of dissolved silicon observed in the surface ocean and the export of mineral silica to depth. Here, we use synchrotron X-ray fluorescence microscopy to determine the elemental composition of individual diatoms and cyanobacterial cells from the eastern equatorial Pacific and the Sargasso Sea. We show that cells of Synechococcus, a small unicellular marine cyanobacterium that dominates in nutrient-depleted waters, can exhibit cellular ratios of silicon to sulphur, and silicon to phosphorus, approaching those detected in diatoms in the same location. Silicon accumulation was also observed in cultured Synechococcus strains. We estimate that the water column inventory of silicon in Synechococcus can exceed that of diatoms in some cases. We suggest that picocyanobacteria may exert a previously unrecognized influence on the oceanic silicon cycle, especially in nutrient-poor waters.

  18. Electrodeposition of molten silicon

    DOEpatents

    De Mattei, Robert C.; Elwell, Dennis; Feigelson, Robert S.

    1981-01-01

    Silicon dioxide is dissolved in a molten electrolytic bath, preferably comprising barium oxide and barium fluoride. A direct current is passed between an anode and a cathode in the bath to reduce the dissolved silicon dioxide to non-alloyed silicon in molten form, which is removed from the bath.

  19. Efficient Silicon Reactor

    NASA Technical Reports Server (NTRS)

    Bates, H. E.; Hill, D. M.; Jewett, D. N.

    1983-01-01

    High-purity silicon efficiently produced and transferred by continuous two-cycle reactor. New reactor operates in relatively-narrow temperature rate and uses large surfaces area to minimize heat expenditure and processing time in producing silicon by hydrogen reduction of trichlorosilane. Two cycles of reactor consists of silicon production and removal.

  20. Theoretical estimation of static charge fluctuation in amorphous silicon

    NASA Astrophysics Data System (ADS)

    Kugler, Sándor; Surján, Péter R.; Náray-Szabó, Gábor

    1988-05-01

    A quantum-chemical method has been developed to determine charge fluctuations in finite aperiodic clusters of amorphous silicon. Calculated atomic net charges are in a close linear relationship to bond-angle distortions involving first and second neighbors. Applying this relationship to a continuous-random-network model of 216 silicon atoms proposed by Wooten et al., we obtained 0.021 electron units for the rms deviation from charge neutrality.

  1. Fluidized bed silicon deposition. [Si production via silane pyrolysis

    NASA Technical Reports Server (NTRS)

    Hsu, G.; Morrison, A.; Rohatgi, N.; Lutwack, R.; Macconnell, T.

    1984-01-01

    The growth of silicon on seed particles from the pyrolysis of silane in a fluidized bed reactor (FBR) was studied. The grown particles were shown to be crystalline and to have a structure which has been interpreted to indicate growth by chemical vapor deposition as well as by the collection (scavenging) of silicon clusters on seed particle surfaces. Scanning electron microscopy was used to study the product morphology.

  2. First results from the SLD silicon calorimeters

    NASA Astrophysics Data System (ADS)

    Berridge, S. C.; Bugg, W. M.; Kroeger, R. S.; Weidemann, A. W.; White, S. L.; Brau, J. E.; Frey, R.; Furuno, K.; Huber, J.; Hwang, H.

    1992-07-01

    The small-angle calorimeters of the SLD were successfully operated during the recent SLC engineering run. The Luminosity Monitor and Small-Angle Tagger (LMSAT) covers the angular region between 28 and 68 milliradians from the beam axis, while the Medium-Angle Silicon Calorimeter (MASC) covers the 68-190 milliradian region. Both are silicon-tungsten sampling calorimeters; the LMSAT employs 23 layers of 0.86 X(sub 0) sampling, while the MASC has 10 layers of 1.74 X(sub 0) sampling. We present results from the first run of the SLC with the SLD on beamline.

  3. First results from the SLD silicon calorimeters

    SciTech Connect

    Berridge, S.C.; Bugg, W.M.; Kroeger, R.S.; Weidemann, A.W.; White, S.L.; Brau, J.E.; Frey, R.; Furuno, K.; Huber, J.; Hwang, H.; Park, H.; Pitts, K.T.; Zeitlin, C.J.; Gioumousis, A.; Haller, G.; Seward, P.

    1992-07-01

    The small-angle calorimeters of the SLD were successfully operated during the recent SLC engineering run. The Luminosity Monitor and Small-Angle Tagger (LMSAT) covers the angular region between 28 and 68 milliradians from the beam axis, while the Medium-Angle Silicon Calorimeter (MASC) covers the 68--190 milliradian region. Both are silicon-tungsten sampling calorimeters; the LMSAT employs 23 layers of 0.86 X{sub 0} sampling, while the MASC has 10 layers of 1.74 X{sub 0} sampling. We present results from the first run of the SLC with the SLD on beamline.

  4. 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 PAGES

    Khajeh, Jahan Ali; Ju, Jeong Ho; Gupta, Yogesh K.; ...

    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

  5. 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.

  6. Vapor Pressure and Evaporation Coefficient of Silicon Monoxide over a Mixture of Silicon and Silica

    NASA Technical Reports Server (NTRS)

    Ferguson, Frank T.; Nuth, Joseph A., III

    2012-01-01

    The evaporation coefficient and equilibrium vapor pressure of silicon monoxide over a mixture of silicon and vitreous silica have been studied over the temperature range (1433 to 1608) K. The evaporation coefficient for this temperature range was (0.007 plus or minus 0.002) and is approximately an order of magnitude lower than the evaporation coefficient over amorphous silicon monoxide powder and in general agreement with previous measurements of this quantity. The enthalpy of reaction at 298.15 K for this reaction was calculated via second and third law analyses as (355 plus or minus 25) kJ per mol and (363.6 plus or minus 4.1) kJ per mol respectively. In comparison with previous work with the evaporation of amorphous silicon monoxide powder as well as other experimental measurements of the vapor pressure of silicon monoxide gas over mixtures of silicon and silica, these systems all tend to give similar equilibrium vapor pressures when the evaporation coefficient is correctly taken into account. This provides further evidence that amorphous silicon monoxide is an intimate mixture of small domains of silicon and silica and not strictly a true compound.

  7. Iodine status of young Burkinabe children receiving small-quantity lipid-based nutrient supplements and iodised salt: a cluster-randomised trial.

    PubMed

    Hess, Sonja Y; Abbeddou, Souheila; Yakes Jimenez, Elizabeth; Ouédraogo, Jean-Bosco; Brown, Kenneth H

    2015-12-14

    The objective of the present study was to assess the impact of providing small-quantity lipid-based nutrient supplements (SQ-LNS) on the I status of young Burkinabe children. In total, thirty-four communities were assigned to intervention (IC) or non-intervention cohorts (NIC). IC children were randomly assigned to receive 20 g lipid-based nutrient supplements (LNS)/d containing 90 µg I with 0 or 10 mg Zn from 9 to 18 months of age, and NIC children received no SQ-LNS. All the children were exposed to iodised salt through the national salt iodization programme. Spot urinary iodine (UI), thyroid-stimulating hormone (TSH) and total thyroxine (T4) in dried blood spots as well as plasma thyroglobulin (Tg) concentrations were assessed at 9 and 18 months of age among 123 IC and fifty-six NIC children. At baseline and at 18 months, UI, TSH and T4 did not differ between cohorts. Tg concentration was higher in the NIC v. IC at baseline, but this difference did not persist at 18 months of age. In both cohorts combined, the geometric mean of UI was 339·2 (95% CI 298·6, 385·2) µg/l, TSH 0·8 (95% CI 0·7, 0·8) mU/l, T4 118 (95 % CI 114, 122) nmol/l and Tg 26·0 (95% CI 24·3, 27·7) µg/l at 18 months of age. None of the children had elevated TSH at 18 months of age. Marginally more children in NIC (8·9%) had low T4 (15 ppm). A reduction of SQ-LNS I content could be considered in settings with similarly successful salt iodisation programmes.

  8. Slow-down or speed-up of inter- and intra-cluster diffusion of controversial knowledge in stubborn communities based on a small world network

    NASA Astrophysics Data System (ADS)

    Ausloos, Marcel

    2015-06-01

    Diffusion of knowledge is expected to be huge when agents are open minded. The report concerns a more difficult diffusion case when communities are made of stubborn agents. Communities having markedly different opinions are for example the Neocreationist and Intelligent Design Proponents (IDP), on one hand, and the Darwinian Evolution Defenders (DED), on the other hand. The case of knowledge diffusion within such communities is studied here on a network based on an adjacency matrix built from time ordered selected quotations of agents, whence for inter- and intra-communities. The network is intrinsically directed and not necessarily reciprocal. Thus, the adjacency matrices have complex eigenvalues; the eigenvectors present complex components. A quantification of the slow-down or speed-up effects of information diffusion in such temporal networks, with non-Markovian contact sequences, can be made by comparing the real time dependent (directed) network to its counterpart, the time aggregated (undirected) network, - which has real eigenvalues. In order to do so, small world networks which both contain an odd number of nodes are studied and compared to similar networks with an even number of nodes. It is found that (i) the diffusion of knowledge is more difficult on the largest networks; (ii) the network size influences the slowing-down or speeding-up diffusion process. Interestingly, it is observed that (iii) the diffusion of knowledge is slower in IDP and faster in DED communities. It is suggested that the finding can be "rationalized", if some "scientific quality" and "publication habit" is attributed to the agents, as common sense would guess. This finding offers some opening discussion toward tying scientific knowledge to belief.

  9. Quintuplet Cluster

    NASA Technical Reports Server (NTRS)

    1999-01-01

    Penetrating 25,000 light-years of obscuring dust and myriad stars, NASA's Hubble Space Telescope has provided the clearest view yet of one of the largest young clusters of stars inside our Milky Way galaxy, located less than 100 light-years from the very center of the Galaxy. Having the equivalent mass greater than 10,000 stars like our sun, the monster cluster is ten times larger than typical young star clusters scattered throughout our Milky Way. It is destined to be ripped apart in just a few million years by gravitational tidal forces in the galaxy's core. But in its brief lifetime it shines more brightly than any other star cluster in the Galaxy. Quintuplet Cluster is 4 million years old. It has stars on the verge of blowing up as supernovae. It is the home of the brightest star seen in the galaxy, called the Pistol star. This image was taken in infrared light by Hubble's NICMOS camera in September 1997. The false colors correspond to infrared wavelengths. The galactic center stars are white, the red stars are enshrouded in dust or behind dust, and the blue stars are foreground stars between us and the Milky Way's center. The cluster is hidden from direct view behind black dust clouds in the constellation Sagittarius. If the cluster could be seen from earth it would appear to the naked eye as a 3rd magnitude star, 1/6th of a full moon's diameter apart.

  10. Glass-silicon column

    DOEpatents

    Yu, Conrad M.

    2003-12-30

    A glass-silicon column that can operate in temperature variations between room temperature and about 450.degree. C. The glass-silicon column includes large area glass, such as a thin Corning 7740 boron-silicate glass bonded to a silicon wafer, with an electrode embedded in or mounted on glass of the column, and with a self alignment silicon post/glass hole structure. The glass/silicon components are bonded, for example be anodic bonding. In one embodiment, the column includes two outer layers of silicon each bonded to an inner layer of glass, with an electrode imbedded between the layers of glass, and with at least one self alignment hole and post arrangement. The electrode functions as a column heater, and one glass/silicon component is provided with a number of flow channels adjacent the bonded surfaces.

  11. Porous silicon gettering

    SciTech Connect

    Tsuo, Y.S.; Menna, P.; Al-Jassim, M.

    1995-08-01

    We have studied a novel extrinsic gettering method that utilizes the very large surface areas, produced by porous silicon etch on both front and back surfaces of the silicon wafer, as gettering sites. In this method, a simple and low-cost chemical etching is used to generate the porous silicon layers. Then, a high-flux solar furnace (HFSF) is used to provide high-temperature annealing and the required injection of silicon interstitials. The gettering sites, along with the gettered impurities, can be easily removed at the end the process. The porous silicon removal process consists of oxidizing the porous silicon near the end the gettering process followed by sample immersion in HF acid. Each porous silicon gettering process removes up to about 10 {mu}m of wafer thickness. This gettering process can be repeated so that the desired purity level is obtained.

  12. Drug delivery via porous silicon: a focused patent review.

    PubMed

    Kulyavtsev, Paulina A; Spencer, Roxanne P

    2017-03-01

    Although silicon is more commonly associated with computer chips than with drug delivery, with the discovery that porous silicon is a viable biocompatible material, mesoporous silicon with pores between 2 and 50 nm has been loaded with small molecule and biomolecule therapeutics and safely implanted for controlled release. As porous silicon is readily oxidized, porous silica must also be considered for drug delivery applications. Since 2010, only a limited number of US patents have been granted, primarily for ophthalmologic and immunotherapy applications, in contrast to the growing body of technical literature in this area.

  13. Spitzer Clusters

    NASA Astrophysics Data System (ADS)

    Krick, Kessica

    This proposal is a specific response to the strategic goal of NASA's research program to "discover how the universe works and explore how the universe evolved into its present form." Towards this goal, we propose to mine the Spitzer archive for all observations of galaxy groups and clusters for the purpose of studying galaxy evolution in clusters, contamination rates for Sunyaev Zeldovich cluster surveys, and to provide a database of Spitzer observed clusters to the broader community. Funding from this proposal will go towards two years of support for a Postdoc to do this work. After searching the Spitzer Heritage Archive, we have found 194 unique galaxy groups and clusters that have data from both the Infrared array camera (IRAC; Fazio et al. 2004) at 3.6 - 8 microns and the multiband imaging photometer for Spitzer (MIPS; Rieke et al. 2004) at 24microns. This large sample will add value beyond the individual datasets because it will be a larger sample of IR clusters than ever before and will have sufficient diversity in mass, redshift, and dynamical state to allow us to differentiate amongst the effects of these cluster properties. An infrared sample is important because it is unaffected by dust extinction while at the same time is an excellent measure of both stellar mass (IRAC wavelengths) and star formation rate (MIPS wavelengths). Additionally, IRAC can be used to differentiate star forming galaxies (SFG) from active galactic nuclei (AGN), due to their different spectral shapes in this wavelength regime. Specifically, we intend to identify SFG and AGN in galaxy groups and clusters. Groups and clusters differ from the field because the galaxy densities are higher, there is a large potential well due mainly to the mass of the dark matter, and there is hot X-ray gas (the intracluster medium; ICM). We will examine the impact of these differences in environment on galaxy formation by comparing cluster properties of AGN and SFG to those in the field. Also, we will

  14. Effects of excess silicon on the 1540 nm Er3+ luminescence in silicon rich oxynitride films

    NASA Astrophysics Data System (ADS)

    Xu, Lingbo; Jin, Lu; Li, Dongsheng; Yang, Deren

    2013-08-01

    Indirect excitation of Er3+ ions via energy transfer from silicon nano-clusters (Si-NCs) is demonstrated in silicon rich oxynitride films with different Si excess concentrations. Excess Si shows competitive effects on Er3+ luminescence. It could enhance the Er3+ emission efficiency while it degrades the energy transfer efficiency and density of optically active Er3+ ions at the same time. Furthermore, coalescence of Si-NCs is observed in the samples with high Si excess concentrations, reducing the density of sensitizers and their coupling with Er.

  15. Galaxy Clusters

    NASA Astrophysics Data System (ADS)

    Miller, Christopher J. Miller

    2012-03-01

    There are many examples of clustering in astronomy. Stars in our own galaxy are often seen as being gravitationally bound into tight globular or open clusters. The Solar System's Trojan asteroids cluster at the gravitational Langrangian in front of Jupiter’s orbit. On the largest of scales, we find gravitationally bound clusters of galaxies, the Virgo cluster (in the constellation of Virgo at a distance of ˜50 million light years) being a prime nearby example. The Virgo cluster subtends an angle of nearly 8◦ on the sky and is known to contain over a thousand member galaxies. Galaxy clusters play an important role in our understanding of theUniverse. Clusters exist at peaks in the three-dimensional large-scale matter density field. Their sky (2D) locations are easy to detect in astronomical imaging data and their mean galaxy redshifts (redshift is related to the third spatial dimension: distance) are often better (spectroscopically) and cheaper (photometrically) when compared with the entire galaxy population in large sky surveys. Photometric redshift (z) [Photometric techniques use the broad band filter magnitudes of a galaxy to estimate the redshift. Spectroscopic techniques use the galaxy spectra and emission/absorption line features to measure the redshift] determinations of galaxies within clusters are accurate to better than delta_z = 0.05 [7] and when studied as a cluster population, the central galaxies form a line in color-magnitude space (called the the E/S0 ridgeline and visible in Figure 16.3) that contains galaxies with similar stellar populations [15]. The shape of this E/S0 ridgeline enables astronomers to measure the cluster redshift to within delta_z = 0.01 [23]. The most accurate cluster redshift determinations come from spectroscopy of the member galaxies, where only a fraction of the members need to be spectroscopically observed [25,42] to get an accurate redshift to the whole system. If light traces mass in the Universe, then the locations

  16. Star clusters

    NASA Astrophysics Data System (ADS)

    Labhardt, Lukas; Binggeli, Bruno

    Star clusters are at the heart of astronomy, being key objects for our understanding of stellar evolution and galactic structure. Observations with the Hubble Space Telescope and other modern equipment have revealed fascinating new facts about these galactic building blocks. This book provides two comprehensive and up-to-date, pedagogically designed reviews on star clusters by two well-known experts in the field. Bruce Carney presents our current knowledge of the relative and absolute ages of globular clusters and the chemical history of our Galaxy. Bill Harris addresses globular clusters in external galaxies and their use as tracers of galaxy formation and cosmic distance indicators. The book is written for graduate students as well as professionals in astronomy and astrophysics.

  17. Occupational Clusters.

    ERIC Educational Resources Information Center

    Pottawattamie County School System, Council Bluffs, IA.

    The 15 occupational clusters (transportation, fine arts and humanities, communications and media, personal service occupations, construction, hospitality and recreation, health occupations, marine science occupations, consumer and homemaking-related occupations, agribusiness and natural resources, environment, public service, business and office…

  18. Method for silicon carbide production by reacting silica with hydrocarbon gas

    DOEpatents

    Glatzmaier, G.C.

    1994-06-28

    A method is described for producing silicon carbide particles using a silicon source material and a hydrocarbon. The method is efficient and is characterized by high yield. Finely divided silicon source material is contacted with hydrocarbon at a temperature of 400 C to 1000 C where the hydrocarbon pyrolyzes and coats the particles with carbon. The particles are then heated to 1100 C to 1600 C 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. 5 figures.

  19. Method for silicon carbide production by reacting silica with hydrocarbon gas

    DOEpatents

    Glatzmaier, Gregory C.

    1994-01-01

    A method is described for producing silicon carbide particles using a silicon source material and a hydrocarbon. The method is efficient and is characterized by high yield. Finely divided silicon source material is contacted with hydrocarbon at a temperature of 400.degree. C. to 1000.degree. C. where the hydrocarbon pyrolyzes and coats the particles with carbon. The particles are then heated to 1100.degree. C. to 1600.degree. C. 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.

  20. Cluster generator

    DOEpatents

    Donchev, Todor I.; Petrov, Ivan G.

    2011-05-31

    Described herein is an apparatus and a method for producing atom clusters based on a gas discharge within a hollow cathode. The hollow cathode includes one or more walls. The one or more walls define a sputtering chamber within the hollow cathode and include a material to be sputtered. A hollow anode is positioned at an end of the sputtering chamber, and atom clusters are formed when a gas discharge is generated between the hollow anode and the hollow cathode.