WorldWideScience

Sample records for atomic clusters

  1. Atomic mobility in energetic cluster deposition

    Institute of Scientific and Technical Information of China (English)

    PAN Zheng-Ying; WANG Yue-Xia; WEI Qi; LI Zhi-Jie; ZHOU Liang; ZHANG Liang-Kun

    2004-01-01

    This paper tries to outline the influence of atomic mobility on the initial fabrication of thin films formed by LECBD. Based on our recent studies on low-energy cluster beam deposition (LECBD) by molecular dynamics simulation, two examples, the deposition of small carbon clusters on Si and diamond surfaces and Al clusters on Ni substrate, were mainly discussed. The impact energy of the cluster ranges from 0.1 eV to 100 eV. In the former case,the mobility and the lateral migration of surface atoms, especially the recoil atoms, are enhanced with increasing the impact energy, which promote the film to be smoother and denser. For the latter case, the transverse kinetic energy of cluster atoms, caused mainly by the collision between moving cluster atoms, dominates the lateral spread of cluster atoms on the surface, which is contributive to layer-by-layer growth of thin films. Our result is consistent with the experimental observations that the film structure is strongly dependent on the impact energy. In addition, it elucidates that the atomic mobility takes a leading role in the structure characteristic of films formed by LECBD.

  2. On clusters and clustering from atoms to fractals

    CERN Document Server

    Reynolds, PJ

    1993-01-01

    This book attempts to answer why there is so much interest in clusters. Clusters occur on all length scales, and as a result occur in a variety of fields. Clusters are interesting scientifically, but they also have important consequences technologically. The division of the book into three parts roughly separates the field into small, intermediate, and large-scale clusters. Small clusters are the regime of atomic and molecular physics and chemistry. The intermediate regime is the transitional regime, with its characteristics including the onset of bulk-like behavior, growth and aggregation, a

  3. The 13-atom encapsulated gold cage clusters

    Institute of Scientific and Technical Information of China (English)

    Zhang Chuan-Hui; Cui Hang; Shen Jiang

    2012-01-01

    The structure and the magnetic moment of transition metal encapsulated in a Au12 cage cluster have been studied by using the density functional theory.The results show that all of the transition metal atoms (TMA) can embed into the Au12 cage and increase the stability of the clusters except Mn.Half of them have the Ih or Oh symmetry.The curves of binding energy have oscillation characteristics when the extra-nuclear electrons increase; the reason for this may be the interaction between parity changes of extra-nuclear electrons and Au atoms.The curves of highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap also have oscillation characteristics when the extra-nuclear electrons increase.The binding energies of many M@Au12 clusters are much larger than that of the pure Aut3 cluster,while the gaps of some of them are less than that of Au13,so maybe Cr@Au12,Nb@Au12,and W@Au12 clusters are most stable in fact.For magnetic calculations,some clusters are quenched totally,but the Au13 cluster has the largest magnetic moment of 5 μB.When the number of extra-nuclear electrons of the encapsulated TMA is even,the magnetic moment of relevant M@Au12 cluster is even,and so are the odd ones.

  4. Beyond organic chemistry: aromaticity in atomic clusters.

    Science.gov (United States)

    Boldyrev, Alexander I; Wang, Lai-Sheng

    2016-04-28

    We describe joint experimental and theoretical studies carried out collaboratively in the authors' labs for understanding the structures and chemical bonding of novel atomic clusters, which exhibit aromaticity. The concept of aromaticity was first discovered to be useful in understanding the square-planar unit of Al4 in a series of MAl4(-) bimetallic clusters that led to discoveries of aromaticity in many metal cluster systems, including transition metals and similar cluster motifs in solid compounds. The concept of aromaticity has been found to be particularly powerful in understanding the stability and bonding in planar boron clusters, many of which have been shown to be analogous to polycyclic aromatic hydrocarbons in their π bonding. Stimulated by the multiple aromaticity in planar boron clusters, a design principle has been proposed for stable metal-cerntered aromatic molecular wheels of the general formula, M@Bn(k-). A series of such borometallic aromatic wheel complexes have been produced in supersonic cluster beams and characterized experimentally and theoretically, including Ta@B10(-) and Nb@B10(-), which exhibit the highest coordination number in two dimensions. PMID:26864511

  5. Beyond organic chemistry: aromaticity in atomic clusters.

    Science.gov (United States)

    Boldyrev, Alexander I; Wang, Lai-Sheng

    2016-04-28

    We describe joint experimental and theoretical studies carried out collaboratively in the authors' labs for understanding the structures and chemical bonding of novel atomic clusters, which exhibit aromaticity. The concept of aromaticity was first discovered to be useful in understanding the square-planar unit of Al4 in a series of MAl4(-) bimetallic clusters that led to discoveries of aromaticity in many metal cluster systems, including transition metals and similar cluster motifs in solid compounds. The concept of aromaticity has been found to be particularly powerful in understanding the stability and bonding in planar boron clusters, many of which have been shown to be analogous to polycyclic aromatic hydrocarbons in their π bonding. Stimulated by the multiple aromaticity in planar boron clusters, a design principle has been proposed for stable metal-cerntered aromatic molecular wheels of the general formula, M@Bn(k-). A series of such borometallic aromatic wheel complexes have been produced in supersonic cluster beams and characterized experimentally and theoretically, including Ta@B10(-) and Nb@B10(-), which exhibit the highest coordination number in two dimensions.

  6. Organising Atoms, Clusters and Proteins on Surfaces

    Science.gov (United States)

    Palmer, Richard E.

    2008-10-01

    This talk will discuss new developments in the creation of nanoscale surface features and their applications in biomedicine. Electron-surface interactions and plasma methods play a crucial role in both the production and analysis of these ``atomic architectures.'' At the extreme limit, electron injection from the tip of a scanning tunnelling microscope (STM) enables bond-selective manipulation of individual polyatomic molecules [1]. On a more practical level, the controlled deposition of size-selected clusters [2], generated by magnetron sputtering and gas condensation followed by mass selection, represents a surprisingly efficient route to the fabrication of surface features of size 1-10 nm, the size scale of biological molecules such as proteins. STM and AFM measurements show the clusters can act as binding sites for individual protein molecules. For example, the pinning of size-selected AuN clusters (N = 1--2000) to the (hydrophobic) graphite surface presents bindings site for sulphur atoms and thus for the cysteine residues in protein molecules. Systematic studies of different proteins [3] provide ``ground rules'' for residue-specific protein immobilisation by clusters and have led to the development of a novel biochip for protein screening by a spin-off company. The 3D atomic structure of the clusters is highly relevant to such applications. We show that measurement of the scattered electron beam intensity - specifically, the high angle annular dark field (HAADF) signal - in the scanning transmission electron microscope (STEM) allows us (a) to count the number of atoms in a cluster on the surface and (b) to determine a 3D atom-density map of the cluster when an aberration-corrected STEM is used [4]. 1. P.A. Sloan and R.E. Palmer, Nature 434 367 (2005). 2. S. Pratontep, P. Preece, C. Xirouchaki, R.E. Palmer, C.F. Sanz-Navarro, S.D. Kenny and R. Smith, Phys. Rev. Lett. 90 055503 (2003). 3. R.E. Palmer, S. Pratontep and H.-G. Boyen, Nature Materials 2 443 (2003

  7. Quantum Monte Carlo methods and lithium cluster properties. [Atomic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Owen, R.K.

    1990-12-01

    Properties of small lithium clusters with sizes ranging from n = 1 to 5 atoms were investigated using quantum Monte Carlo (QMC) methods. Cluster geometries were found from complete active space self consistent field (CASSCF) calculations. A detailed development of the QMC method leading to the variational QMC (V-QMC) and diffusion QMC (D-QMC) methods is shown. The many-body aspect of electron correlation is introduced into the QMC importance sampling electron-electron correlation functions by using density dependent parameters, and are shown to increase the amount of correlation energy obtained in V-QMC calculations. A detailed analysis of D-QMC time-step bias is made and is found to be at least linear with respect to the time-step. The D-QMC calculations determined the lithium cluster ionization potentials to be 0.1982(14) (0.1981), 0.1895(9) (0.1874(4)), 0.1530(34) (0.1599(73)), 0.1664(37) (0.1724(110)), 0.1613(43) (0.1675(110)) Hartrees for lithium clusters n = 1 through 5, respectively; in good agreement with experimental results shown in the brackets. Also, the binding energies per atom was computed to be 0.0177(8) (0.0203(12)), 0.0188(10) (0.0220(21)), 0.0247(8) (0.0310(12)), 0.0253(8) (0.0351(8)) Hartrees for lithium clusters n = 2 through 5, respectively. The lithium cluster one-electron density is shown to have charge concentrations corresponding to nonnuclear attractors. The overall shape of the electronic charge density also bears a remarkable similarity with the anisotropic harmonic oscillator model shape for the given number of valence electrons.

  8. Alpha-cluster model of atomic nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Sosin, Zbigniew; Kallunkathariyil, Jinesh [Jagiellonian University, M. Smoluchowski Institute of Physics, Krakow (Poland); Blocki, Jan [NCBJ, Theoretical Physics Division (BP2), Swierk (Poland); Lukasik, Jerzy; Pawlowski, Piotr [IFJ PAN, Krakow (Poland)

    2016-05-15

    The description of a nuclear system in its ground state and at low excitations based on the equation of state (EoS) around normal density is presented. In the expansion of the EoS around the saturation point, additional spin polarization terms are taken into account. These terms, together with the standard symmetry term, are responsible for the appearance of the α-like clusters in the ground-state configurations of the N=Z even-even nuclei. At the nuclear surface these clusters can be identified as alpha particles. A correction for the surface effects is introduced for atomic nuclei. Taking into account an additional interaction between clusters the binding energies and sizes of the considered nuclei are very accurately described. The limits of the EoS parameters are established from the properties of the α, {sup 3}He and t particles. (orig.)

  9. Clusters of atoms and molecules theory, experiment, and clusters of atoms

    CERN Document Server

    1994-01-01

    Clusters of Atoms and Molecules is devoted to theoretical concepts and experimental techniques important in the rapidly expanding field of cluster science. Cluster properties are dicussed for clusteres composed of alkali metals, semiconductors, transition metals, carbon, oxides and halides of alkali metals, rare gases, and neutral molecules. The book is composed of several well-integrated treatments all prepared by experts. Each contribution starts out as simple as possible and ends with the latest results so that the book can serve as a text for a course, an introduction into the field, or as a reference book for the expert.

  10. Magnetic anisotropies of late transition metal atomic clusters

    OpenAIRE

    Fernández-Seivane, Lucas; Ferrer, Jaime

    2006-01-01

    We analyze the impact of the magnetic anisotropy on the geometric structure and magnetic ordering of small atomic clusters of palladium, iridium, platinum and gold, using Density Functional Theory. Our results highlight the absolute need to include self-consistently the spin orbit interaction in any simulation of the magnetic properties of small atomic clusters, and a complete lack of universality in the magnetic anisotropy of small-sized atomic clusters.

  11. Atomic structures of 13-atom clusters by density functional theory

    Science.gov (United States)

    Chen, Hsin-Yi; Wei, Ching-Ming

    2007-03-01

    The 13-atom cluster structures of the alkaline metals, alkaline earth metals, boron group, 3d, 4d, and 5d transition metals in the periodic table, and Pb are investigated by density functional theory with three kinds of exchange correlation approximation: i) LDA (Local Density Approximation), ii) GGA (Generalized Gradient Approximation) [1], and iii) PBE (Perdew-Burke-Ernzerhof) [2]. The results mainly focus on five 3-D structures: icosahedral, cuboctahedral, hexagonal-closed packed, body-center cubic, decahedral, and the other two layer structures: buckled biplanar (bbp) and garrison-cap biplanar (gbp) structures. Limited by accuracy of exchange correlation approximation, two interesting results are found. The ground states of Ca13, Sr13, Ba13, Sc13, Y13, La13, Ti13, Zr13, and Hf13 are icosahedral structures. The clusters of Ir13, Pt13, Cu13, Ag13, and Au13 are more favorable for layer structures (i.e. bbp and gbp) than the other five 3-D structures. [1] J. P. Perdew et al., Phys. Rev. B 46, 6671 (1992). [2] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

  12. Reaction of tungsten anion clusters with molecular and atomic nitrogen

    OpenAIRE

    Kim, Young Dok; Stolcic, Davor; Fischer, Matthias; Ganteför, Gerd

    2003-01-01

    Ultraviolet photoelectron spectra for WnN-2 (n=1 8) clusters produced by addition of atomic and molecular nitrogen on W anion clusters are presented. Evidence is provided that molecular chemisorption of N2 is more stable than the dissociative one on tungsten anion clusters consisting of eight atoms or less, which is completely different from the results on tungsten bulk surfaces. A general tendency toward molecular chemisorption for small clusters can be explained by reduced charge transfer f...

  13. Nanophase materials assembled from atomic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Siegel, R.W.

    1989-09-01

    The preparation of atomic clusters of metals and ceramics by means of the gas-condensation method, followed by their in situ consolidation under high-vacuum conditions, has recently led to the synthesis of a new class of ultrafine-grained materials for which their physics is intimately coupled with their application. These nanophase materials, with 2 to 20 nm grain sizes, appear to have properties that are often rather different from conventional materials, and also processing characteristics that are greatly improved. The nanophase synthesis method described here should enable the design of materials heretofore unavailable, with improved or unique properties, based upon an understanding of the physics of these new materials. 23 refs., 8 figs.

  14. Sequential oxygen atom chemisorption on surfaces of small iron Clusters

    International Nuclear Information System (INIS)

    We report photoelectron spectra of iron oxide clusters, FexOy- (x=1 endash 4, y=1 endash 6). For a given x, we find that the electron affinity increases with the number of O atoms, consistent with an increasing degree of oxidation. The results are interpreted based on charge transfer interactions between the Fex clusters and the O atoms, and provide key information about the oxide cluster structures, in which each O atom is suggested to locate on the surface of the clusters for the x=3 and 4 series. These clusters provide novel model systems to understand the electronic structure of bulk iron oxides. copyright 1996 The American Physical Society

  15. Quantum fluctuation effects on nuclear fragment and atomic cluster formation

    Energy Technology Data Exchange (ETDEWEB)

    Ohnishi, Akira [Hokkaido Univ., Sapporo (Japan). Dept. of Physics; Randrup, J.

    1997-05-01

    We investigate the nuclear fragmentation and atomic cluster formation by means of the recently proposed quantal Langevin treatment. It is shown that the effect of the quantal fluctuation is in the opposite direction in nuclear fragment and atomic cluster size distribution. This tendency is understood through the effective classical temperature for the observables. (author)

  16. Unraveling the atomic structure of ultrafine iron clusters

    KAUST Repository

    Wang, Hongtao

    2012-12-18

    Unraveling the atomic structures of ultrafine iron clusters is critical to understanding their size-dependent catalytic effects and electronic properties. Here, we describe the stable close-packed structure of ultrafine Fe clusters for the first time, thanks to the superior properties of graphene, including the monolayer thickness, chemical inertness, mechanical strength, electrical and thermal conductivity. These clusters prefer to take regular planar shapes with morphology changes by local atomic shuffling, as suggested by the early hypothesis of solid-solid transformation. Our observations differ from observations from earlier experimental study and theoretical model, such as icosahedron, decahedron or cuboctahedron. No interaction was observed between Fe atoms or clusters and pristine graphene. However, preferential carving, as observed by other research groups, can be realized only when Fe clusters are embedded in graphene. The techniques introduced here will be of use in investigations of other clusters or even single atoms or molecules.

  17. Structures of 38-atom gold-platinum nanoalloy clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ong, Yee Pin; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    Bimetallic nanoclusters, such as gold-platinum nanoclusters, are nanomaterials promising wide range of applications. We perform a numerical study of 38-atom gold-platinum nanoalloy clusters, Au{sub n}Pt{sub 38−n} (0 ≤ n ≤ 38), to elucidate the geometrical structures of these clusters. The lowest-energy structures of these bimetallic nanoclusters at the semi-empirical level are obtained via a global-minimum search algorithm known as parallel tempering multi-canonical basin hopping plus genetic algorithm (PTMBHGA), in which empirical Gupta many-body potential is used to describe the inter-atomic interactions among the constituent atoms. The structures of gold-platinum nanoalloy clusters are predicted to be core-shell segregated nanoclusters. Gold atoms are observed to preferentially occupy the surface of the clusters, while platinum atoms tend to occupy the core due to the slightly smaller atomic radius of platinum as compared to gold’s. The evolution of the geometrical structure of 38-atom Au-Pt clusters displays striking similarity with that of 38-atom Au-Cu nanoalloy clusters as reported in the literature.

  18. On metallic clusters squeezed in atomic cages

    CERN Document Server

    Apostol, M

    1996-01-01

    The stability of metallic clusters of sodium (Na) in the octahedral cages of Na-doped fullerites Na6C60 and Na11C60 is discussed within a Thomas-Fermi model. It is shown that the tetrahedral Na4-cluster in Na6C60 has an electric charge of cca. +2.7 (in electron charge units), while the body-centered cubic Na9-cluster in Na11C60 is almost electrically neutral.

  19. Quantum Algebraic Symmetries in Nuclei, Molecules and Atomic Clusters

    OpenAIRE

    Bonatsos, Dennis; Daskaloyannis, C.

    1999-01-01

    Various applications of quantum algebraic techniques in nuclear structure physics and in molecular physics are briefly reviewed and a recent application of these techniques to the structure of atomic clusters is discussed in more detail.

  20. Fusion and fission of atomic clusters: recent advances

    DEFF Research Database (Denmark)

    Obolensky, Oleg I.; Solov'yov, Ilia; Solov'yov, Andrey V.;

    2005-01-01

    We review recent advances made by our group in finding optimized geometries of atomic clusters as well as in description of fission of charged small metal clusters. We base our approach to these problems on analysis of multidimensional potential energy surface. For the fusion process we have...... developed an effective scheme of adding new atoms to stable cluster geometries of larger clusters in an efficient way. We apply this algorithm to finding geometries of metal and noble gas clusters. For the fission process the analysis of the potential energy landscape calculated on the ab initio level...... of theory allowed us to obtain very detailed information on energetics and pathways of the different fission channels for the Na^2+_10 clusters....

  1. Thermodynamics of small clusters of atoms: A molecular dynamics simulation

    DEFF Research Database (Denmark)

    Damgaard Kristensen, W.; Jensen, E. J.; Cotterill, Rodney M J

    1974-01-01

    The thermodynamic properties of clusters containing 55, 135, and 429 atoms have been calculated using the molecular dynamics method. Structural and vibrational properties of the clusters were examined at different temperatures in both the solid and the liquid phase. The nature of the melting...

  2. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Solov'yov, Andrey V.;

    2004-01-01

    The optimized structure and electronic properties of small sodium and magnesium clusters have been investigated using it ab initio theoretical methods based on density-functional theory and post-Hartree-Fock many-body perturbation theory accounting for all electrons in the system. A new theoretical...... framework for modelling the fusion process of noble gas clusters is presented. We report the striking correspondence of the peaks in the experimentally measured abundance mass spectra with the peaks in the size-dependence of the second derivative of the binding energy per atom calculated for the chain...... of the noble gas clusters up to 150 atoms....

  3. Coupled-cluster computations of atomic nuclei

    CERN Document Server

    Hagen, G; Hjorth-Jensen, M; Dean, D J

    2013-01-01

    In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei with product-state references, and it describes many aspects of weakly bound and unbound nuclei. This report reviews the technical and conceptual developments of this method in nuclear physics, and the results of coupled-cluster calculations for nucleonic matter, and for exotic isotopes of helium, oxygen, calcium, and some of their neighbors.

  4. Chemisorption and reactions on clusters of nickel atoms

    Science.gov (United States)

    Waber, J. T.; Adachi, H.; Yu, T.

    1982-01-01

    The nucleation and growth of metallic clusters on a substantially amorphous substrate are discussed with emphasis on the geometrical and electronic structure of the clusters. Several clusters of different symmetry containing five to nine nickel atoms were studied. It was found that the energy range of primary d-like states is not significantly different from the width of the d-band states in nickel metal, as long as the interatomic distance is comparable to that in the bulk metal. The approach of one or more molecules to the cluster is examined using at the hydrogenation of acetylene and the dehydrogenation of ethylene as examples.

  5. Cluster variation method in the atomic ordering theory

    International Nuclear Information System (INIS)

    A brief review is presented of the history of the origin, generalization, and the application of one of modern methods for the examination of cooperative phenomena to the theory of atomic ordering. The method has been named ''cluster variation method''. Using a computer, mathematical difficulties have been overcome; and the interest to the cluster variation method has considerarably increased. The results are discussed, which have been obtained by the above method for binary alloys with a face-centered cubic lattice or with space-centered one. Considered is the theory of atomic ordering in ternary alloys according to the type of binary superstructures, L12 and L10. The cluster variation method is applicable to a new model of the alloy, too. The method allows the range of problems to be expanded, which are solved in the statistical theory of atomic ordering

  6. Chemically induced magnetism in atomically precise gold clusters.

    Science.gov (United States)

    Krishna, Katla Sai; Tarakeshwar, Pilarisetty; Mujica, Vladimiro; Kumar, Challa S S R

    2014-03-12

    Comparative theoretical and experimental investigations are reported into chemically induced magnetism in atomically-precise, ligand-stabilized gold clusters Au25 , Au38 and Au55 . The results indicate that [Au25 (PPh3 )10 (SC12 H25 )5 Cl2 ](2+) and Au38 (SC12 H25 )24 are diamagnetic, Au25 (SC2 H4 Ph)18 is paramagnetic, and Au55 (PPh3 )12 Cl6 , is ferromagnetic at room temperature. Understanding the magnetic properties resulting from quantum size effects in such atomically precise gold clusters could lead to new fundamental discoveries and applications.

  7. Photoelectron imaging, probe of the dynamics: from atoms... to clusters

    International Nuclear Information System (INIS)

    This thesis concerns the study of the deexcitation of clusters and atoms by photoelectron imaging. The first part is dedicated to thermionic emission of a finite size system. A 3-dimensional imaging setup allows us to measure the time evolution of the kinetic energy spectrum of electrons emitted from different clusters (Wn-, Cn-, C60). Then we have a direct access to the fundamental quantities which characterize this statistical emission: the temperature of the finite heat bath and the decay rate. The second part concerns the ionization of atomic Rydberg states placed in a static electric field. We performed the first experiment of photoionization microscopy which allows us to obtain a picture which is the macroscopic projection of the electronic wave function. Then we have access to the detail of the photoionization and particularly to the quantum properties of the electron usually confined at the atomic scale. (author)

  8. Model study in chemisorption: atomic hydrogen on beryllium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Bauschlicher, C.W. Jr.

    1976-08-01

    The interaction between atomic hydrogen and the (0001) surface of Be metal has been studied by ab initio electronic structure theory. Self-consistent-field (SCF) calculations have been performed using minimum, optimized minimum, double zeta and mixed basis sets for clusters as large as 22 Be atoms. The binding energy and equilibrium geometry (the distance to the surface) were determined for 4 sites. Both spatially restricted (the wavefunction was constrained to transform as one of the irreducible representations of the molecular point group) and unrestricted SCF calculations were performed. Using only the optimized minimum basis set, clusters containing as many as 22 beryllium atoms have been investigated. From a variety of considerations, this cluster is seen to be nearly converged within the model used, providing the most reliable results for chemisorption. The site dependence of the frequency is shown to be a geometrical effect depending on the number and angle of the bonds. The diffusion of atomic hydrogen through a perfect beryllium crystal is predicted to be energetically unfavorable. The cohesive energy, the ionization energy and the singlet-triplet separation were computed for the clusters without hydrogen. These quantities can be seen as a measure of the total amount of edge effects. The chemisorptive properties are not related to the total amount of edge effects, but rather the edge effects felt by the adsorbate bonding berylliums. This lack of correlation with the total edge effects illustrates the local nature of the bonding, further strengthening the cluster model for chemisorption. A detailed discussion of the bonding and electronic structure is included. The remaining edge effects for the Be/sub 22/ cluster are discussed.

  9. Deposition of size-selected atomic clusters on surfaces

    CERN Document Server

    Carroll, S J

    1999-01-01

    implant into the surface. For Ag sub 2 sub 0 -Ag sub 2 sub 0 sub 0 clusters, the implantation depth is found to scale linearly with the impact energy and inversely with the cross-sectional area of the cluster, with an offset due to energy lost to the elastic compression of the surface (Paper VI). For smaller (Ag sub 3) clusters the orientation of the cluster with respect to the surface and the precise impact site play an important role; the impact energy has to be 'focused' in order for cluster implantation to occur (Paper VII). The application of deposited clusters for the creation of Si nanostructures by plasma etching is explored in Paper VIII. This dissertation presents technical developments and experimental and computational investigations concerned with the deposition of atomic clusters onto surfaces. It consists of a collection of papers, in which the main body of results are contained, and four chapters presenting a subject review, computational and experimental techniques and a summary of the result...

  10. Probabilistic Teleportation of Three-Atom State via Five-Atom Cluster State

    International Nuclear Information System (INIS)

    A scheme for probabilistic teleportation of an unknown three-atom entangled state via a five-atom non-maximally entangled cluster state as quantum channel is proposed. In this scheme, the sender performs two Bell state and a single-atom measurements on the atoms, the receiver can reconstruct the original state with a certain probability by introducing an auxiliary atom and operating appropriate unitary transformations and controlled-not (C-not) operations according to the sender Alice's measurement results. As a result, the probability of successful teleportation is determined by the smallest two of the coefficients' absolute values of the cluster state. The considerable advantage of our scheme is that we employ a non-maximally entangled cluster state as quantum channel in the scheme, which can greatly reduce the amount of entanglement resources and need less classical bits. If we employ a maximally entangled cluster state as quantum channel, the probabilistic teleportation scheme becomes usual teleportation, the successful probability being 100%. (general)

  11. Symmetrisation schemes for global optimisation of atomic clusters.

    Science.gov (United States)

    Oakley, Mark T; Johnston, Roy L; Wales, David J

    2013-03-21

    Locating the global minima of atomic and molecular clusters can be a difficult optimisation problem. Here we report benchmarks for procedures that exploit approximate symmetry. This strategy was implemented in the GMIN program following a theoretical analysis, which explained why high-symmetry structures are more likely to have particularly high or particularly low energy. The analysis, and the corresponding algorithms, allow for approximate point group symmetry, and can be combined with basin-hopping and genetic algorithms. We report results for 38-, 75-, and 98-atom Lennard-Jones clusters, which are all multiple-funnel systems. Exploiting approximate symmetry reduces the mean time taken to locate the global minimum by up to two orders of magnitude, with smaller improvements in efficiency for LJ(55) and LJ(74), which correspond to simpler single-funnel energy landscapes.

  12. Electronically excited rubidium atom in a helium cluster or film

    Science.gov (United States)

    Leino, Markku; Viel, Alexandra; Zillich, Robert E.

    2008-11-01

    We present theoretical studies of helium droplets and films doped with one electronically excited rubidium atom Rb∗ (P2). Diffusion and path integral Monte Carlo approaches are used to investigate the energetics and the structure of clusters containing up to 14 helium atoms. The surface of large clusters is approximated by a helium film. The nonpair additive potential energy surface is modeled using a diatomic in molecule scheme. Calculations show that the stable structure of Rb∗Hen consists of a seven helium atom ring centered at the rubidium, surrounded by a tirelike second solvation shell. A very different structure is obtained when performing a "vertical Monte Carlo transition." In this approach, a path integral Monte Carlo equilibration starts from the stable configuration of a rubidium atom in the electronic ground state adsorbed to the helium surface after switching to the electronically excited surface. In this case, Rb∗Hen relaxes to a weakly bound metastable state in which Rb∗ sits in a shallow dimple. The interpretation of the results is consistent with the recent experimental observations [G. Auböck et al., Phys. Rev. Lett. 101, 035301 (2008)].

  13. Properties of light atomic nuclei in the potential cluster model

    CERN Document Server

    Dubovichenko, S B

    2010-01-01

    Monograph includes the results of the scientific work of the author for approximately 10 years and it is dedicated to theoretical studies of the structure of light atomic nuclei on the basis of potential cluster model with the forbidden states. Are examined questions of the single-valued construction of the intercluster potentials, which contain the forbidden states and simultaneously applied in the continuous and discrete spectra for the light nuclear systems with a mass of from 2 to 16. Is presented the mathematical apparatus and some calculation methods, utilized in the cluster model. Many questions, until now, considered here did not be reflected in the monographic literature. The book can represent interest for the students of elder courses, probationers, graduate students and scientific workers, who work in the field of theoretical nuclear physics. This Book is written in Russian, but will perhaps present certain interest.

  14. Plasmon excitations in two-dimensional atomic cluster systems

    Science.gov (United States)

    Yu, Yan-Qin; Yu, Ya-Bin; Xue, Hong-Jie; Wang, Ya-Xin; Chen, Jie

    2016-09-01

    Properties of plasmon excitations in two-dimensional (2D) atomic cluster systems are theoretically studied within an extended Hubbard model. The collective oscillation equations of charge, plasmon eigen-equations and the energy-absorption spectrum formula are presented. The calculated results show that different symmetries of plasmons exist in the cluster systems, and the symmetry of charge distribution in the plasmon resonance originate from the intrinsic symmetry of the corresponding eigen-plasmon modes, but not from the symmetry of applied external fields; however, the plasmon excitation with a certain polarization direction should be excited by the field in this direction, the dipole mode of plasmons can be excited by both uniform and non-uniform fields, but multipole ones cannot be excited by an uniform field. In addition, we show that for a given electron density, plasmon spectra are red-shifted with increasing size of the systems.

  15. Clustered field evaporation of metallic glasses in atom probe tomography.

    Science.gov (United States)

    Zemp, J; Gerstl, S S A; Löffler, J F; Schönfeld, B

    2016-03-01

    Field evaporation of metallic glasses is a stochastic process combined with spatially and temporally correlated events, which are referred to as clustered evaporation (CE). This phenomenon is investigated by studying the distance between consecutive detector hits. CE is found to be a strongly localized phenomenon (up to 3nm in range) which also depends on the type of evaporating ions. While a similar effect in crystals is attributed to the evaporation of crystalline layers, CE of metallic glasses presumably has a different - as yet unknown - physical origin. The present work provides new perspectives on quantification methods for atom probe tomography of metallic glasses.

  16. Computer Simulation of Ordering and Atom Clustering in Aging Binary Al-Li Alloy

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-ling; CHEN Zheng; WANG Yong-xin; HU Ming-juan

    2004-01-01

    Ordering and atom clustering in aging binary Al-Li alloy has been investigated by computer simulation through calculating the long range order (lro.) parameter and composition deviation order parameter from single-site occupation probabilities of Li atom. The results show that when the alloy lies in metastable region in the phase diagram ordering and atom clustering occur simultaneously. As the composition of the alloy increases ordering occurs earlier than atom clustering gradually. When the alloy lies in instable region atom clustering takes place after the congruent ordering completes. It has also been found that the incubation period of the phase transformation is shortened as the composition increases.

  17. Ternary and quaternary Lennard-Jones atomic clusters: The effects of atomic sizes on the compositions, geometries, and relative stability

    Energy Technology Data Exchange (ETDEWEB)

    Takeuchi, Hiroshi, E-mail: takehi@sci.hokudai.ac.jp

    2015-08-18

    Highlights: • Geometry optimization of ternary and quaternary Lennard-Jones clusters. • Elucidation of atomic compositions, growth sequence, and relative stability. • Pronounced effects of the atom-size difference on the features of the clusters. • High efficiency of atom-type conversions in the geometry optimization. - Abstract: Global-minimum geometries of ternary and quaternary Lennard-Jones clusters have been calculated with constraints on atomic compositions of the clusters. In the present study, the constraints were removed to obtain optimal compositions. The size ratios of the largest-sized atom to the smallest-sized one ranged from 1.1 to 1.6 whereas the depths of the interatomic potentials were constant. The heuristic method combined with the geometrical perturbations and atom-type conversion was used to search for the global minima of the clusters with up to 50 atoms. The smallest-sized and largest-sized atoms usually occupy cores and outer shells, respectively, and the atoms with intermediate sizes are often lacking. The size ratio has pronounced effects on the compositions, structures, and relative stability of the clusters.

  18. Aerosol cluster impact and break-up : II. Atomic and Cluster Scale Models.

    Energy Technology Data Exchange (ETDEWEB)

    Lechman, Jeremy B.; Takato, Yoichi (State University of New York at Buffalo, Buffalo, NY)

    2010-09-01

    Understanding the interaction of aerosol particle clusters/flocs with surfaces is an area of interest for a number of processes in chemical, pharmaceutical, and powder manufacturing as well as in steam-tube rupture in nuclear power plants. Developing predictive capabilities for these applications involves coupled phenomena on multiple length and timescales from the process macroscopic scale ({approx}1m) to the multi-cluster interaction scale (1mm-0.1m) to the single cluster scale ({approx}1000 - 10000 particles) to the particle scale (10nm-10{micro}m) interactions, and on down to the sub-particle, atomic scale interactions. The focus of this report is on the single cluster scale; although work directed toward developing better models of particle-particle interactions by considering sub-particle scale interactions and phenomena is also described. In particular, results of mesoscale (i.e., particle to single cluster scale) discrete element method (DEM) simulations for aerosol cluster impact with rigid walls are presented. The particle-particle interaction model is based on JKR adhesion theory and is implemented as an enhancement to the granular package in the LAMMPS code. The theory behind the model is outlined and preliminary results are shown. Additionally, as mentioned, results from atomistic classical molecular dynamics simulations are also described as a means of developing higher fidelity models of particle-particle interactions. Ultimately, the results from these and other studies at various scales must be collated to provide systems level models with accurate 'sub-grid' information for design, analysis and control of the underlying systems processes.

  19. Case studies of atomic properties using coupled-cluster and unitary coupled-cluster methods

    CERN Document Server

    Sur, C; Das, B P; Mukherjee, D; Sur, Chiranjib; Chaudhuri, Rajat K.

    2005-01-01

    The nuclear magnetic dipole (A) and electric quadrupole coupling constants (B) of Aluminium (^{27}Al) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) method. Effects of electron correlations on the computed quantities are investigated using different levels of CC approximations and truncation schemes. The ionization potential (IPs) and excitation energies (EEs) with respect to the ground state and related properties such oscillator strengths, transition probabilities, nuclear magnetic dipole and electric quadrupole moments are also computed to assess the accuracy of the scheme. The electric quadrupole coupling constant obtained from the present calculation is off by less than 1% from the experiment. The IPs and EEs also agree with experiment to 0.06 eV or better and the fine structure splittings are accurate to better than 0.001 eV. The one-electron properties reported here are also in excellent agreement with the experiment.

  20. Investigation of accelerated neutral atom beams created from gas cluster ion beams

    Energy Technology Data Exchange (ETDEWEB)

    Kirkpatrick, A., E-mail: akirkpatrick@exogenesis.us [Exogenesis Corporation, 20 Fortune Drive, Billerica, MA 01821 (United States); Kirkpatrick, S.; Walsh, M.; Chau, S.; Mack, M.; Harrison, S.; Svrluga, R.; Khoury, J. [Exogenesis Corporation, 20 Fortune Drive, Billerica, MA 01821 (United States)

    2013-07-15

    A new concept for ultra-shallow processing of surfaces known as accelerated neutral atom beam (ANAB) technique employs conversion of energetic gas cluster ions produced by the gas cluster ion beam (GCIB) method into intense collimated beams of coincident neutral gas atoms having controllable average energies from less than 10 eV per atom to beyond 100 eV per atom. A beam of accelerated gas cluster ions is first produced as is usual in GCIB, but conditions within the source ionizer and extraction regions are adjusted such that immediately after ionization and acceleration the clusters undergo collisions with non-ionized gas atoms. Energy transfer during these collisions causes the energetic cluster ions to release many of their constituent atoms. An electrostatic deflector is then used to eliminate charged species, leaving the released neutral atoms to still travel collectively at the same velocities they had as bonded components of their parent clusters. Upon target impact, the accelerated neutral atom beams produce effects similar to those normally associated with GCIB, but to shallower depths, with less surface damage and with superior subsurface interfaces. The paper discusses generation and characterization of the accelerated neutral atom beams, describes interactions of the beams with target surfaces, and presents examples of ongoing work on applications for biomedical devices.

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

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Wanghua; Roca i Cabarrocas, Pere [Laboratoire de Physique des Interfaces et Couches Minces (LPICM), UMR 7647, CNRS, Ecole Polytechnique, 91128 Palaiseau (France); Pareige, Philippe; Castro, Celia [Groupe de Physique des Matériaux (GPM), Université et INSA de Rouen, UMR 6634, CNRS, Av. de l' Université, BP 12, 76801 Saint Etienne du Rouvray (France); Xu, Tao; Grandidier, Bruno; Stiévenard, Didier [Institut d' Electronique et de Microélectronique et de Nanotechnologies (IEMN), UMR 8520, CNRS, Département ISEN, 41 bd Vauban, 59046 Lille Cedex (France)

    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.

  2. Atomically precise arrays of fluorescent silver clusters: a modular approach for metal cluster photonics on DNA nanostructures.

    Science.gov (United States)

    Copp, Stacy M; Schultz, Danielle E; Swasey, Steven; Gwinn, Elisabeth G

    2015-03-24

    The remarkable precision that DNA scaffolds provide for arraying nanoscale optical elements enables optical phenomena that arise from interactions of metal nanoparticles, dye molecules, and quantum dots placed at nanoscale separations. However, control of ensemble optical properties has been limited by the difficulty of achieving uniform particle sizes and shapes. Ligand-stabilized metal clusters offer a route to atomically precise arrays that combine desirable attributes of both metals and molecules. Exploiting the unique advantages of the cluster regime requires techniques to realize controlled nanoscale placement of select cluster structures. Here we show that atomically monodisperse arrays of fluorescent, DNA-stabilized silver clusters can be realized on a prototypical scaffold, a DNA nanotube, with attachment sites separated by <10 nm. Cluster attachment is mediated by designed DNA linkers that enable isolation of specific clusters prior to assembly on nanotubes and preserve cluster structure and spectral purity after assembly. The modularity of this approach generalizes to silver clusters of diverse sizes and DNA scaffolds of many types. Thus, these silver cluster nano-optical elements, which themselves have colors selected by their particular DNA templating oligomer, bring unique dimensions of control and flexibility to the rapidly expanding field of nano-optics.

  3. Efficient scheme of quantum SWAP gate and multi-atom cluster state via cavity QED

    Institute of Scientific and Technical Information of China (English)

    Jiang Chun-Lei; Fang Mao-Fa; Hu Yao-Hua

    2008-01-01

    In this paper,we propose a physical scheme to realize quantum SWAP gate by using a large-detuned single-mode cavity field and two identical Rydberg atoms.It is shown that the scheme can also be used to create multi-atom cluster state.During the interaction between atom and cavity,the cavity is only virtually excited and thus the scheme is insensitive to the cavity field states and cavity decay.With the help of our scheme it is very simple to prepare the N-atom cluster state with perfect fidelity and probability.The practical feasibility of this method is also discussed.

  4. Teleportation of arbitrary unknown two-atom state with Cluster state via thermal cavity

    Institute of Scientific and Technical Information of China (English)

    Zhang Wen; Liu Yi-Min; Liu Jun; Zhang Zhan-Jun

    2008-01-01

    This paper proposes a scheme for implementing the teleportation of an arbitrary unknown two-atom state by using a cluster state of four identical 2-level atoms as quantum channel in a thermal cavity.The two distinct advantages of the present scheme are:(i)The discrimination of 16 orthonormal cluster states in the standard teleportation protocol is transformed into the discrimination of single-atom states.Consequently,the discrimination difficulty of states is degraded.(ii)The scheme is insensitive to the cavity field state and the cavity decay for the thermal cavity is only virtually excited when atoms interact with it.Thus.the scheme is more feasible.

  5. Detecting and extracting clusters in atom probe data: A simple, automated method using Voronoi cells

    International Nuclear Information System (INIS)

    The analysis of the formation of clusters in solid solutions is one of the most common uses of atom probe tomography. Here, we present a method where we use the Voronoi tessellation of the solute atoms and its geometric dual, the Delaunay triangulation to test for spatial/chemical randomness of the solid solution as well as extracting the clusters themselves. We show how the parameters necessary for cluster extraction can be determined automatically, i.e. without user interaction, making it an ideal tool for the screening of datasets and the pre-filtering of structures for other spatial analysis techniques. Since the Voronoi volumes are closely related to atomic concentrations, the parameters resulting from this analysis can also be used for other concentration based methods such as iso-surfaces. - Highlights: • Cluster analysis of atom probe data can be significantly simplified by using the Voronoi cell volumes of the atomic distribution. • Concentration fields are defined on a single atomic basis using Voronoi cells. • All parameters for the analysis are determined by optimizing the separation probability of bulk atoms vs clustered atoms

  6. Detecting and extracting clusters in atom probe data: A simple, automated method using Voronoi cells

    Energy Technology Data Exchange (ETDEWEB)

    Felfer, P., E-mail: peter.felfer@sydney.edu.au [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006 (Australia); Ceguerra, A.V., E-mail: anna.ceguerra@sydney.edu.au [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006 (Australia); Ringer, S.P., E-mail: simon.ringer@sydney.edu.au [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006 (Australia); Cairney, J.M., E-mail: julie.cairney@sydney.edu.au [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, NSW 2006 (Australia)

    2015-03-15

    The analysis of the formation of clusters in solid solutions is one of the most common uses of atom probe tomography. Here, we present a method where we use the Voronoi tessellation of the solute atoms and its geometric dual, the Delaunay triangulation to test for spatial/chemical randomness of the solid solution as well as extracting the clusters themselves. We show how the parameters necessary for cluster extraction can be determined automatically, i.e. without user interaction, making it an ideal tool for the screening of datasets and the pre-filtering of structures for other spatial analysis techniques. Since the Voronoi volumes are closely related to atomic concentrations, the parameters resulting from this analysis can also be used for other concentration based methods such as iso-surfaces. - Highlights: • Cluster analysis of atom probe data can be significantly simplified by using the Voronoi cell volumes of the atomic distribution. • Concentration fields are defined on a single atomic basis using Voronoi cells. • All parameters for the analysis are determined by optimizing the separation probability of bulk atoms vs clustered atoms.

  7. An adaptive immune optimization algorithm with dynamic lattice searching operation for fast optimization of atomic clusters

    Science.gov (United States)

    Wu, Xia; Wu, Genhua

    2014-08-01

    Geometrical optimization of atomic clusters is performed by a development of adaptive immune optimization algorithm (AIOA) with dynamic lattice searching (DLS) operation (AIOA-DLS method). By a cycle of construction and searching of the dynamic lattice (DL), DLS algorithm rapidly makes the clusters more regular and greatly reduces the potential energy. DLS can thus be used as an operation acting on the new individuals after mutation operation in AIOA to improve the performance of the AIOA. The AIOA-DLS method combines the merit of evolutionary algorithm and idea of dynamic lattice. The performance of the proposed method is investigated in the optimization of Lennard-Jones clusters within 250 atoms and silver clusters described by many-body Gupta potential within 150 atoms. Results reported in the literature are reproduced, and the motif of Ag61 cluster is found to be stacking-fault face-centered cubic, whose energy is lower than that of previously obtained icosahedron.

  8. van der Waals interaction of finite metallic systems: A study of cluster-atom scattering

    International Nuclear Information System (INIS)

    Absolute integral cross sections for elastic collisions of neutral sodium clusters Nan (n=2--20) with sodium atoms have been measured and the van der Waals interaction constants determined. The center-of-mass cross sections are very large (up to thousands of square angstroms), reflecting high cluster polarizabilities. It is found that the dispersion theory based on measured response parameters of alkali-metal clusters tends to overestimate the interaction strength

  9. Generation of microscale current loops, atom rings, and cubic clusters using twisted optical molasses

    International Nuclear Information System (INIS)

    We propose a scheme for a viable and highly flexible all-optical atomic cooling and trapping using twisted light. In particular, we explain how one-dimensional twisted optical molasses should lead to a microscale atomic ring or a picoampere ionic current. Two-dimensional and three-dimensional molasses lead, respectively, to the creation of atom or ion loops and discrete atom clusters positioned at the eight corners of a microcube. These features at the microscale should find applications in physics and in quantum information processing using optically trapped atoms and ions

  10. Manipulation of magnetic anisotropy in Irn+1 clusters by Co atom

    Science.gov (United States)

    Ge, Gui-Xian; Yan, Hong-Xia; Yang, Jue-Ming; Zhou, Long; Wan, Jian-Guo; Zhao, Ji-Jun; Wang, Guang-Hou

    2016-07-01

    Based on the first principles calculations, we have investigated the magnetic properties of Irn+1 clusters modulated by Co atoms. The research conclusions show that the amplitude of magnetic anisotropy energy (MAE) and magnetization direction of the small Irn+1 can be manipulated by Co atom if we can control the size very precisely. Such regulatory mechanism of MAE is ascribed to the distributing variation of Ir-5d orbits around the Fermi level induced by Co atom. More importantly, the colossal MAE values, 67.4 meV/atom, 40.26 meV/atom and 91.37 meV/atom, can be obtained for Ir2, Ir4, and CoIr clusters, respectively. Such high values provide a promising avenue for developing high-density magnetic storage units at sub-nanometer size.

  11. Picosecond multiphoton ionization of atomic and molecular clusters

    International Nuclear Information System (INIS)

    High peak-power picosecond laser pulses have been used for the first time to effect nonresonant or resonant multiphoton ionization (MPI) of clusters generated in a supersonic nozzle expansion. The resulting ions are subsequently detected and characterized by time-of-flight mass spectroscopy. Specifically, we present results involving MPI of clusters of xenon and nitric oxide. Previous MPI studies of many molecular clusters using nanosecond lasers have not been successful in observing the parent ion, presumably due to fast dissociation channels. It is proposed that the present technique is a new and rather general ionization source for cluster studies which is complementary to electron impact but may, in addition, provide unique spectroscopic or dynamical information. 23 refs., 5 figs

  12. A symmetry adapted approach to vibrational excitations in atomic clusters

    CERN Document Server

    Frank, A I; Bijker, R; Lemus, R; Pérez-Bernal, F

    1998-01-01

    An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the appearance of close lying isomers have been reported. As an illustration we describe the model and apply it to the Be$_4$, H$_3^+$, Be$_3$ and Na$_3^+$ clusters.

  13. Anisotropy modeling of terahertz metamaterials: polarization dependent resonance manipulation by meta-atom cluster.

    Science.gov (United States)

    Jung, Hyunseung; In, Chihun; Choi, Hyunyong; Lee, Hojin

    2014-06-09

    Recently metamaterials have inspired worldwide researches due to their exotic properties in transmitting, reflecting, absorbing or refracting specific electromagnetic waves. Most metamaterials are known to have anisotropic properties, but existing anisotropy models are applicable only to a single meta-atom and its properties. Here we propose an anisotropy model for asymmetrical meta-atom clusters and their polarization dependency. The proposed anisotropic meta-atom clusters show a unique resonance property in which their frequencies can be altered for parallel polarization, but fixed to a single resonance frequency for perpendicular polarization. The proposed anisotropic metamaterials are expected to pave the way for novel optical systems.

  14. Three-dimensional simulation on explosions of hydrogen atomic clusters irradiated by an intense femtosecond laser pulse

    Institute of Scientific and Technical Information of China (English)

    Xia Yong; Liu Jian-Sheng; Ni Guo-Quan; Xu Zhi-Zhan

    2004-01-01

    Using classic particle dynamics simulations, the interaction process between an intense femtosecond laser pulse and icosahedral hydrogen atomic clusters H13, H55 and H147 has been studied. It is revealed that with increasing number of atoms in the cluster, the kinetic energy of ions generated in the Coulomb explosion of the ionized hydrogen clusters increases. The expansion process of the clusters after laser irradiation has also been examined, showing that the expansion scale decreases with increasing cluster size.

  15. Dynamics simulation on the interaction of intense laser pulses with atomic clusters

    Institute of Scientific and Technical Information of China (English)

    Du Hong-Chuan; Zhu Peng-Jia; Sun Shao-Hua; Liu Zuo-Ye; Li Lu; Ma Ling-Ling; Hu Bi-Tao

    2009-01-01

    Under classical particle dynamics, the interaction process between intense femtosecond laser pulses and icosahedral noble-gas atomic clusters was studied. Our calculated results show that ionization proceeds mainly through tunnel ionization in the combined field from ions, electrons and laser, rather than the electron-impact ionization. With increasing cluster size, the average and maximum kinetic energy of the product ion increases. According to our calculation, the expansion process of the clusters after laser irradiation is dominated by Coulomb explosion and the expansion scale increases with increasing cluster size. The dependence of average kinetic energy and average charge state of the product ions on laser wavelength is also presented and discussed. The dependence of average kinetic energy on the number of atoms inside the cluster was studied and compared with the experimental data. Our results agree with the experimental results reasonably well.

  16. Functionalization of atomic cobalt clusters obtained by electrochemical methods

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez Cobo, Eldara [Laboratorio de Magnetismo y Tecnologia, Instituto Tecnoloxico, Pabillon de Servicios, Campus Sur, 15782 Santiago de Compostela (Spain); Departamento de Quimica Organica y Unidad Asociada al CSIC, Universidad de Santiago de Compostela, 15782 Santiago de Compostela (Spain); Rivas Rey, Jose; Blanco Varela, M. Carmen; Lopez Quintela, M. Arturo [Laboratorio de Magnetismo y Tecnologia, Instituto Tecnoloxico, Pabillon de Servicios, Campus Sur, 15782 Santiago de Compostela (Spain); Mourino Mosquera, Antonio; Torneiro Abuin, Mercedes [Departamento de Quimica Organica y Unidad Asociada al CSIC, Universidad de Santiago de Compostela, 15782 Santiago de Compostela (Spain)

    2006-05-15

    Functionalization of magnetic nanoparticles with appropriate organic molecules is very important for many applications. In the present study, cobalt nanoparticles, with an average diameter of 2 nm corresponding to Co{sub 309} clusters were synthesised by an electrochemical method, and then coated with ADCB (4-(9-deceniloxi)benzoic acid), in order to protect the clusters against oxidation and to obtain a final nanostructure, which can be attached later on to many different materials, like drugs, proteins or some other biological molecules. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Kr atoms and their clustering in zeolite A

    CERN Document Server

    Lim, W T; Jung, K J; Heo, N H

    2001-01-01

    The positions of Kr atoms encapsulated in the molecular-dimensioned cavities of fully dehydrated zeolite A of unit-cell composition Cs sub 3 Na sub 8 HSi sub 1 sub 2 Al sub 1 sub 2 O sub 4 sub 8 (Cs sub 3 -A) have been determined. Cs sub 3 -A was exposed to 1025 atm of krypton gas at 400 .deg. C for four days, followed by cooling at pressure to encapsulate Kr atoms. The resulting crystal structure of Cs sub 3 -A(6Kr) (a=12.247(2) A, R sub 1 =0.078, and R sub 2 =0.085) has been determined by single-crystal X-ray diffraction techniques in the cubic space group Pm3m at 21(1) .deg. C and 1 atm. In the crystal structure of Cs sub 3 -A(6Kr), six Kr atoms per unit cell are distributed over three crystallographically distinct positions: each unit cell contains one Kr atom at Kr(1) on a threefold axis in the sodalite unit, three at Kr(2) opposite four-rings in the large cavity , and two at Kr(3) on threefold axes in the large cavity . Relatively strong interactions of Kr atoms at Kr(1) and Kr(3) with Na sup + ions of ...

  18. First principles investigation of cluster consisting of hydrogen–helium atoms interstitially-trapped in tungsten

    International Nuclear Information System (INIS)

    We evaluate the binding energies of mixed helium and hydrogen clusters consisted of interstitially trapped atoms in bcc tungsten by first-principles calculations based on density functional theories. It is shown that helium-rich interstitially-trapped clusters have the positive binding energies and the low electron-density region expand as the number of helium in the cluster increase. Thus, the helium-rich interstitially trapped clusters can act as a trapping site for hydrogen, and interstitially trapped helium interrupts or disturbs the hydrogen diffusion in tungsten

  19. Adsorption of a single gold or silver atom on vanadium oxide clusters.

    Science.gov (United States)

    Ding, Xun-Lei; Wang, Dan; Li, Rui-Jie; Liao, Heng-Lu; Zhang, Yan; Zhang, Hua-Yong

    2016-04-14

    The bonding properties between a single atom and its support have a close relationship with the stability and reactivity of single-atom catalysts. As a model system, the structural and electronic properties of bimetallic oxide clusters MV3Oy(q) (M = Au or Ag, q = 0, ±1, and y = 6-8) are systematically studied using density functional theory. The single noble metal atom Au or Ag tends to be adsorbed on the periphery of the V oxide clusters. Au prefers V sites for oxygen-poor clusters and O sites for oxygen-rich clusters, while Ag prefers O sites for most cases. According to natural population analysis, Au may possess positive or negative charges in the bimetallic oxide clusters, while Ag usually possesses positive charges. The bonding between Au and V has relatively high covalent character according to the bond order analysis. This work may provide some clues for understanding the bonding properties of single noble metal atoms on the support in practical single-atom catalysts, and serve as a starting point for further theoretical studies on the reaction mechanisms of related catalytic systems.

  20. Quantum Cloning of an Unknown 2-Atom State via Entangled Cluster States

    Science.gov (United States)

    Yu, L.-z.; Zhong, F.

    2016-06-01

    This paper presented a scheme for cloning a 2-atom state in the QED cavity with the help of Victor who is the state's preparer. The cloning scheme has two steps. In the first step, the scheme requires probabilistic teleportation of a 2-atom state that is unknown in advance, and uses a 4-atom cluster state as quantum channel. In the second step, perfect copies of the 2-atom entangled state may be realized with the assistance of Victor. The finding is that our scheme has two outstanding advantages: it is not sensitive to the cavity decay, and Bell state is easy to identify.

  1. Light-induced processes on atoms and clusters confined in nanoporous silica and organic films

    Science.gov (United States)

    Moi, L.; Burchianti, A.; Bogi, A.; Marinelli, C.; Maibohm, C.; Mariotti, E.

    2007-03-01

    The study of light induced processes on atoms and nanoparticles confined in organic films or in dielectric structures is motivated both by fundamental interest and applications in optics and photonics. Depending on the light intensity and frequency and the kind of confinement, different processes can be activated. Among them photodesorption processes have a key role. Non thermal light induced atomic desorption has been observed from siloxane and paraffin films previously exposed to alkali vapors. This effect has been extensively investigated and used both to develop photo-atom sources and to load magneto-optical traps. Recently we observed huge photodesorption of alkali atoms embedded in nanoporous silica. In this case the atomic photodesorption causes, by properly tuning the light frequency, either formation or evaporation of clusters inside the silica matrix. Green-blue light desorbs isolated adatoms from the glass surface eventually producing clusters, whereas red-near infrared (NIR) light causes cluster evaporation due to direct excitation of surface plasmon oscillations. Green-blue light induces cluster formation taking advantage of the dense atomic vapor, which diffuses through the glass nano-cavities. Both processes are reversible and even visible to the naked eye. By alternatively illuminating the porous glass sample with blue-green and red-NIR light we demonstrate that the glass remembers the illumination sequences behaving as an effective rereadable and rewritable optical medium.

  2. Clustering Effects Under Irradiation in Fe-0.1%Cu Alloy : An Atomic Scale Investigation with the Tomographic Atom Probe

    OpenAIRE

    Pareige, P.; Welzel, S; Auger, P.

    1996-01-01

    In order to understand the effect of displacement cascades on the evolution of the microstructure of ferritic low copper supersaturated materials, analyses by 3D atomic tomography of neutron, electron and self ion irradiated Fe-0.1%Cu, were performed. This alloy was chosen because of its low copper concentration, close to that of french pressure vessel steels. The comparison of the microstructure evolutions in these irradiated specimens reveals the appearance of tiny copper "clusters" or "agg...

  3. Coupled-cluster calculations of properties of Boron atom as a monovalent system

    CERN Document Server

    Gharibnejad, H

    2015-01-01

    We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated as a monovalent system. We explore performance of the CC method at various approximations. Our most complete treatment involves singles, doubles and the leading valence triples. The calculations are done using several approximations in the coupled-cluster (CC) method. The results are within 0.2-0.4% of the energy benchmarks. The hyperfine constants are reproduced with 1-2% accuracy.

  4. Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study

    International Nuclear Information System (INIS)

    The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five-atom cluster model using one-electron effective core potential (le- ECP) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out. The different approaches are evaluated. The le- ECP has been compared to similar ECPS for nickel and copper. Our results indicate that this approach is valid also for cobalt. Different contributions to the cluster-adsorbate bonding energy are discussed. 31 refs., 1 fig., 1 tab

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

    Science.gov (United States)

    Kahn, L. R.

    1982-01-01

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

  6. Chemisorption of atomic and molecular oxygen on Au and Ag cluster anions : discrimination of different isomers

    OpenAIRE

    Kim, Young Dok; Ganteför, Gerd; Sun, Qiang; Jena, Purusottam

    2004-01-01

    Structures of coinage metal clusters reacted with atomic and molecular oxygen were studied using Ultraviolet Photoelectron Spectroscopy and Density Functional Theory calculations. We show that O2 partially dissociates on Ag-2, and this dissociative chemisorption is a kinetically hindered step. For Au4O-2, in addition to the previously observed molecularly adsorbed oxygen, we are now able to synthesize a second isomer using atomic oxygen reagents, in which oxygen adsorbs dissociatively. We dem...

  7. Structural and Magnetic Evolution of Bimetallic MnAu Clusters Driven by Asymmetric Atomic Migration

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Xiaohui; Zhou, Rulong; Lefebvre, Williams; He, Kai; Le Roy, Damien; Skomski, Ralph; Li, Xingzhong; Shield, Jeffrey E; Kramer, Matthew J; Chen, Shuang; Zeng, Xiao Cheng; Sellmyer, David J

    2014-03-12

    The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L10 structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.

  8. Ab initio random structure search for 13-atom clusters of fcc elements.

    Science.gov (United States)

    Chou, J P; Hsing, C R; Wei, C M; Cheng, C; Chang, C M

    2013-03-27

    The 13-atom metal clusters of fcc elements (Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag, Au) were studied by density functional theory calculations. The global minima were searched for by the ab initio random structure searching method. In addition to some new lowest-energy structures for Pd13 and Au13, we found that the effective coordination numbers of the lowest-energy clusters would increase with the ratio of the dimer-to-bulk bond length. This correlation, together with the electronic structures of the lowest-energy clusters, divides the 13-atom clusters of these fcc elements into two groups (except for Au13, which prefers a two-dimensional structure due to the relativistic effect). Compact-like clusters that are composed exclusively of triangular motifs are preferred for elements without d-electrons (Al) or with (nearly) filled d-band electrons (Ni, Pd, Cu, Ag). Non-compact clusters composed mainly of square motifs connected by some triangular motifs (Rh, Ir, Pt) are favored for elements with unfilled d-band electrons.

  9. Mobility of self-interstitial atom clusters in vanadium, tantalum and copper

    International Nuclear Information System (INIS)

    Molecular dynamics (MD) simulations were performed to investigate the mobility of isolated self-interstitial atoms (SIAs) and their clusters in V, Ta and Cu. The migration of an isolated SIA is accompanied by rotation of a dumbbell axis to the close-packed direction of metals. The migration of an SIA cluster strongly depends on its structure. A relatively smaller-size cluster can migrate with simultaneous rotation of the axes of SIA pairs in the cluster to the same close-packed direction, which is the glissile configuration of the cluster. The transformation to the glissile configuration takes place more frequently than the dumbbell rotation of an isolated SIA in V and Ta, while it takes place less frequently in Cu. The smaller cluster can still change its diffusion direction. A greater-size cluster in the bcc metals, on the other hand, has the thermally stable form of densely-packed, parallel crowdions. It migrates without any changes of diffusion direction. The migration behavior of 7-SIAs clusters in Ta was also evaluated as a function of tensile and compressive strains

  10. Stable High-Energy Density Super-Atom Clusters of Aluminum Hydride

    Institute of Scientific and Technical Information of China (English)

    Ke-yan Lian; Yuan-fei Jiang; De-hou Fei; Wei Feng; Ming-xing Jin; Da-jun Ding; Yi Luo

    2012-01-01

    With the concept of super-atom,first principles calculations propose a new type of super stable cage clusters AlnH3n that are much more energetic stable than the well established clusters,AlnHn+2.In the new clusters,the aluminum core-frame acts as a super-atom with n vertexes and 2n Al-Al edges,which allow to adsorb n hydrogen atoms at the top-site and 2n at the bridge-site.Using Al12H36 as the basic unit,stable chain structures,(Al12H36)m,have been constructed following the same connection mechanism as for (AlH3)n linear polymeric structures.Apart from high hydrogen percentage per molecule,calculations have shown that these new clusters possess large heat of formation values and their combustion heat is about 4.8 times of the methane,making them a promising high energy density material.

  11. Identifying low-coordinated atoms on oxide-supported Au clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Xiao; Nilius, Niklas; Freund, Hans-Joachim [Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin (Germany); Koskinen, Pekka; Haekkinen, Hannu [Department of Physics, University of Jyvaeskylae, Finland (Finland)

    2010-07-01

    The outstanding chemical properties of small metal particles are partly governed by the perimeter atoms that are located at the boundary to the oxide support. Those edge and corner sites are unique due to their low coordination, a peculiar electronic structure and charge state. We have employed STM and DFT to characterize the perimeter atoms around planar Au clusters grown on a MgO/Ag(001) thin film. The atoms exhibit an enhanced state density with respect to the island center in conductance spectra taken around the Fermi level. Furthermore, they carry extra electrons resulting from a charge transfer from the MgO-Ag interface into the Au islands. Both effects render the perimeter atoms highly attractive for binding molecules, as demonstrated via CO adsorption experiments on the system.

  12. A cluster expansion model for predicting activation barrier of atomic processes

    Energy Technology Data Exchange (ETDEWEB)

    Rehman, Tafizur; Jaipal, M. [Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208 016 (India); Chatterjee, Abhijit, E-mail: achatter@iitk.ac.in [Department of Chemical Engineering, Indian Institute of Technology Kanpur, Kanpur 208 016 (India); Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai 400 076 (India)

    2013-06-15

    We introduce a procedure based on cluster expansion models for predicting the activation barrier of atomic processes encountered while studying the dynamics of a material system using the kinetic Monte Carlo (KMC) method. Starting with an interatomic potential description, a mathematical derivation is presented to show that the local environment dependence of the activation barrier can be captured using cluster interaction models. Next, we develop a systematic procedure for training the cluster interaction model on-the-fly, which involves: (i) obtaining activation barriers for handful local environments using nudged elastic band (NEB) calculations, (ii) identifying the local environment by analyzing the NEB results, and (iii) estimating the cluster interaction model parameters from the activation barrier data. Once a cluster expansion model has been trained, it is used to predict activation barriers without requiring any additional NEB calculations. Numerical studies are performed to validate the cluster expansion model by studying hop processes in Ag/Ag(100). We show that the use of cluster expansion model with KMC enables efficient generation of an accurate process rate catalog.

  13. Electronic relaxation dynamics of a metal atom deposited on argon cluster

    International Nuclear Information System (INIS)

    This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied situations where a metal atom (Ba or K) is placed in a finite size environment (argon cluster). The presence of the medium affects the electronic levels of the atom. On the other side, the excitation of the atom induces a relaxation dynamics of the electronic energy through the deformation of the cluster. The experimental part of this work focuses on two aspects: the spectroscopy and the dynamics. In both cases a first laser electronically excites the metal atom and the second ionizes the excited system. The observable is the photoelectron spectrum recorded after photoionization and possibly information on the photoion which are also produced. This pump/probe technique, with also two lasers, provide the ultrafast dynamic when the lasers pulses used are of ultrashort (60 fs). The use of nanosecond lasers leads to resonance spectroscopic measurement, unresolved temporally, which give information on the position of the energy levels of the studied system. From a theoretical point-of-view, the excited states of M-Arn were calculated at the ab initio level, using large core pseudo-potential to limit the active electrons of the metal to valence electrons. The study of alkali metals (potassium) is especially well adapted to this method since only one electron is active. The ab-initio calculation and a Monte-Carlo simulation where coupled to optimize the geometry of the KArn (n = 1-10) cluster when K is in the ground state of the neutral and the ion, or excited in the 4p or 5s state. Calculations were also conducted in collaboration with B. Gervais (CIMAP, Caen) on KArn clusters having several tens of argon atoms. Absorption spectra were also calculated. From an experimental point-of-view, we were able to characterize the excited states of potassium and barium perturbed by the clusters. In both cases a

  14. Role of interstitial silicon atoms in the configuration restructuring divacancies in the defect clusters

    International Nuclear Information System (INIS)

    The behavior of the mobility of electrons as they diffuse movement in the high-resistivity silicon, grown by floating zone melting (Fz) and Czochralski (Cz), after irradiation with fast neutrons reactor and subsequent annealing at room temperature was described. As part of the revised model of defect clusters was calculated temperature dependence of the electrons density in the conductive matrix of silicon samples n-type. The energy levels of radiation defects in n-Si defined. It is substantiates the role of interstitial silicon atoms in the hysteresis of the temperature dependence of the electron mobility and their participation in the restructuring of the configuration divacancy defects in clusters

  15. Investigation of energy thresholds of atomic and cluster sputtering of some elements under ion bombardment

    CERN Document Server

    Atabaev, B G; Lifanova, L F

    2002-01-01

    Threshold energies of sputtering of negative cluster ions from the Si(111) surface were measured at bombardment by Cs sup + , Rb sup + , and Na sup + ions with energy of 0.1-3.0 keV. These results are compared with the calculations of the similar thresholds by Bohdansky etc. formulas (3) for clusters Si sub n sup - and Cu sub n sup - with n=(1-5) and also for B, C, Al, Si, Fe, Cu atoms. Threshold energies of sputtering for the above elements were also estimated using the data from (5). Satisfactory agreement between the experimental and theoretical results was obtained. (author)

  16. Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces

    Science.gov (United States)

    Ellis, D. E.; Adachi, H.; Averill, F. W.

    1976-01-01

    Self-consistent Hartree-Fock-Slater molecular cluster models for the chemisorption of first-row atoms on Ni(100) surfaces are presented. Energy levels and ground-state charge distributions are given for XNi5 clusters with the adatom X = H, C, N, O located in C4V symmetry at a fixed height of 2.0 au above the surface. The variation of properties with height was studied in detail for the case of oxygen. Theoretical results compare rather well with experimental photoelectron and energy-loss data. Local-densities-of-states diagrams are used to clarify the interaction between adsorbate levels and metal conduction bands.

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

    International Nuclear Information System (INIS)

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

  18. 2nd International Symposium "Atomic Cluster Collisions : Structure and Dynamics from the Nuclear to the Biological Scale"

    CERN Document Server

    Solov'yov, Andrey; ISACC 2007; Latest advances in atomic cluster collisions

    2008-01-01

    This book presents a 'snapshot' of the most recent and significant advances in the field of cluster physics. It is a comprehensive review based on contributions by the participants of the 2nd International Symposium on Atomic Cluster Collisions (ISACC 2007) held in July 19-23, 2007 at GSI, Darmstadt, Germany. The purpose of the Symposium is to promote the growth and exchange of scientific information on the structure and properties of nuclear, atomic, molecular, biological and complex cluster systems studied by means of photonic, electronic, heavy particle and atomic collisions. Particular attention is devoted to dynamic phenomena, many-body effects taking place in cluster systems of a different nature - these include problems of fusion and fission, fragmentation, collective electron excitations, phase transitions, etc.Both the experimental and theoretical aspects of cluster physics, uniquely placed between nuclear physics on the one hand and atomic, molecular and solid state physics on the other, are discuss...

  19. Characterization of atom clusters in irradiated pressure vessel steels and model alloys

    International Nuclear Information System (INIS)

    In order to characterize the microstructural evolution of the iron solid solution under irradiation, two pressure vessel steels irradiated in service conditions and, for comparison, low copper model alloys irradiated with neutrons and electrons have been studied. The characterization has been carried out mainly thanks to small angle neutron scattering and atom probe experiments. Both techniques lead to the conclusion that clusters develop with irradiations. In Fe-Cu model alloys, copper clusters are formed containing uncertain proportions of iron. In the low copper industrial steels, the feature is more complex. Solute atoms like Ni, Mn and Si, sometimes associated with Cu, segregate as ''clouds'' more or less condensed in the iron solid solution. These silicides, or at least Si, Ni, Mn association, may facilitate the copper segregation although the initial iron matrix contains a low copper concentration. (authors). 24 refs., 3 figs., 2 tabs

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

    Science.gov (United States)

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

    2014-10-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, W.H.; Zhang, C.G.; Li, Y.G. [Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Zeng, Z., E-mail: zzeng@theory.issp.ac.cn [Key Laboratory for Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Department of Physics, University of Science and Technology of China, Hefei 230026 (China)

    2014-10-15

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

  2. Electric dipole polarizability of alkaline-Earth-metal atoms from perturbed relativistic coupled-cluster theory with triples

    CERN Document Server

    Chattopadhyay, S; Angom, D

    2014-01-01

    The perturbed relativistic coupled-cluster (PRCC) theory is applied to calculate the electric dipole polarizabilities of alkaline Earth metal atoms. The Dirac-Coulomb-Breit atomic Hamiltonian is used and we include the triple excitations in the relativistic coupled-cluster (RCC) theory. The theoretical issues related to the triple excitation cluster operators are described in detail and we also provide details on the computational implementation. The PRCC theory results are in good agreement with the experimental and previous theoretical results. We, then, highlight the importance of considering the Breit interaction for alkaline Earth metal atoms.

  3. Fabrication and atomic structure of size-selected, layered MoS2 clusters for catalysis.

    Science.gov (United States)

    Cuddy, Martin J; Arkill, Kenton P; Wang, Zhi Wei; Komsa, Hannu-Pekka; Krasheninnikov, Arkady V; Palmer, Richard E

    2014-11-01

    Well defined MoS2 nanoparticles having a layered structure and abundant edges would be of considerable interest for applications including photocatalysis. We report the atomic structure of MoS2 size-selected clusters with mass in a range all the way from 50 to ∼2000 MoS2 units. The clusters were prepared by magnetron sputtering and gas condensation prior to size selection and soft landing on carbon supports. Aberration-corrected scanning transmission electron microscopy (STEM) in high-angle annular dark-field (HAADF) mode reveals a layered structure and Mo-Mo spacing similar to the bulk material. The mean number of layers in these lamellar clusters increases from one to three with increasing mass, consistent with density functional theory calculations of the balance between edge energies and interlayer binding. PMID:25226541

  4. Electronic and atomic structure of the AlnHn+2 clusters

    DEFF Research Database (Denmark)

    Martinez, Jose Ignacio; Alonso, J.A.

    2008-01-01

    The electronic and atomic structure of the family of hydrogenated Al clusters AlnHn+2 with n=4-11 has been studied using the density functional theory with the generalized gradient approximation (GGA) for exchange and correlation. All these clusters have substantial gaps between the highest...... occupied and the lowest unoccupied molecular orbitals (HOMO-LUMO) and, consequently, they are chemically very stable. The largest gap of 2.81 eV occurs for Al6H8. Five clusters of the family, Al4H6, Al5H7, Al6H8, Al7H9, and Al10H12, fulfill the Wade-Mingos rule. That is, in AlnHn+2, the Al matrix forms...... a polyhedron of n vertices and n H atoms form strong H-Al terminal bonds; one pair of electrons is involved in each of those bonds. The remaining n+1 electron pairs form a delocalized cloud over the surface of the Al cage. The clusters fulfilling the Wade-Mingos rule have wider HOMO-LUMO gaps...

  5. Oligomeric rare-earth metal cluster complexes with endohedral transition metal atoms

    Energy Technology Data Exchange (ETDEWEB)

    Steinberg, Simon; Zimmermann, Sina; Brühmann, Matthias; Meyer, Eva; Rustige, Christian; Wolberg, Marike; Daub, Kathrin; Bell, Thomas; Meyer, Gerd, E-mail: gerd.meyer@uni-koeln.de

    2014-11-15

    Comproportionation reactions of rare-earth metal trihalides (RX{sub 3}) with the respective rare-earth metals (R) and transition metals (T) led to the formation of 22 oligomeric R cluster halides encapsulating T, in 19 cases for the first time. The structures of these compounds were determined by single-crystal X-ray diffraction and are composed of trimers ((T{sub 3}R{sub 11})X{sub 15}-type, P6{sub 3}/m), tetramers ((T{sub 4}R{sub 16})X{sub 28}(R{sub 4}) (P-43m), (T{sub 4}R{sub 16})X{sub 20} (P4{sub 2}/nnm), (T{sub 4}R{sub 16})X{sub 24}(RX{sub 3}){sub 4} (I4{sub 1}/a) and (T{sub 4}R{sub 16})X{sub 23} (C2/m) types of structure) and pentamers ((Ru{sub 5}La{sub 14}){sub 2}Br{sub 39}, Cc) of (TR{sub r}){sub n} (n=2–5) clusters. These oligomers are further enveloped by inner (X{sup i}) as well as outer (X{sup a}) halido ligands, which possess diverse functionalities and interconnect like oligomers through i–i, i–a and/or a–i bridges. The general features of the crystal structures for these new compounds are discussed and compared to literature entries as well as different structure types with oligomeric T centered R clusters. Dimers and tetramers originating from the aggregation of (TR{sub 6}) octahedra via common edges are more frequent than trimers and pentamers, in which the (TR{sub r}) clusters share common faces. - Graphical abstract: Rare earth-metal cluster complexes with endohedral transition metal atoms (TR{sub 6}) may connect via common edges or faces to form dimers, trimers, tetramers and pentamers of which the tetramers are the most prolific. Packing effects and electron counts play an important role. - Highlights: • Rare-earth metal cluster complexes encapsulate transition metal atoms. • Oligomers are built via connection of octahedral clusters via common edges or faces. • Dimers through pentamers with closed structures are known. • Tetramers including a tetrahedron of endohedral atoms are the most prolific.

  6. Can an Ising-like cluster expansion describe atomic relaxations in alloys?

    Science.gov (United States)

    Zunger, Alex; Wolverton, C.

    1996-03-01

    Ising-like lattice models are often described as ``fixed lattice'' models, incapable of describing the effects of structural relaxation. However, we have recently demonstrated^1 the ability of generalized k-space^2 Ising-like cluster expansions to describe the energetics and thermodynamics associated with large atomic displacements in alloys. Although the expansion is constructed only from the energies of a few (small-unit-cell) ordered structures, it provides accurate predictions of the atomically-relaxed energies of random, ordered, or partially ordered alloys, as compared with direct, large scale ( ~1000 atom) energy-minimizing simulations. Moreover, unlike molecular dynamics, here relaxed energies are obtained without having to compute relaxed geometries. Combination of the cluster expansion with Monte Carlo calculations is shown to provide a far more efficient means for calculating thermodynamic properties than explicit molecular dynamics or other structural minimization methods. [1] C. Wolverton and A. Zunger, Phys. Rev. Lett. 75, 3162 (1995). [2] D. B. Laks, L. G. Ferreira, S. Froyen, and A. Zunger, Phys. Rev. B 46, 12587 (1992). Supported by BES/OER/DMS under contract DE-AC36-83CH10093.

  7. Cluster ions from keV-energy ion and atom bombardment of frozen gases

    Science.gov (United States)

    David, Donald E.; Magnera, Thomas F.; Tian, Rujiang; Stulik, Dusan; Michl, Josef

    1986-04-01

    A brief survey is given of the mass spectra obtained from frozen gases by bombardment with keV-energy ions and atoms. The internal chemical constitution of the observed secondary cluster ions, which bears no simple relation to the molecular structure of the solid, has been established by observations of collision-induced dissociation, laser-induced dissociation and metastable decay. It has been correlated with the chemical composition of the residual bombarded solid, deduced from spectroscopic observations. These results, as well as preliminary results on sputtering yields for impact of 1-4 keV rare gas ions on solid argon, are compatible with the previously proposed mechanistic model for the formation of the cluster ions based on the flow of supercritical gas from the elastic collision spike region.

  8. Generalized boson model and α-cluster states of 44Ti atomic nucleus

    International Nuclear Information System (INIS)

    At present some rotational bands for the 44Ti atomic nucleus with a sequence of spins and parities are discovered. For an analysis of these bands the generalized boson model U(6) direct X U(4) including the collective (quadrupole) degree of freedom and cluster (dipole) variable as well as an inter-relation of quadrupole and dipole degrees of freedom is used. Different collective bands of U(6) direct X SU(3) model reduction are considered as well. Parameter of SU(3) symmetrical Hamiltonian are equal to k=0.0016 MeV. (3/4k-k')=0.085 MeV. The U(4)contains U(3)-symmetry, caused by dipole clusterization of nucleons, describes bands of α-cluster states kπ=04+,02-, with theoretical parameters E0=-11 MeV, εp=0.1 MeV, β=0.15 MeV. An interaction of the cluster (dipole) degree with he quadrupole one allows to explain the band of parity, kπ=01-, beginning with E=6.22 MeV by values of parameters of kp=0, γ=6.2 MeV

  9. Magnetism of Metals, Alloys and of Clusters of Transition Metal Atoms

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    A condition for local moment formation in metals derived by Stoddart and March (Ann. Phys.NY 1972 64, 174) is first used to discuss the ferromagnetism of body-centred-cubic Fe. A less detailed discussion is also added on Ni and Co. This leads into a treatment of the nonlinear response of such 3d ferromagnets to dilute substitutional impurities. Antiferromagnets responding to local changes in the exchange field caused by such impurities are also studied, Mn in Cr being one such system discussed. The paper concludes with a brief summary of clusters of transition metal atoms, with most attention devoted to Cr and to Mn.

  10. Dynamics of atomic clusters in intense optical fields of ultrashort duration

    Indian Academy of Sciences (India)

    Deepak Mathur; Firoz A Rajgara

    2012-01-01

    Intense laser pulses have been generated that last for only 10 fs, long enough to accommodate only 3 optical cycles of 800 nm light. Upon focussing such pulses, intensities in the 1015 W cm−2 range are readily generated. At such intensities, the magnitude of the optical field begins to match intra-atomic Coulombic fields. Consequently, exposure of atoms and molecules to such intense pulses inevitably leads to single and multiple ionization. We report here results of experiments that we have conducted that involve irradiation of gas-phase Ar15,000 clusters by such intense, few-cycle laser pulses. The clusters become multiply ionized and undergo Coulomb explosion, giving rise to ejection of fast Ar-ions. Results show that the strong-field dynamics in the few-cycle domain differ significantly from those that occur in the longer pulse (> 30 fs) regime. Manifestations of these differences are presented in the form of angle-dependent ion energy and ion yield functions.

  11. Structurally Well-Defined Sigmoidal Gold Clusters: Probing the Correlation between Metal Atom Arrangement and Chiroptical Response.

    Science.gov (United States)

    He, Xin; Wang, Yuechao; Jiang, Hong; Zhao, Liang

    2016-05-01

    Asymmetric arrangement of metal atoms is crucial for understanding the chirality origin of chiral metal nanoclusters and facilitating the design and development of new chiral catalysts and chiroptical devices. Here, we describe the construction of four asymmetric gold and gold-silver clusters by chirality transfer from diimido ligands. The acquired metal clusters show strong circular dichroism (CD) response with large anisotropy factors of up to 6 × 10(-3), larger than the values of most reported chiral gold nanoclusters. Regardless of the same absolute configuration of the applied three diimido ligands, sigmoidal and reverse-sigmoidal arrangements of gold atoms both can be achieved, which resultantly produce an opposite Cotton effect within a specific absorption range. On the basis of the detailed structural characterization via X-ray crystallography and contrast experiments, the chirality contribution of the imido ligand, the asymmetrically arranged metal cluster, and the chiral arrangement of aromatic rings of phosphine ligands have been qualitatively evaluated. Time-dependent DFT calculations reveal that the chiroptical property of the acquired metal clusters is mainly influenced by the asymmetrically arranged metal atoms. Correlation of asymmetric arrangements of metal atoms in clusters with their chiroptical response provides a viable means of fabricating a designable chiral surface of metal nanoclusters and opens a broader prospect for chiral cluster application.

  12. Photoelectron imaging, probe of the dynamics: from atoms... to clusters; Imagerie de photoelectrons, sonde de la dynamique: des atomes... aux agregats

    Energy Technology Data Exchange (ETDEWEB)

    Lepine, F

    2003-06-15

    This thesis concerns the study of the deexcitation of clusters and atoms by photoelectron imaging. The first part is dedicated to thermionic emission of a finite size system. A 3-dimensional imaging setup allows us to measure the time evolution of the kinetic energy spectrum of electrons emitted from different clusters (W{sub n}{sup -}, C{sub n}{sup -}, C{sub 60}). Then we have a direct access to the fundamental quantities which characterize this statistical emission: the temperature of the finite heat bath and the decay rate. The second part concerns the ionization of atomic Rydberg states placed in a static electric field. We performed the first experiment of photoionization microscopy which allows us to obtain a picture which is the macroscopic projection of the electronic wave function. Then we have access to the detail of the photoionization and particularly to the quantum properties of the electron usually confined at the atomic scale. (author)

  13. Structure and property of metal melt Ⅲ—Relationship between kinematic viscosity and size of atomic clusters

    Institute of Scientific and Technical Information of China (English)

    POPEL; P; S; KONSTANTINOVA; N; Yu

    2010-01-01

    The method of crucible rotating oscillation damping was employed to measure the kinematic viscosity of aluminum melt,and the curve of viscosity v versus temperature T from 935 to 1383 K was obtained.Besides,based on the calculation model of the evolution behavior of atomic clusters in liquid structure,the curve of atomic clusters size d versus temperature was obtained,and the calculated results are in good agreement with the experimental values.By analyzing experimental data,it was found that both the viscosity and the size of atomic clusters of aluminum melt are monodrome functions of temperature,and the relation between v(T) and d(T) is a linear function,i.e.,v = v 0 + K·d(T).This relation indirectly verifies the calculation model of the structural information of metal melt,which is of great significance for studying the relation between melt microstructure and macro-physical properties.

  14. Atomic-scale magnetometry of distant nuclear spin clusters via nitrogen-vacancy spin in diamond.

    Science.gov (United States)

    Zhao, Nan; Hu, Jian-Liang; Ho, Sai-Wah; Wan, Jones T K; Liu, R B

    2011-04-01

    The detection of single nuclear spins is an important goal in magnetic resonance spectroscopy. Optically detected magnetic resonance can detect single nuclear spins that are strongly coupled to an electron spin, but the detection of distant nuclear spins that are only weakly coupled to the electron spin has not been considered feasible. Here, using the nitrogen-vacancy centre in diamond as a model system, we numerically demonstrate that it is possible to detect two or more distant nuclear spins that are weakly coupled to a centre electron spin if these nuclear spins are strongly bonded to each other in a cluster. This cluster will stand out from other nuclear spins by virtue of characteristic oscillations imprinted onto the electron spin decoherence profile, which become pronounced under dynamical decoupling control. Under many-pulse dynamical decoupling, the centre electron spin coherence can be used to measure nuclear magnetic resonances of single molecules. This atomic-scale magnetometry should improve the performance of magnetic resonance spectroscopy for applications in chemical, biological, medical and materials research, and could also have applications in solid-state quantum computing. PMID:21358646

  15. Single-molecule atomic force microscopy reveals clustering of the yeast plasma-membrane sensor Wsc1.

    Science.gov (United States)

    Heinisch, Jürgen J; Dupres, Vincent; Wilk, Sabrina; Jendretzki, Arne; Dufrêne, Yves F

    2010-06-14

    Signalling is a key feature of living cells which frequently involves the local clustering of specific proteins in the plasma membrane. How such protein clustering is achieved within membrane microdomains ("rafts") is an important, yet largely unsolved problem in cell biology. The plasma membrane of yeast cells represents a good model to address this issue, since it features protein domains that are sufficiently large and stable to be observed by fluorescence microscopy. Here, we demonstrate the ability of single-molecule atomic force microscopy to resolve lateral clustering of the cell integrity sensor Wsc1 in living Saccharomyces cerevisiae cells. We first localize individual wild-type sensors on the cell surface, revealing that they form clusters of approximately 200 nm size. Analyses of three different mutants indicate that the cysteine-rich domain of Wsc1 has a crucial, not yet anticipated function in sensor clustering and signalling. Clustering of Wsc1 is strongly enhanced in deionized water or at elevated temperature, suggesting its relevance in proper stress response. Using in vivo GFP-localization, we also find that non-clustering mutant sensors accumulate in the vacuole, indicating that clustering may prevent endocytosis and sensor turnover. This study represents the first in vivo single-molecule demonstration for clustering of a transmembrane protein in S. cerevisiae. Our findings indicate that in yeast, like in higher eukaryotes, signalling is coupled to the localized enrichment of sensors and receptors within membrane patches.

  16. Single-molecule atomic force microscopy reveals clustering of the yeast plasma-membrane sensor Wsc1.

    Directory of Open Access Journals (Sweden)

    Jürgen J Heinisch

    Full Text Available Signalling is a key feature of living cells which frequently involves the local clustering of specific proteins in the plasma membrane. How such protein clustering is achieved within membrane microdomains ("rafts" is an important, yet largely unsolved problem in cell biology. The plasma membrane of yeast cells represents a good model to address this issue, since it features protein domains that are sufficiently large and stable to be observed by fluorescence microscopy. Here, we demonstrate the ability of single-molecule atomic force microscopy to resolve lateral clustering of the cell integrity sensor Wsc1 in living Saccharomyces cerevisiae cells. We first localize individual wild-type sensors on the cell surface, revealing that they form clusters of approximately 200 nm size. Analyses of three different mutants indicate that the cysteine-rich domain of Wsc1 has a crucial, not yet anticipated function in sensor clustering and signalling. Clustering of Wsc1 is strongly enhanced in deionized water or at elevated temperature, suggesting its relevance in proper stress response. Using in vivo GFP-localization, we also find that non-clustering mutant sensors accumulate in the vacuole, indicating that clustering may prevent endocytosis and sensor turnover. This study represents the first in vivo single-molecule demonstration for clustering of a transmembrane protein in S. cerevisiae. Our findings indicate that in yeast, like in higher eukaryotes, signalling is coupled to the localized enrichment of sensors and receptors within membrane patches.

  17. Teleportation of an Unknown Atomic Entangled State Without Any Joint Bell-state Measurement via a Cluster State

    Institute of Scientific and Technical Information of China (English)

    MA Jun; CAO Zhuo-Liang; JIN Wu-Yin; LI Da-Chuang; YI Ming; WANG Chun-Ni

    2008-01-01

    An experimentally feasible scheme for teleportation of an unknown two-atom entangled state is proposed. Our scheme uses a cluster state as the quantum channel, where we do not need any joint Bell-state measurement. Moreover the successful probability and fidelity of teleportation can both reach 1.0. The current scheme can be realized within the current experimental technology.

  18. Some consequences of a Universal Tension arising from Dark Energy for structures from Atomic Nuclei to Galaxy Clusters

    CERN Document Server

    Sivaram, C; V., Kiren O

    2013-01-01

    In recent work, a new cosmological paradigm implied a mass-radius relation, suggesting a universal tension related to the background dark energy (cosmological constant), leading to an energy per unit area that holds for structures from atomic nuclei to clusters of galaxies. Here we explore some of the consequences that arise from such a universal tension.

  19. Statistical analysis of atom probe data: Detecting the early stages of solute clustering and/or co-segregation

    International Nuclear Information System (INIS)

    Statistical analysis of atom probe data has improved dramatically in the last decade and it is now possible to determine the size, the number density and the composition of individual clusters or precipitates such as those formed in reactor pressure vessel (RPV) steels during irradiation. However, the characterisation of the onset of clustering or co-segregation is more difficult and has traditionally focused on the use of composition frequency distributions (for detecting clustering) and contingency tables (for detecting co-segregation). In this work, the authors investigate the possibility of directly examining the neighbourhood of each individual solute atom as a means of identifying the onset of solute clustering and/or co-segregation. The methodology involves comparing the mean observed composition around a particular type of solute with that expected from the overall composition of the material. The methodology has been applied to atom probe data obtained from several irradiated RPV steels. The results show that the new approach is more sensitive to fine scale clustering and co-segregation than that achievable using composition frequency distribution and contingency table analyses.

  20. Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.

    Science.gov (United States)

    Holguín-Gallego, Fernando José; Chávez-Calvillo, Rodrigo; García-Revilla, Marco; Francisco, Evelio; Pendás, Ángel Martín; Rocha-Rinza, Tomás

    2016-07-15

    The electronic energy partition established by the Interacting Quantum Atoms (IQA) approach is an important method of wavefunction analyses which has yielded valuable insights about different phenomena in physical chemistry. Most of the IQA applications have relied upon approximations, which do not include either dynamical correlation (DC) such as Hartree-Fock (HF) or external DC like CASSCF theory. Recently, DC was included in the IQA method by means of HF/Coupled-Cluster (CC) transition densities (Chávez-Calvillo et al., Comput. Theory Chem. 2015, 1053, 90). Despite the potential utility of this approach, it has a few drawbacks, for example, it is not consistent with the calculation of CC properties different from the total electronic energy. To improve this situation, we have implemented the IQA energy partition based on CC Lagrangian one- and two-electron orbital density matrices. The development presented in this article is tested and illustrated with the H2 , LiH, H2 O, H2 S, N2 , and CO molecules for which the IQA results obtained under the consideration of (i) the CC Lagrangian, (ii) HF/CC transition densities, and (iii) HF are critically analyzed and compared. Additionally, the effect of the DC in the different components of the electronic energy in the formation of the T-shaped (H2 )2 van der Waals cluster and the bimolecular nucleophilic substitution between F(-) and CH3 F is examined. We anticipate that the approach put forward in this article will provide new understandings on subjects in physical chemistry wherein DC plays a crucial role like molecular interactions along with chemical bonding and reactivity. © 2016 Wiley Periodicals, Inc. PMID:27237084

  1. Ab initio study of the structural, magnetic, and electronic properties of copper and silver clusters and their alloys with one palladium atom

    Directory of Open Access Journals (Sweden)

    S. J Hashemifar

    2015-01-01

    Full Text Available In this paper, the structural, magnetic, and electronic properties of two- to nine-atom copper and silver clusters and their alloys with one palladium atom are investigated by using full-potential all-electron density functional computations. After calculating minimized energy of several structural isomers of every nanocluster, it is argued that the small size nanoclusters (up to size of 6, ‎ prefer planar structures, while by increasing size a 2D-3D structural transformation is observed. The structural transformation of pure and copper-palladium clusters occurs in the size of seven and that of silver-palladium cluster in happens at the size of six. The calculated second difference and dissociation energies confirm that the two- and eight- atom pure clusters and three- and seven- atom alloyed clusters are magic clusters. The electronic and magnetic properties of stable isomers are calculated and considered after applying many body based GW correction.

  2. Structures of 13-atom clusters of fcc transition metals by ab initio and semiempirical calculations

    Science.gov (United States)

    Longo, R. C.; Gallego, L. J.

    2006-11-01

    We report the results of ab initio calculations of the structures and magnetic moments of Ni13 , Pd13 , Pt13 , Cu13 , Ag13 , and Au13 that were performed using a density-functional method that employs linear combinations of pseudoatomic orbitals as basis sets (SIESTA). Our structural results for Pt13 , Cu13 , Ag13 , and Au13 show that a buckled biplanar structure (BBP) is more stable than the icosahedral configuration, in keeping with results obtained recently by Chang and Chou [Phys. Rev. Lett. 93, 133401 (2004)] using the Vienna ab initio simulation package with a plane-wave basis. However, for Ni13 and Pd13 we found that the icosahedral structure is more stable than BBP. For all these clusters, two semiempirical methods based on spherically symmetric potentials both found the icosahedral structure to be the more stable, while the modified embedded atom model method, which uses a direction-dependent potential, found BBP to be the more stable structure. When low-energy structures found in recent ab initio studies of Pt13 , Cu13 , and Au13 other than Chang and Chou were optimized with SIESTA, those reported for Pt13 and Cu13 were found to be less stable than BBP, but the two-dimensional planar configuration reported for Au13 proved to be more stable than BBP.

  3. Atoms

    Institute of Scientific and Technical Information of China (English)

    刘洪毓

    2007-01-01

    Atoms(原子)are all around us.They are something like the bricks (砖块)of which everything is made. The size of an atom is very,very small.In just one grain of salt are held millions of atoms. Atoms are very important.The way one object acts depends on what

  4. Quantitative Z-Contrast Imaging of Supported Metal Complexes and Clusters - A Gateway to Understanding Catalysis on the Atomic Scale

    Energy Technology Data Exchange (ETDEWEB)

    Browning, Nigel D.; Aydin, C.; Lu, Jing; Kulkarni, Apoorva; Okamoto, Norihiko L.; Ortalan, V.; Reed, Bryan W.; Uzun, Alper; Gates, Bruce C.

    2013-09-01

    Z-contrast imaging in an aberration-corrected scanning transmission electron microscope can be used to observe and quantify the sizes, shapes, and compositions of the metal frames in supported mono-, bi-, and multimetallic metal clusters and can even detect the metal atoms in single-metal-atom complexes, as well as providing direct structural information characterizing the metal-support interface. Herein, we assess the major experimental challenges associated with obtaining atomic resolution Z-contrast images of the materials that are highly beam-sensitive, that is, the clusters readily migrate and sinter on support surfaces, and the support itself can drastically change in structure if the experiment is not properly controlled. Calibrated and quantified Z-contrast images are used in conjunction with exsitu analytical measurements and larger-scale characterization methods such as extended X-ray absorption fine structure spectroscopy to generate an atomic-scale understanding of supported catalysts and their function. Examples of the application of these methods include the characterization of a wide range of sizes and compositions of supported clusters, primarily those incorporating Ir, Os, and Au, on highly crystalline supports (zeolites and MgO).

  5. Herschel observations of extended atomic gas in the core of the Perseus cluster

    Science.gov (United States)

    Mittal, Rupal; Oonk, J. B. Raymond; Ferland, Gary J.; Edge, Alastair C.; O'Dea, Christopher P.; Baum, Stefi A.; Whelan, John T.; Johnstone, Roderick M.; Combes, Francoise; Salomé, Philippe; Fabian, Andy C.; Tremblay, Grant R.; Donahue, Megan; Russell, Helen

    2012-11-01

    We present Herschel observations of the core of the Perseus cluster of galaxies. Especially intriguing is the network of filaments that surround the brightest cluster galaxy, NGC 1275, previously imaged extensively in Hα and CO. In this work, we report detections of far-infrared (FIR) lines, in particular, [C II] 158, [O I] 63, [N II] 122, [O IB] 145 and [O III] 88 μm, with Herschel. All lines are spatially extended, except [O III], with the [C II] line emission extending up to 25 kpc from the core. [C II] emission is found to be co-spatial with Hα and CO. Furthermore, [C II] shows a similar velocity distribution to CO, which has been shown in previous studies to display a close association with the Hα kinematics. The spatial and kinematical correlation among [C II], Hα and CO gives us confidence to model the different components of the gas with a common heating model. With the help of FIR continuum Herschel measurements, together with a suite of coeval radio, sub-millimetre and IR data from other observatories, we performed a spectral energy distribution fitting of NGC 1275 using a model that contains contributions from dust emission as well as synchrotron active galactic nucleus emission. This has allowed us to accurately estimate the dust parameters. The data indicate a low dust emissivity index, β ≈ 1, a total dust mass close to 107 M⊙, a cold dust component with temperature 38 ± 2 K and a warm dust component with temperature 116 ± 9 K. The FIR-derived star formation rate is 24 ± 1 M⊙ yr-1, which is in agreement with the far-ultraviolet-derived star formation rate in the core, determined after applying corrections for both Galactic and internal reddening. The total IR luminosity in the range 8-1000 μm is inferred to be 1.5 × 1011 L⊙, making NGC 1275 a luminous IR galaxy. We investigated in detail the source of the Herschel FIR and Hα emissions emerging from a core region 4 kpc in radius. Based on simulations conducted using the radiative

  6. Clustering

    Directory of Open Access Journals (Sweden)

    Jinfei Liu

    2013-04-01

    Full Text Available DBSCAN is a well-known density-based clustering algorithm which offers advantages for finding clusters of arbitrary shapes compared to partitioning and hierarchical clustering methods. However, there are few papers studying the DBSCAN algorithm under the privacy preserving distributed data mining model, in which the data is distributed between two or more parties, and the parties cooperate to obtain the clustering results without revealing the data at the individual parties. In this paper, we address the problem of two-party privacy preserving DBSCAN clustering. We first propose two protocols for privacy preserving DBSCAN clustering over horizontally and vertically partitioned data respectively and then extend them to arbitrarily partitioned data. We also provide performance analysis and privacy proof of our solution..

  7. Density functional calculations on 13-atom Pd12M (M=Sc-Ni) bimetallic clusters

    Institute of Scientific and Technical Information of China (English)

    Tang Chun-Mei; Chen Sheng-Wei; Zhu Wei-Hua; Tao Cheng-Jun; Zhang Ai-Mei; Gong Jiang-Feng; Zou Hua; Liu Ming-Yi; Zhu Feng

    2012-01-01

    The geometric structures,electronic and magnetic properties of the 3d transition metal doped clusters Pd12M (M =Sc Ni) are studied using the semi-core pseudopots density functional theory.The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron.The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers.The energy gap shows that Pd12M cluster is partly metallic.Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pd12M cluster.The magnetic moment of Pd12M varies from 0 to 5 μB' implying that it has a potential application in new nanomaterials with tunable magnetic properties.

  8. Atomic-scale dynamics of a model glass-forming metallic liquid: Dynamical crossover, dynamical decoupling, and dynamical clustering

    Science.gov (United States)

    Jaiswal, Abhishek; Egami, Takeshi; Zhang, Yang

    2015-04-01

    The phase behavior of multicomponent metallic liquids is exceedingly complex because of the convoluted many-body and many-elemental interactions. Herein, we present systematic studies of the dynamical aspects of a model ternary metallic liquid Cu40Zr51Al9 using molecular dynamics simulations with embedded atom method. We observed a dynamical crossover from Arrhenius to super-Arrhenius behavior in the transport properties (self diffusion coefficient, self relaxation time, and shear viscosity) bordered at Tx˜1300 K. Unlike in many molecular and macromolecular liquids, this crossover phenomenon occurs well above the melting point of the system (Tm˜900 K) in the equilibrium liquid state; and the crossover temperature Tx is roughly twice of the glass-transition temperature of the system (Tg). Below Tx, we found the elemental dynamics decoupled and the Stokes-Einstein relation broke down, indicating the onset of heterogeneous spatially correlated dynamics in the system mediated by dynamic communications among local configurational excitations. To directly characterize and visualize the correlated dynamics, we employed a nonparametric, unsupervised machine learning technique and identified dynamical clusters of atoms with similar atomic mobility. The revealed average dynamical cluster size shows an accelerated increase below Tx and mimics the trend observed in other ensemble averaged quantities that are commonly used to quantify the spatially heterogeneous dynamics such as the non-Gaussian parameter α2 and the four-point correlation function χ4.

  9. Fragmentation of neutral carbon clusters formed by high velocity atomic collision; Fragmentation d'agregats de carbone neutres formes par collision atomique a haute vitesse

    Energy Technology Data Exchange (ETDEWEB)

    Martinet, G

    2004-05-01

    The aim of this work is to understand the fragmentation of small neutral carbon clusters formed by high velocity atomic collision on atomic gas. In this experiment, the main way of deexcitation of neutral clusters formed by electron capture with ionic species is the fragmentation. To measure the channels of fragmentation, a new detection tool based on shape analysis of current pulse delivered by semiconductor detectors has been developed. For the first time, all branching ratios of neutral carbon clusters are measured in an unambiguous way for clusters size up to 10 atoms. The measurements have been compared to a statistical model in microcanonical ensemble (Microcanonical Metropolis Monte Carlo). In this model, various structural properties of carbon clusters are required. These data have been calculated with Density Functional Theory (DFT-B3LYP) to find the geometries of the clusters and then with Coupled Clusters (CCSD(T)) formalism to obtain dissociation energies and other quantities needed to compute fragmentation calculations. The experimental branching ratios have been compared to the fragmentation model which has allowed to find an energy distribution deposited in the collision. Finally, specific cluster effect has been found namely a large population of excited states. This behaviour is completely different of the atomic carbon case for which the electron capture in the ground states predominates. (author)

  10. What is atomic structures of (ZnO) 34 magic cluster?

    Science.gov (United States)

    Wang, Xiaoqiu; Wang, Baolin; Tang, Lingli; Sai, Linwei; Zhao, Jijun

    2010-01-01

    Recent experiment on the mass spectrum of ZnO clusters revealed a (ZnO) 34 magic cluster with enhanced stability [A. Dmytruk, et al., Microelect. J. 40 (2009) 218]. We have performed an extensive search for the most stable structure of (ZnO) 34 using gradient-corrected density-functional theory. Instead of the previously nominated onion-like nested cage of (ZnO) 6@(ZnO) 28, we found that the hollow cage structures satisfying the isolated six square rule constitute the most preferred structural motif for (ZnO) 34 cluster.

  11. Influence of oxygen impurity atoms on defect clusters and radiation hardening in neutron-irradiated vanadium

    International Nuclear Information System (INIS)

    Single crystal TEM samples and polycrystalline tensile samples of vanadium containing 60-640 wt ppm oxygen were irradiated at about 1000C to about 1.3 x 1019 neutrons/cm2 (E greater than 1 MeV) and post-irradiation annealed up to 8000C. The defect cluster density increased and the average size decreased with increasing oxygen concentration. Higher oxygen concentrations caused the radiation hardening and radiation-anneal hardening to increase. The observations are consistent with the nucleation of defect clusters by small oxygen or oxygen-point defect complexes and the trapping of oxygen at defect clusters upon post-irradiation annealing

  12. Ultrafast photoinduced enhancement of nonlinear optical response in 15-atom gold clusters on indium tin oxide conducting film.

    Science.gov (United States)

    Kumar, Sunil; Shibu, E S; Pradeep, T; Sood, A K

    2013-04-01

    We show that the third order optical nonlinearity of 15-atom gold clusters is significantly enhanced when in contact with indium tin oxide (ITO) conducting film. Open and close aperture z-scan experiments together with non-degenerate pump-probe differential transmission experiments were done using 80 fs laser pulses centered at 395 nm and 790 nm on gold clusters encased inside cyclodextrin cavities. We show that two photon absorption coefficient is enhanced by an order of magnitude as compared to that when the clusters are on pristine glass plate. The enhancement for the nonlinear optical refraction coefficient is ~3 times. The photo-induced excited state absorption using pump-probe experiments at pump wavelength of 395 nm and probe at 790 nm also show an enhancement by an order of magnitude. These results attributed to the excited state energy transfer in the coupled gold cluster-ITO system are different from the enhancement seen so far in charge donor-acceptor complexes and nanoparticle-conjugate polymer composites. PMID:23571938

  13. Atomic scale modelling of Al and Ni(1 1 1) surface erosion under cluster impact

    CERN Document Server

    Zhurkin, E E

    2003-01-01

    We have studied sputtering of Al and Ni(1 1 1) surfaces under impact of Al sub N and Ni sub N clusters (1=13. The pronounced microcraters are formed in the impact region above a threshold cluster size of around N=13. As a sensitivity study, we show that interaction with electronic subsystem of the target has a strong influence on secondary emission, but almost does not affect the features of surface microstructure of irradiated target.

  14. Relativistic equation-of-motion coupled-cluster method for the double ionization potentials of the closed-shell atoms

    CERN Document Server

    Pathak, Himadri; Sahoo, B K; Das, B P; Vaval, Nayana; Pal, Sourav

    2014-01-01

    We report the implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of the closed-shell atomic systems. This method is employed to calculate principal valence double ionization potential values of He and alkaline earth metal (Be, Mg, Ca, Sr and Ba) atoms. Our results are compared with the results available from the national institute of science and technology (NIST) database and other ab initio calculations. We have achieved an accuracy of ~ 0.1%, which is an improvement over the first principles T-matrix calculations [J. Chem. Phys. 123, 144112 (2005)]. We also present results using the second-order many-body perturbation theory and the random -phase approximation in the equation-of-motion framework and these results are compared with the DI-EOMCC results.

  15. Production of intense beams of mass-selected water cluster ions and theoretical study of atom-water interactions

    CERN Document Server

    Wang, Z P; Reinhard, P -G; Suraud, E; Bruny, G; Montano, C; Feil, S; Eden, S; Abdoul-Carime, H; Farizon, B; Farizon, M; Ouaskit, S; Maerk, T D

    2009-01-01

    The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex reaction mechanisms we have initiated a joint experimental and theoretical investigation with the aim to make direct comparisons between experimental and theoretical results. As a first step, studies of collisions of a water molecule with a neutral projectile (C atom) at high velocities (> 0.1 a.u.), and with a charged projectile (proton) at low velocities (< 0.1 a.u.) have been studied within the microscopic framework. In particular, time-dependent density functional theory (TDDFT) was applied to the valence electrons and coupled non-adiabatically to Molecular dynamics (MD) for ionic cores. Complementary experimental developments have been carried out to study projectile interactions with accelerated (< 10 keV) and mass-selected cluster ions. The first size distributio...

  16. Phase changes in 38 atom Lennard-Jones clusters; 1, A parallel tempering study in the canonical ensemble

    CERN Document Server

    Neirotti, J P; Freeman, D L; Doll, J D; Freeman, David L.

    2000-01-01

    The heat capacity and isomer distributions of the 38 atom Lennard-Jones cluster have been calculated in the canonical ensemble using parallel tempering Monte Carlo methods. A distinct region of temperature is identified that corresponds to equilibrium between the global minimum structure and the icosahedral basin of structures. This region of temperatures occurs below the melting peak of the heat capacity and is accompanied by a peak in the derivative of the heat capacity with temperature. Parallel tempering is shown to introduce correlations between results at different temperatures. A discussion is given that compares parallel tempering with other related approaches that ensure ergodic simulations.

  17. Intense deuterium nuclear fusion of pycnodeuterium-lumps coagulated locally within highly deuterated atom clusters

    CERN Document Server

    Yoshiaki, A; Zhang, Y C

    2002-01-01

    Embedded nano-Pd particles of 5 nm in size instantly abundant D-atoms more than 250% in the atomic ratio against Pd-atoms at room temperature when they are kept in D sub 2 gas pressurized to less than 10 atm. In such ultrahigh densities, 2-4 D-atoms can be coagulated inside each octahedral space of Pd lattice (pycnodeuterium-lump). When a stimulation energy such as latticequake causing by ultrasonic wave was supplied to those highly deuterated Pd particles, intense deuterium nuclear fusion (''solid fusion'') was generated there and both excess heat and sup 4 He gas were abundantly produced. Naturally, these facts can not be realized at all in bulk Pd. The results show that the nuclear fusion occurs without any hazardous rays in pycnodeuterium-lumps coagulated locally inside the each cell of the host metal lattice. These unit cells correspond to minimum unit of the solid fusion reactor as a ''Lattice Reactor''. (author)

  18. Herschel observations of extended atomic gas in the core of the Perseus cluster

    OpenAIRE

    Mittal, Rupal; Oonk, J. B. Raymond; Ferland, Gary J.; Edge, Alastair C.; O'Dea, Christopher P.; Baum, Stefi A.; Whelan, John T.; Johnstone, Roderick M.; Combes, Francoise; Salomé, Philippe; Fabian, Andy C.; Tremblay, Grant R.; Donahue, Megan; Russell, Helen

    2012-01-01

    We present Herschel observations of the core of the Perseus cluster of galaxies. Especially intriguing is the network of filaments that surround the brightest cluster galaxy, NGC 1275, previously imaged extensively in Hα and CO. In this work, we report detections of far-infrared (FIR) lines, in particular, [C ii] 158, [O i] 63, [N ii] 122, [O ib] 145 and [O iii] 88  μm, with Herschel. All lines are spatially extended, except [O iii], with the [C ii] line emission extending up to 25 kpc from t...

  19. Photoionization and Velocity Map Imaging spectroscopy of atoms, molecules and clusters with Synchrotron and Free Electron Laser radiation at Elettra

    Science.gov (United States)

    Di Fraia, M.; Sergo, R.; Stebel, L.; Giuressi, D.; Cautero, G.; Tudor, M.; Callegari, C.; O'Keeffe, P.; Ovcharenko, Y.; Lyamayev, V.; Feyer, V.; Moise, A.; Devetta, M.; Piseri, P.; Grazioli, C.; Coreno, M.

    2015-12-01

    Advances in laser and Synchrotron Radiation instrumentation are continuously boosting fundamental research on the electronic structure of matter. At Elettra the collaboration between several groups active in the field of atomic, molecular and cluster physics and the Instrumentation and Detector Laboratory has resulted in an experimental set-up that successfully tackles the challenges posed by the investigation of the electronic structure of isolated species in the gas phase. The use of Synchrotron Radiation (SR) and Free Electron Laser (FEL) light, allows to cover a wide spectrum of targets from energetic to dynamics. We developed a Velocity Map Imaging (VMI) spectrometer that allows to perform as well SR as FEL experiments, just by changing part of the detection system. In SR experiments, at the Gasphase beamline of Elettra, a cross delay line detector is used, coupled to a 4-channel time-to-digital converter that reconstructs the position of the electrons. Simultaneously, a Time-of-Flight (TOF) mass spectrometer is used to acquire photoion spectra. Such a system allows PhotoElectron-PhotoIon-Coincidence (PEPICO) spectroscopy of atoms, molecules and clusters. In FEL experiments (notably differing from SR experiments in the much higher rate of events produced and detected, which forces one to forfeit coincidence detection), at the Low Density Matter (LDM) beamline of FERMI, a Micro Channel Plate (MCP) a phosphor screen and a CCD camera are used instead, capable of shot-by-shot collection of practically all events, albeit without time resolution.

  20. Indium clustering in a-plane InGaN quantum wells as evidenced by atom probe tomography

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Fengzai; Zhu, Tongtong; Oehler, Fabrice; Fu, Wai Yuen; Griffiths, James T.; Massabuau, Fabien C.-P.; Kappers, Menno J.; Oliver, Rachel A., E-mail: rao28@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Martin, Tomas L.; Bagot, Paul A. J.; Moody, Michael P., E-mail: michael.moody@materials.ox.ac.uk [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom)

    2015-02-16

    Atom probe tomography (APT) has been used to characterize the distribution of In atoms within non-polar a-plane InGaN quantum wells (QWs) grown on a GaN pseudo-substrate produced using epitaxial lateral overgrowth. Application of the focused ion beam microscope enabled APT needles to be prepared from the low defect density regions of the grown sample. A complementary analysis was also undertaken on QWs having comparable In contents grown on polar c-plane sample pseudo-substrates. Both frequency distribution and modified nearest neighbor analyses indicate a statistically non-randomized In distribution in the a-plane QWs, but a random distribution in the c-plane QWs. This work not only provides insights into the structure of non-polar a-plane QWs but also shows that APT is capable of detecting as-grown nanoscale clustering in InGaN and thus validates the reliability of earlier APT analyses of the In distribution in c-plane InGaN QWs which show no such clustering.

  1. Star-forming dwarf galaxies in the Virgo cluster: the link between molecular gas, atomic gas, and dust

    Science.gov (United States)

    Grossi, M.; Corbelli, E.; Bizzocchi, L.; Giovanardi, C.; Bomans, D.; Coelho, B.; De Looze, I.; Gonçalves, T. S.; Hunt, L. K.; Leonardo, E.; Madden, S.; Menéndez-Delmestre, K.; Pappalardo, C.; Riguccini, L.

    2016-05-01

    We present 12CO(1-0) and 12CO(2-1) observations of a sample of 20 star-forming dwarfs selected from the Herschel Virgo Cluster Survey, with oxygen abundances ranging from 12 + log (O / H) ~ 8.1 to 8.8. CO emission is observed in ten galaxies and marginally detected in another one. CO fluxes correlate with the FIR 250 μm emission, and the dwarfs follow the same linear relation that holds for more massive spiral galaxies extended to a wider dynamical range. We compare different methods to estimate H2 molecular masses, namely a metallicity-dependent CO-to-H2 conversion factor and one dependent on H-band luminosity. The molecular-to-stellar mass ratio remains nearly constant at stellar masses ≲ 109 M⊙, contrary to the atomic hydrogen fraction, MHI/M∗, which increases inversely with M∗. The flattening of the MH2/M∗ ratio at low stellar masses does not seem to be related to the effects of the cluster environment because it occurs for both Hi-deficient and Hi-normal dwarfs. The molecular-to-atomic ratio is more tightly correlated with stellar surface density than metallicity, confirming that the interstellar gas pressure plays a key role in determining the balance between the two gaseous components of the interstellar medium. Virgo dwarfs follow the same linear trend between molecular gas mass and star formation rate as more massive spirals, but gas depletion timescales, τdep, are not constant and range between 100 Myr and 6 Gyr. The interaction with the Virgo cluster environment is removing the atomic gas and dust components of the dwarfs, but the molecular gas appears to be less affected at the current stage of evolution within the cluster. However, the correlation between Hi deficiency and the molecular gas depletion time suggests that the lack of gas replenishment from the outer regions of the disc is lowering the star formation activity. Based on observations carried out with the IRAM 30-m telescope. IRAM is supported by INSU/CNRS (France), MPG (Germany

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

    Science.gov (United States)

    Kahn, L. R.

    1981-01-01

    A decomposition of the molecular energy is presented that is motivated by the atom superposition and electron delocalization physical model of chemical binding. The energy appears in physically transparent form consisting of a classical electrostatic interaction, a zero order two electron exchange interaction, a relaxation energy, and the atomic energies. Detailed formulae are derived in zero and first order of approximation. The formulation extends beyond first order to any chosen level of approximation leading, in principle, to the exact energy. The structure of this energy decomposition lends itself to the fullest utilization of the solutions to the atomic sub problems to simplify the calculation of the molecular energy. If nonlinear relaxation effects remain minor, the molecular energy calculation requires at most the calculation of two center, two electron integrals. This scheme thus affords the prospects of substantially reducing the computational effort required for the calculation of molecular energies.

  3. Co-deposition of Atomic Clusters of Different Size and Composition

    NARCIS (Netherlands)

    Di Vece, M.; Young, N.P.; Li, Z.; Chen, Y.; Palmer, R.E.

    2006-01-01

    Recent experiments have demonstrated the potential applications of nanoclusters in catalysis,[1,2] biology,[3, 4] and medicine,[ 5] in addition to areas such as electronics[6] and optics.[7] These applications all require the creation of stable arrays of clusters that can withstand the relevant oper

  4. Relativistic coupled-cluster studies of dipole polarizabilities in closed-shell atoms

    NARCIS (Netherlands)

    Sahoo, B. K.; Das, B. P.

    2008-01-01

    We investigate the role of electron correlation effects in the electric-dipole polarizabilities of the ground states of the alkaline earth metals, helium, and ytterbium by employing the relativistic coupled-cluster (RCC) theory. These effects are incorporated via the residual Coulomb interaction to

  5. Barrierless growth of precursor-free, ultrafast laser-fragmented noble metal nanoparticles by colloidal atom clusters - A kinetic in situ study.

    Science.gov (United States)

    Jendrzej, Sandra; Gökce, Bilal; Amendola, Vincenzo; Barcikowski, Stephan

    2016-02-01

    Unintended post-synthesis growth of noble metal colloids caused by excess amounts of reactants or highly reactive atom clusters represents a fundamental problem in colloidal chemistry, affecting product stability or purity. Hence, quantified kinetics could allow defining nanoparticle size determination in dependence of the time. Here, we investigate in situ the growth kinetics of ps pulsed laser-fragmented platinum nanoparticles in presence of naked atom clusters in water without any influence of reducing agents or surfactants. The nanoparticle growth is investigated for platinum covering a time scale of minutes to 50days after nanoparticle generation, it is also supplemented by results obtained from gold and palladium. Since a minimum atom cluster concentration is exceeded, a significant growth is determined by time resolved UV/Vis spectroscopy, analytical disc centrifugation, zeta potential measurement and transmission electron microscopy. We suggest a decrease of atom cluster concentration over time, since nanoparticles grow at the expense of atom clusters. The growth mechanism during early phase (Ostwald ripening, validated experimentally by the temperature dependence of Pt nanoparticle size and growth quenching by Iodide anions. PMID:26555960

  6. Barrierless growth of precursor-free, ultrafast laser-fragmented noble metal nanoparticles by colloidal atom clusters - A kinetic in situ study.

    Science.gov (United States)

    Jendrzej, Sandra; Gökce, Bilal; Amendola, Vincenzo; Barcikowski, Stephan

    2016-02-01

    Unintended post-synthesis growth of noble metal colloids caused by excess amounts of reactants or highly reactive atom clusters represents a fundamental problem in colloidal chemistry, affecting product stability or purity. Hence, quantified kinetics could allow defining nanoparticle size determination in dependence of the time. Here, we investigate in situ the growth kinetics of ps pulsed laser-fragmented platinum nanoparticles in presence of naked atom clusters in water without any influence of reducing agents or surfactants. The nanoparticle growth is investigated for platinum covering a time scale of minutes to 50days after nanoparticle generation, it is also supplemented by results obtained from gold and palladium. Since a minimum atom cluster concentration is exceeded, a significant growth is determined by time resolved UV/Vis spectroscopy, analytical disc centrifugation, zeta potential measurement and transmission electron microscopy. We suggest a decrease of atom cluster concentration over time, since nanoparticles grow at the expense of atom clusters. The growth mechanism during early phase (<1day) of laser-synthesized colloid is kinetically modeled by rapid barrierless coalescence. The prolonged slow nanoparticle growth is kinetically modeled by a combination of coalescence and Lifshitz-Slyozov-Wagner kinetic for Ostwald ripening, validated experimentally by the temperature dependence of Pt nanoparticle size and growth quenching by Iodide anions.

  7. Atomic layer deposition of platinum clusters on titania nanoparticles at atmospheric pressure

    NARCIS (Netherlands)

    Goulas, A.; Van Ommen, J.R.

    2013-01-01

    We report the fabrication of platinum nanoclusters with a narrow size distribution on TiO2 nanoparticles using atomic layer deposition. With MeCpPtMe3 and ozone as reactants, the deposition can be carried out at a relatively low temperature of 250 degrees C. Our approach of working with suspended na

  8. Sensing and atomic-scale structure analysis of single nuclear spin clusters in diamond

    OpenAIRE

    Shi, Fazhan; Kong, Xi; Wang, Pengfei; Kong, Fei; Zhao, Nan; Liu, Ren-Bao; Du, Jiangfeng

    2013-01-01

    Single-molecule nuclear magnetic resonance (NMR) is a crown-jewel challenge in the field of magnetic resonance spectroscopy and has important applications in chemical analysis and in quantum computing. Recently, it becomes possible to tackle this grand challenge thanks to experimental advances in preserving quantum coherence of nitrogen-vacancy (NV) center spins in diamond as a sensitive probe and theoretical proposals on atomic-scale magnetometry via dynamical decoupling control. Through dec...

  9. Quantum Monte-Carlo programming for atoms, molecules, clusters, and solids

    Energy Technology Data Exchange (ETDEWEB)

    Schattke, Wolfgang [Kiel Univ. (Germany). Inst. of Theoretical Physics and Astrophysics; Ikerbasque Foundation/Donostia International Physics Center, San Sebastian (Spain); Diez Muino, Ricardo [Centro de Fisica de Materiales CSIC-UPV/EHU (Spain); Donostia International Physics Center, San Sebastian (Spain)

    2013-11-01

    This is a book that initiates the reader into the basic concepts and practical applications of Quantum Monte Carlo. Because of the simplicity of its theoretical concept, the authors focus on the variational Quantum Monte Carlo scheme. The reader is enabled to proceed from simple examples as the hydrogen atom to advanced ones as the Lithium solid. In between, several intermediate steps are introduced, including the Hydrogen molecule (2 electrons), the Lithium atom (3 electrons) and expanding to an arbitrary number of electrons to finally treat the three-dimensional periodic array of Lithium atoms in a crystal. The book is unique, because it provides both theory and numerical programs. It pedagogically explains how to transfer into computational tools what is usually described in a theoretical textbook. It also includes the detailed physical understanding of methodology that cannot be found in a code manual. The combination of both aspects allows the reader to assimilate the fundamentals of Quantum Monte Carlo not only by reading but also by practice.

  10. Rydberg Matter clusters of alkali metal atoms: the link between meteoritic matter, polar mesosphere summer echoes (PMSE), sporadic sodium layers, polar mesospheric clouds (PMCs, NLCs), and ion chemistry

    CERN Document Server

    Olofson, Frans; Holmlid, Leif

    2010-01-01

    A material exists which links together the influx of meteoritic matter from interplanetary space, the polar mesosphere summer echoes (PMSE), the sporadic sodium layers, the polar mesospheric clouds (PMCs, NLCs), and the observed ion chemistry in the mesosphere. The evidence in these research fields is here analyzed and found to agree well with the properties of Rydberg Matter (RM). This material has been studied with numerous methods in the laboratory. Alkali atoms, mainly Na, reach the mesosphere in the form of interplanetary (meteoritic, cometary) dust. The planar RM clusters NaN usually contain N = 19, 37 or 61 atoms, and have the density of air at 90 km altitude where they float. The diameters of the clusters are 10-100 nm from laboratory high precision radio frequency spectroscopic studies. Such experiments show that RM clusters interact strongly with radar frequencies: this explains the radio frequency heating and reflection studies of PMSE layers. The clusters give the low temperature in the mesosphere...

  11. Isolation of atomically precise mixed ligand shell PdAu24 clusters

    Science.gov (United States)

    Sels, Annelies; Barrabés, Noelia; Knoppe, Stefan; Bürgi, Thomas

    2016-05-01

    Exposure of PdAu24(2-PET)18 (2-PET: 2-phenylethylthiolate) to BINAS (1,1-binaphthyl-2,2-dithiol) leads to species of composition PdAu24(2-PET)18-2x(BINAS)x due to ligand exchange reactions. The BINAS adsorbs in a specific mode that bridges the apex and one core site of two adjacent S(R)-Au-S(R)-Au-S(R) units. Species with different compositions of the ligand shell can be separated by HPLC. Furthermore, site isomers can be separated. For the cluster with exactly one BINAS in its ligand shell only one isomer is expected due to the symmetry of the cluster, which is confirmed by High-Performance Liquid Chromatography (HPLC). Addition of a second BINAS to the ligand shell leads to several isomers. In total six distinguishable isomers are possible for PdAu24(2-PET)14(BINAS)2 including two pairs of enantiomers concerning the adsorption pattern. At least four distinctive isomers are separated by HPLC. Calculations indicate that one of the six possibilities is energetically disfavoured. Interestingly, diastereomers, which have an enantiomeric relationship concerning the adsorption pattern of chiral BINAS, have significantly different stabilities. The relative intensity of the observed peaks in the HPLC does not reflect the statistical weight of the different isomers. This shows, as supported by the calculations, that the first adsorbed BINAS molecule influences the adsorption of the second incoming BINAS ligand. In addition, experiments with the corresponding Pt doped gold cluster reveal qualitatively the same behaviour, however with slightly different relative abundances of the corresponding isomers. This finding points towards the influence of electronic effects on the isomer distribution. Even for clusters containing more than two BINAS ligands a limited number of isomers were found, which is in contrast to the corresponding situation for monothiols, where the number of possible isomers is much larger.Exposure of PdAu24(2-PET)18 (2-PET: 2-phenylethylthiolate) to BINAS (1

  12. Inter-channel effects in monosolvated atomic iodide cluster anion detachment: correlation of the anisotropy parameter with solvent dipole moment.

    Science.gov (United States)

    Mbaiwa, Foster; Dao, Diep; Holtgrewe, Nicholas; Lasinski, Joshua; Mabbs, Richard

    2012-03-21

    Photoelectron imaging results are presented for I(-)[middle dot]X cluster anions (X = CO(2), C(4)H(5)N [pyrrole], (CH(3))(2)CO, CH(3)NO(2)). The available detachment channels are labeled according to the neutral iodine atom states produced (channel I ≡ (2)P(3/2) and channel II ≡ (2)P(1/2)). At photon energies in the vicinity of the channel II threshold these data are compared to previously reported results for I(-)[middle dot]X (X = CH(3)CN, CH(3)Cl, CH(3)Br, and H(2)O). In particular, these results show a strong connection between the dipole moment of the solvent molecule and the behavior of the channel I photoelectron angular distributions in this region, which is consistent with an electronic autodetachment process. The evolution of the channel II:channel I branching ratios in this excitation regime supports this contention.

  13. Inter-channel effects in monosolvated atomic iodide cluster anion detachment: Correlation of the anisotropy parameter with solvent dipole moment

    Science.gov (United States)

    Mbaiwa, Foster; Dao, Diep; Holtgrewe, Nicholas; Lasinski, Joshua; Mabbs, Richard

    2012-03-01

    Photoelectron imaging results are presented for I-.X cluster anions (X = CO2, C4H5N [pyrrole], (CH3)2CO, CH3NO2). The available detachment channels are labeled according to the neutral iodine atom states produced (channel I ≡ 2P3/2 and channel II ≡ 2P1/2). At photon energies in the vicinity of the channel II threshold these data are compared to previously reported results for I-.X (X = CH3CN, CH3Cl, CH3Br, and H2O). In particular, these results show a strong connection between the dipole moment of the solvent molecule and the behavior of the channel I photoelectron angular distributions in this region, which is consistent with an electronic autodetachment process. The evolution of the channel II:channel I branching ratios in this excitation regime supports this contention.

  14. Herschel observations of extended atomic gas in the core of the Perseus cluster

    CERN Document Server

    Mittal, Rupal; Ferland, Gary J; Edge, Alastair C; O'Dea, Christopher P; Baum, Stefi A; Whelan, John T; Johnstone, Roderick M; Combes, Francoise; Salome, Philippe; Fabian, Andy C; Tremblay, Grant R; Donahue, Megan; Russell, Helen

    2012-01-01

    We present Herschel observations of the core of the Perseus cluster of galaxies. The brightest cluster galaxy, NGC 1275, is surrounded by a network of filaments previously imaged extensively in H{\\alpha} and CO. In this work, we report detections of FIR lines with Herschel. All but one of the lines are spatially extended, with the [CII] line emission extending up to 25 kpc from the core. There is spatial and kinematical correlation among [CII], H{\\alpha} and CO, which gives us confidence to model the different components of the gas with a common heating model. With the help of FIR continuum Herschel measurements, together with a suite of coeval radio, submm and infrared data, we performed a SED fitting of NGC 1275 using a model that contains contributions from dust emission as well as synchrotron AGN emission. The data indicate a low dust emissivity index, beta ~ 1, a total dust mass close to 10^7 solar mass, a cold dust component with temperature 38 \\pm 2 K and a warm dust component with temperature of 116 \\...

  15. Electrical properties of amorphous and epitaxial Si-rich silicide films composed of W-atom-encapsulated Si clusters

    Energy Technology Data Exchange (ETDEWEB)

    Okada, Naoya, E-mail: okada-naoya@aist.go.jp [Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562 (Japan); Institute of Applied Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 (Japan); Uchida, Noriyuki [Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562 (Japan); Kanayama, Toshihiko [Institute of Applied Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 (Japan); National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan)

    2015-03-07

    We investigated the electrical properties and derived the energy band structures of amorphous Si-rich W silicide (a-WSi{sub n}) films and approximately 1-nm-thick crystalline WSi{sub n} epitaxial films (e-WSi{sub n}) on Si (100) substrates with composition n = 8–10, both composed of Si{sub n} clusters each of which encapsulates a W atom (WSi{sub n} clusters). The effect of annealing in the temperature range of 300–500 °C was also investigated. The Hall measurements at room temperature revealed that a-WSi{sub n} is a nearly intrinsic semiconductor, whereas e-WSi{sub n} is an n-type semiconductor with electron mobility of ∼8 cm{sup 2}/V s and high sheet electron density of ∼7 × 10{sup 12 }cm{sup −2}. According to the temperature dependence of the electrical properties, a-WSi{sub n} has a mobility gap of ∼0.1 eV and mid gap states in the region of 10{sup 19 }cm{sup −3} eV{sup −1} in an optical gap of ∼0.6 eV with considerable band tail states; e-WSi{sub n} has a donor level of ∼0.1 eV with sheet density in the region of 10{sup 12 }cm{sup −2} in a band gap of ∼0.3 eV. These semiconducting band structures are primarily attributed to the open band-gap properties of the constituting WSi{sub n} cluster. In a-WSi{sub n}, the random network of the clusters generates the band tail states, and the formation of Si dangling bonds results in the generation of mid gap states; in e-WSi{sub n}, the original cluster structure is highly distorted to accommodate the Si lattice, resulting in the formation of intrinsic defects responsible for the donor level.

  16. Star-forming dwarf galaxies in the Virgo cluster: the link between molecular gas, atomic gas, and dust

    CERN Document Server

    Grossi, M; Bizzocchi, L; Giovanardi, C; Bomans, D; Coelho, B; De Looze, I; Gonçalves, T S; Hunt, L K; Leonardo, E; Madden, S; Menéndez-Delmestre, K; Pappalardo, C; Riguccini, L

    2016-01-01

    We present $^{12}$CO(1-0) and $^{12}$CO(2-1) observations of a sample of 20 star-forming dwarfs selected from the Herschel Virgo Cluster Survey, with oxygen abundances ranging from 12 + log(O/H) ~ 8.1 to 8.8. CO emission is observed in ten galaxies and marginally detected in another one. CO fluxes correlate with the FIR 250 $\\mu$m emission, and the dwarfs follow the same linear relation that holds for more massive spiral galaxies extended to a wider dynamical range. We compare different methods to estimate H2 molecular masses, namely a metallicity-dependent CO-to-H2 conversion factor and one dependent on H-band luminosity. The molecular-to-stellar mass ratio remains nearly constant at stellar masses <~ 10$^9$ M$_{\\odot}$, contrary to the atomic hydrogen fraction, M$_{HI}$/M$_*$, which increases inversely with M$_*$. The flattening of the M$_{H_2}$/M$_*$ ratio at low stellar masses does not seem to be related to the effects of the cluster environment because it occurs for both HI-deficient and HI-normal dwa...

  17. Lateral manipulation of small clusters on the Cu and Ag(1 1 1) surfaces with the single-atom and trimer-apex tips: Reliability study

    International Nuclear Information System (INIS)

    We study the reliability of the lateral manipulation of small Cu clusters (dimer and trimer) on the flat Cu(1 1 1) surface with both the single-atom and trimer-apex tips and that for the Ag/Ag(1 1 1) system, and compare the results between the two systems as well as with the single-atom manipulation on these surfaces. Manipulations are simulated using molecular statics method with semi-empirical potentials. The dependence of the manipulation reliability on the tip height and tip orientation are investigated. Overall, the manipulation reliability increases with decreasing tip height although it depends obviously on the tip orientation. For the Cu/Cu(1 1 1) system, the manipulation of the dimmer and trimer can be successful with both tips. The manipulation reliability can be improved by the trimer-apex tip, and the tip-height range for the successful manipulation is also broader, as compared to the single-atom apex tip. Differently from the single-atom manipulation, the tip orientation has a noticeable influence on the manipulation reliability even for the single-atom tip due to the stronger tip-cluster and surface-adatom interactions in cluster manipulation. For the Ag/Ag(1 1 1) system, successful manipulations only be achieved with the trimer-apex tip, and the manipulation reliability is worse than that of the Cu/Cu(1 1 1) system, indicating the difference in mechanic properties between the two surfaces at the atomic level.

  18. Metals on graphene and carbon nanotube surfaces: From mobile atoms to atomtronics to bulk metals to clusters and catalysts

    KAUST Repository

    Sarkar, Santanu C.

    2014-01-14

    In this Perspective, we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the electronic structure and chemical bonding at the metal-graphene interface. We discuss the relevance of organometallic complexes of graphitic materials to the development of a fundamental understanding of these interactions and their application in atomtronics as atomic interconnects, high mobility organometallic transistor devices, high-frequency electronic devices, organometallic catalysis (hydrogen fuel generation by photocatalytic water splitting, fuel cells, hydrogenation), spintronics, memory devices, and the next generation energy devices. We touch on chemical vapor deposition (CVD) graphene grown on metals, the reactivity of its surface, and its use as a template for asymmetric graphene functionalization chemistry (ultrathin Janus discs). We highlight some of the latest advances in understanding the nature of interactions between metals and graphene surfaces from the standpoint of metal overlayers deposited on graphene and SWNT thin films. Finally, we comment on the major challenges facing the field and the opportunities for technological applications. © 2013 American Chemical Society.

  19. Atomic Diffusion and Mixing in Old Stars V: A deeper look into the Globular Cluster NGC 6752

    CERN Document Server

    Gruyters, Pieter; Korn, Andreas J

    2014-01-01

    Abundance trends in heavier elements with evolutionary phase have been shown to exist in the globular cluster NGC 6752 [Fe/H]=-1.6. These trends are a result of atomic diffusion and additional (non-convective) mixing. Studying such trends can provide us with important constraints on the extent to which diffusion modifies the internal structure and surface abundances of solar-type, metal-poor stars. Taking advantage of a larger data sample, we investigate the reality and the size of these abundance trends and address questions and potential biases associated with the various stellar populations that make up NGC6752. Based on uvby Str\\"omgren photometry, we are able to separate three stellar populations in NGC 6752 along the evolutionary sequence from the base of the red giant branch down to the turnoff point. We find weak systematic abundance trends with evolutionary phase for Ca, Ti, and Fe which are best explained by stellar-structure models including atomic diffusion with efficient additional mixing. We der...

  20. Reactions of silver atoms and clusters in Ag-NaA zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Wasowicz, T.; Michalik, J. (Institute of Nuclear Chemistry and Technology, Warsaw (Poland))

    1991-01-01

    The agglomeration of silver in hydrated and dehydrated Ag-NaA zeolites gamma irradiated at 77 K has been studied by ESR. The agglomeration process is radiation-induced in hydrated samples whereas in dehydrated ones is initiated by thermal autoreduction. In the result different silver clusters are stabilized at room temperature, Ag{sub 3}{sup 2+}center dotcenter dotcenter dotAg{sup +} becomes stabilized in hydrated zeolites and Ag{sub 6}{sup n+} in dehydrated ones. Silver hexamers have been reacted with various molecular adsorbates. The reaction rate depends on molecular size and nucleophilic character of adsorbate. In the presence of water and small alcohols silver hexamers are transformed to the elongated tetramers. (author).

  1. Revision of single atom local density and capture number varying with coverage in uniform depletion approximation and its effect on coalescence and number of stable clusters

    Institute of Scientific and Technical Information of China (English)

    Shao Qing-Yi; Zhang Juan

    2011-01-01

    In vapour deposition,single atoms(adatoms)on the substrate surface are the main source of growth.The change in its density plays a decisive role in the growth of thin films and quantum size islands.In the nucleation and cluster coalescence stages of vapour deposition,the growth of stable clusters occurs on the substrate surface covered by stable clusters.Nucleation occurs in the non-covered part,while the total area covered by stable clusters on the substrate surface will gradually increase.Carefully taking into account the coverage effect,a revised single atom density rate equation is given for the famous and widely used thin-film rate equation theory,but the work of solving the revised equation has not been done.In this paper,we solve the equation and obtain the single-atom density and capture number by using a uniform depletion approximation.We determine that the single atom density is much lower than that evaluated from the single atom density rate equation in the traditional rate equation theory when the stable cluster coverage fraction is large,and it goes down very fast with an increase in the coverage fraction.The revised equation gives a higher value for the 'average' capture number than the present equation. It also increases with increasing coverage.That makes the preparation of single crystalline thin film materials difficult and the size control of quantum size islands complicated.We also discuss the effect of the revision on coalescence and the number of stable clusters in vapour deposition.

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

    Science.gov (United States)

    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

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

    Science.gov (United States)

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

    Science.gov (United States)

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

    2016-07-01

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

  5. FRACTAL PATTERN GROWTH OF METAL ATOM CLUSTERS IN ION IMPLANTED POLYMERS

    Institute of Scientific and Technical Information of China (English)

    ZHANG TONG-HE; WU YU-GUANG; SANG HAI-BO; ZHOU GU

    2001-01-01

    The fractal and multi-fractal patterns of metal atoms are observed in the surface layer and cross section of a metal ion implanted polymer using TEM and SEM for the first time. The surface structure in the metal ion implanted polyethylene terephthalane (PET) is the random fractal. Certain average quantities of the random geometric patterns contain self-similarity. Some growth origins appeared in the fractal pattern which has a dimension of 1.67. The network structure of the fractal patterns is formed in cross section, having a fractal dimension of 1.87. So it can be seen that the fractal pattern is three-dimensional space fractal. We also find the collision cascade fractal in the cross section of implanted nylon, which is similar to the collision cascade pattern in transverse view calculated by the TRIM computer program. Finally, the mechanism for the formation and growth of the fractal patterns during ion implantation is discussed.

  6. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.

    Science.gov (United States)

    Berger, Daniel; Logsdail, Andrew J; Oberhofer, Harald; Farrow, Matthew R; Catlow, C Richard A; Sherwood, Paul; Sokol, Alexey A; Blum, Volker; Reuter, Karsten

    2014-07-14

    We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding quantum and molecular mechanical (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level density functional theory calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).

  7. Ultracold few fermionic atoms in needle-shaped double wells: spin chains and resonating spin clusters from microscopic Hamiltonians emulated via antiferromagnetic Heisenberg and t-J models

    Science.gov (United States)

    Yannouleas, Constantine; Brandt, Benedikt B.; Landman, Uzi

    2016-07-01

    Advances with trapped ultracold atoms intensified interest in simulating complex physical phenomena, including quantum magnetism and transitions from itinerant to non-itinerant behavior. Here we show formation of antiferromagnetic ground states of few ultracold fermionic atoms in single and double well (DW) traps, through microscopic Hamiltonian exact diagonalization for two DW arrangements: (i) two linearly oriented one-dimensional, 1D, wells, and (ii) two coupled parallel wells, forming a trap of two-dimensional, 2D, nature. The spectra and spin-resolved conditional probabilities reveal for both cases, under strong repulsion, atomic spatial localization at extemporaneously created sites, forming quantum molecular magnetic structures with non-itinerant character. These findings usher future theoretical and experimental explorations into the highly correlated behavior of ultracold strongly repelling fermionic atoms in higher dimensions, beyond the fermionization physics that is strictly applicable only in the 1D case. The results for four atoms are well described with finite Heisenberg spin-chain and cluster models. The numerical simulations of three fermionic atoms in symmetric DWs reveal the emergent appearance of coupled resonating 2D Heisenberg clusters, whose emulation requires the use of a t-J-like model, akin to that used in investigations of high T c superconductivity. The highly entangled states discovered in the microscopic and model calculations of controllably detuned, asymmetric, DWs suggest three-cold-atom DW quantum computing qubits.

  8. Implementation and Application of the Relativistic Equation of Motion Coupled-cluster Method for the Excited States of Closed-shell Atomic Systems

    CERN Document Server

    Nandy, D K; Sahoo, B K

    2014-01-01

    We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This theoretical development will be very useful to carry out high precision calculations of varieties of atomic properties in many atomic systems. We employ this method to calculate excitation energies of many low-lying states in a few Ne-like highly charged ions, such as Cr XV, Fe XVII, Co XVIII and Ni XIX ions, and compare them against their corresponding experimental values to demonstrate the accomplishment of the EOMCC implementation. The considered ions are apt to substantiate accurate inclusion of the relativistic effects in the evaluation of the atomic properties and are also interesting for the astrophysical studies. Investigation of the temporal variation of the fine structure constant (\\alpha) from the astrophysical observations is one of the modern research problems...

  9. Displaying of formation of atomic clusters in radioactive lutetium oxide films

    International Nuclear Information System (INIS)

    We earlier reported the results of our investigations of electron spectra of radioactive lutetium oxide films on the magnetic β-spectrometer π√2 with momentum resolution 0.04-0.1 %. The researches were conducted many times during ≅15 years, and a lot of the data has resulted us in the conclusion about possible formation of toroidal structures in these films. It is impossible to consider a radioactive oxide layer, deposited on metallic foil support having the electric potential of its foil support on all its depth because of its high dielectric properties. There is the potential gradient (≅106-107 V/c) on its depth because of constant outflow of electrons from its surface. Our experiments included in itself also giving a potential, accelerating for electrons, to the metallic foil support. In this case we received a capability to watch the segments of auto emission and low energy Auger electrons. The analysis of the threshold relations and behavior (in time) of the M4NN and M5NN Auger electron intensities have resulted us in the conclusion that the greatest contribution to structure formations of these oxide films is introduced by electrons of M4-, M5- and N-sub-shell of ytterbium atoms (being formed as the result of radioactive decay of the lutetium fraction with half-times from 140 to 1200 days). The auto emission electron spectrum testifies to composite scission of M4 and M5 stationary states of the atom. It is possible to offer as the explanation a quantum flat rotator. If the particle orbit un-compresses the solenoid with a magnetic flux Φ, power condition of a rotator Em=h2(m-Φ/Φ0)2/(8πmeR02), where me - electron mass, R0 - an electron orbit radius; m - a magnetic quantum number, a Φ0=h c/e - a quantum of magnetic flux. At a quantum flow Φ=nΦ0 (n - integer) and the power spectrum does not differ from a spectrum without the solenoid. The behavior (in time) of the experimental auto emission electron spectrum responds the supposition that the main

  10. Atomic scale modelling of nanosize Ni sub 3 Al cluster beam deposition on Al, Ni and Ni sub 3 Al (1 1 1) surfaces

    CERN Document Server

    Kharlamov, V S; Hou, M

    2002-01-01

    The slowing down of Ni sub 3 Al clusters on a Al, Ni and Ni sub 3 Al (1 1 1) surfaces is studied by atomic scale modelling. The semi-grand canonical metropolis Monte Carlo is used for the preparation of isolated clusters at thermodynamic equilibrium. The cluster deposition on the surface is studied in detail by classical Molecular Dynamics simulations that include a model to account for electron-phonon coupling. Long- and short-range orders in the cluster are evaluated as functions of temperature in an impact energy range between 0 and 1.5 eV/atom. The interaction between the Ni sub 3 Al cluster and an Al surface is characterised low short range (chemical) disorder. No sizeable epitaxy is found, subsequent to the impact. In contrast, in the case of Ni and Ni sub 3 Al substrates, which are harder materials than aluminium, the chemical disorder is higher and epitaxial accommodation is possible. With these substrates, chemical disorder in the cluster is an increasing function of the impact energy, as well as of ...

  11. Post-irradiation annealing of Ni–Mn–Si-enriched clusters in a neutron-irradiated RPV steel weld using Atom Probe Tomography

    Energy Technology Data Exchange (ETDEWEB)

    Styman, P.D., E-mail: paul.styman@materials.ox.ac.uk [National Nuclear Laboratory, 168 Harwell Business Centre, Didcot, Oxon OX11 0QT (United Kingdom); Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Hyde, J.M. [National Nuclear Laboratory, 168 Harwell Business Centre, Didcot, Oxon OX11 0QT (United Kingdom); Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); School of Materials, University of Manchester, Manchester M13 9PL (United Kingdom); Parfitt, D.; Wilford, K. [Rolls-Royce, PO BOX 2000, Raynesway, Derby DE21 7XX (United Kingdom); Burke, M.G. [School of Materials, University of Manchester, Manchester M13 9PL (United Kingdom); English, C.A. [National Nuclear Laboratory, 168 Harwell Business Centre, Didcot, Oxon OX11 0QT (United Kingdom); Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); School of Materials, University of Manchester, Manchester M13 9PL (United Kingdom); Efsing, P. [Vattenfall Ringhals AB, Väröbacka (Sweden)

    2015-04-15

    Highlights: • Characterisation of high Ni neutron irradiated RPV surveillance samples at high fluence. • Post-irradiation annealing performed to give insight into the formation mechanisms of Ni–Mn–Si precipitates. • Dissolution of Ni–Mn–Si clusters appears to be lead by the removal of Mn. - Abstract: Atom Probe Tomography has been performed on as-irradiated and post-irradiation annealed surveillance weld samples from Ringhals Unit 3. The weld contains low Cu (0.07 at.%) and high Ni (1.5 at.%). A high number density (∼4 × 10{sup 23} m{sup −3}) of Ni–Mn–Si-enriched clusters was observed in the as-irradiated material. The onset of recovery was observed during the annealing for 30 min at 450 °C. Much more significant dissolution of clusters occurred during the 10 min 500 °C anneal, resulting in a reduction in mean cluster size and a halving of their volume fraction. Detailed analyses of the changes in microstructure demonstrate that the dissolution process is driven by migration of Mn atoms from the clusters. This may indicate a strong correlation between Mn and point defects. Dissolution of the clusters is shown to correlate with recovery of mechanical properties in this material.

  12. Coordination-resolved local bond strain and 3p energy entrapment of K atomic clusters and K(1 1 0) skin

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Ting; Bo, Maolin; Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Chen, Hefeng [United Superconductive Institution, Shanghai Jiaotong University, Shanghai 200240 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q., E-mail: ecqsun@ntu.edu.sg [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore)

    2015-09-15

    Graphical abstract: - Highlights: • Coordination environment resolves electron binding-energy shift of K{sub 44}, K{sub 46}, K{sub 55} clusters. • Predict the effective coordination number of K nanoclusters when we get the atomic number N. • Atomic under coordination shortens the local bonds and entrapment. • XPS derives core level of an isolated atom and its bulk shift. - Abstract: We have examined the atomic coordination effect on the local bond strain and the 3p core-level shift of K(1 1 0) skin and nanoclusters using a combination of the bond order–length–strength correlation notion, tight-binding approach, density functional theory calculations, and photoelectron spectroscopy measurements. It turns out that: (i) the 3p core-level shifts from 15.595 ± 0.003 eV for an isolated K atom by 2.758 eV to the bulk value of 18.353 eV; (ii) the effective atomic coordination number reduces from the bulk value of 12 to 3.93 for the first layer and to 5.81 for the second layer of K(1 1 0) skin associated with the local lattice strain of 12.76%, a binding energy density 72.67%, and atomic cohesive energy −62.46% for the skin; and (iii) K cluster size reduction lowers the effective atomic coordination number and enhances further the skin electronic attribution. Results have revealed that the 3p core-level shifts of K(1 1 0) and nanoclusters originate from perturbation of the Hamiltonian by under-coordination induced charge densification and quantum entrapment.

  13. Coordination-resolved local bond strain and 3p energy entrapment of K atomic clusters and K(1 1 0) skin

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • Coordination environment resolves electron binding-energy shift of K44, K46, K55 clusters. • Predict the effective coordination number of K nanoclusters when we get the atomic number N. • Atomic under coordination shortens the local bonds and entrapment. • XPS derives core level of an isolated atom and its bulk shift. - Abstract: We have examined the atomic coordination effect on the local bond strain and the 3p core-level shift of K(1 1 0) skin and nanoclusters using a combination of the bond order–length–strength correlation notion, tight-binding approach, density functional theory calculations, and photoelectron spectroscopy measurements. It turns out that: (i) the 3p core-level shifts from 15.595 ± 0.003 eV for an isolated K atom by 2.758 eV to the bulk value of 18.353 eV; (ii) the effective atomic coordination number reduces from the bulk value of 12 to 3.93 for the first layer and to 5.81 for the second layer of K(1 1 0) skin associated with the local lattice strain of 12.76%, a binding energy density 72.67%, and atomic cohesive energy −62.46% for the skin; and (iii) K cluster size reduction lowers the effective atomic coordination number and enhances further the skin electronic attribution. Results have revealed that the 3p core-level shifts of K(1 1 0) and nanoclusters originate from perturbation of the Hamiltonian by under-coordination induced charge densification and quantum entrapment

  14. Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations.

    Science.gov (United States)

    Ren, Xiao-Yan; Niu, Chun-Yao; Chen, Wei-Guang; Tang, Ming-Sheng; Cho, Jun-Hyung

    2016-07-21

    Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy. Here, the energetics and kinetic properties of a single Cu atom and previously reported Cu magic clusters on the Si(111)-(7 × 7) surface are re-examined by the state-of-the-art first-principles calculations based on density functional theory. First of all, the diffusion path and high diffusion rate of a Cu atom on the Si(111)-(7 × 7) surface are identified by mapping out the total potential energy surface of the Cu atom as a function of its positions on the surface, supporting previous experimental hypothesis that the apparent triangular light spots observed by scanning tunneling microscopy (STM) are resulted from a single Cu atom frequently hopping among adjacent adsorption sites. Furthermore, our findings confirm that in the low coverage of 0.15 monolayer (ML) the previously proposed hexagonal ring-like Cu6 cluster configuration assigned to the STM pattern is considerably unstable. Importantly, the most stable Cu6/Si(111) complex also possesses a distinct simulated STM pattern with the experimentally observed ones. Instead, an energetically preferred solid-centered Cu7 structure exhibits a reasonable agreement between the simulated STM patterns and the experimental images. Therefore, the present findings convincingly rule out the tentative six-atom model and provide new insights into the understanding of the well-defined Cu nanocluster arrays on the Si(111)-(7 × 7) surface. PMID:27341196

  15. Migration of Single Iridium Atoms and Tri-iridium Clusters on MgO Surfaces. Aberration-Corrected STEM Imaging and ab-initio Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Han, Chang W. [Purdue Univ., West Lafayette, IN (United States); Iddir, Hakim [Argonne National Lab. (ANL), Argonne, IL (United States); Uzun, Alper [Koc Univ., Instanbul (Turkey); Curtiss, Larry A. [Argonne National Lab. (ANL), Argonne, IL (United States); Browning, Nigel D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Gates, Bruce C. [Univ. of California, Davis, CA (United States); Ortalan, Volkan [Purdue Univ., West Lafayette, IN (United States)

    2015-11-06

    To address the challenge of fast, direct atomic-scale visualization of the diffusion of atoms and clusters on surfaces, we used aberration-corrected scanning transmission electron microscopy (STEM) with high scan speeds (as little as ~0.1 s per frame) to visualize the diffusion of (1) a heavy atom (Ir) on the surface of a support consisting of light atoms, MgO(100), and (2) an Ir3 cluster on MgO(110). Sequential Z-contrast images elucidate the diffusion mechanisms, including the hopping of Ir1 and the rotational migration of Ir3 as two Ir atoms remain anchored to the surface. Density functional theory (DFT) calculations provided estimates of the diffusion energy barriers and binding energies of the iridium species to the surfaces. The results show how the combination of fast-scan STEM and DFT calculations allow real-time visualization and fundamental understanding of surface diffusion phenomena pertaining to supported catalysts and other materials.

  16. Atomic Diffusion in Cu/Si (111) and Cu/SiO2/Si (111) Systems by Neutral Cluster Beam Deposition

    Institute of Scientific and Technical Information of China (English)

    CAO Bo; LI Gong-Ping; CHEN Xi-Meng; CHO Seong-Jin; KIM Hee

    2008-01-01

    @@ The Cu films are deposited on two kinds of p-type Si (111) substrates by ionized cluster beam (ICB) technique.The interface reaction and atomic diffusion of Cu/Si (111) and Cu/SiO2/Si (111) systems are studied at different annealing temperatures by x-ray diffraction (XRD) and Rutherford backscattering spectrometry (RBS). Some significant results are obtained: For the Cu/Si (111) samples prepared by neutral clusters, the interdiffusion of Cu and Si atoms occurs when annealed at 230℃. The diffusion coefficients of the samples annealed at 230℃and 500℃ are 8.5 × 10-15 cm2.s-1 and 3.0 × 10-14 cm2.s-1, respectively. The formation of the copper-silicide phase is observed by XRD, and its intensity becomes stronger with the increase of annealing temperature. For the Cu/SiO2/Si (111) samples prepared by neutral clusters, the interdiffusion of Cu and Si atoms occurs and copper silicides are formed when annealed at 450℃. The diffusion coefficients of Cu in Si are calculated to be 6.0 × 10-16 cm2.s-1 at 450℃, due to the fact that the existence of the SiO2 layer suppresses the interdiffusion of Cu and Si.

  17. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    International Nuclear Information System (INIS)

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster. (paper)

  18. Structures of Mn clusters

    Indian Academy of Sciences (India)

    Tina M Briere; Marcel H F Sluiter; Vijay Kumar; Yoshiyuki Kawazoe

    2003-01-01

    The geometries of several Mn clusters in the size range Mn13–Mn23 are studied via the generalized gradient approximation to density functional theory. For the 13- and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured. The clusters show ferrimagnetic spin configurations.

  19. ''Hidden'' world of virtually excited clusters in atomic nuclei and its possible observation in quasielastic knockout of clusters by 1 GeV protons

    International Nuclear Information System (INIS)

    A new kind of cluster quasieleastic knockout experiment is proposed based on the generalized distorted wave impulse approximation calculation which uses Glauber-Sitenko multiple scattering theory and takes into account deexcitation of virtual excited clusters in the nucleus. Elements of general formalism are presented, including the discussion of the difference between ''fast'' and ''slow'' cluster processes. The reaction 12C(p,pα)8Be is considered in detail. It shows a strong dependence of the ''effective momentum distribution'' of knocked-out cluster on both the scattering angle of fast proton and orientation angles of recoil momentum q with respect to the direction of the incident beam and to the scattering plane of a fast proton (i.e., Θq and cphiq anisotropies). Experiments of this kind are desirable also for electron-induced cluster knockout. Finally, the possibility of observing Θq and cphiq anisotropies in 2H(e,e'p)N* and 1H(e,e'π+)n reactions at a few GeV energies due to the quark deexcitation effects is discussed

  20. Chemical inhomogeneity in In{sub x}Ga{sub 1-x}N and ZnO. A HRTEM study on atomic scale clustering

    Energy Technology Data Exchange (ETDEWEB)

    Bartel, T.P.

    2008-10-08

    Nanostructuration as well as the nucleation and growth of nanoparticles pervades the development of modern materials and devices. Quantitative high resolution transmission electron microscopy (HRTEM) is currently being developed for a structural and chemical analysis at an atomic scale. It is used in this thesis to study the chemical inhomogeneity and clustering in In{sub x}Ga{sub 1-x}N, InN and ZnO. A methodology for reliable quantitative HRTEM is rst de ned: it necessitates a damage free sample, the avoidance of electron beam damage and the control of microscope instabilities. With these conditions satis ed, the reliability of quantitative HRTEM is demonstrated by an accurate measurement of lattice relaxation in a thin TEM sample. Clustering in an alloy can then be distinguished from a random distribution of atoms. In In{sub x}Ga{sub 1-x}N for instance, clustering is detected for concentrations x>0.1. The sensitivity is insufficient to determine whether clustering is present for lower concentrations. HRTEM allows to identify the amplitude and the spatial distribution of the decomposition which is attributed to a spinodal decomposition. In InN, nanometer scale metallic indium inclusions are detected. With decreasing size of the metallic clusters, the photoluminescence of the sample shifts towards the infrared. This indicates that the inclusions may be responsible for the infrared activity of InN. Finally, ZnO grown homoepitaxially on zinc-face and oxygen-face substrates is studied. The O-face epilayer is strained whereas the Zn-face epilayer is almost strain free and has a higher crystalline quality. Quantitative analysis of exit wave phases is in good agreement with simulations, but the signal to noise ratio needs to be improved for the detection of single point defects. (orig.)

  1. Structure and property of metal melt Ⅱ—Evolution of atomic clusters in the not high temperature range above liquidus

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Based on the theory of micro-inhomogeneity of liquid metal,a calculation model is established for the quantitative description of the structural information of metal melts.Only by thermophysical property parameters and basic structural parameters of solid metal,can this model produce the main information of melt structure,including the relative concentration of active atoms,size of atomic clusters and number of short-range order atoms.Based on this model,the main structural information of Al and Ni melts in the not high range above the liquidus is calculated,with results in good agreement with experimental values.Besides,analyzed is the influence of superheating temperature and atomic number on the melt structural information of the first (IA) and second main group (IIA) elements.With temperature increasing,melt structural information regularly changes for both IA and IIA elements.With the atomic number increasing,melt structural information of IA elements changes regularly,for the crystal structures of the IA elements are all of bcc lattice type.However,no notable regular change of melt structural information for IIA elements has been found,mainly because the lattice type of IIA elements is of hcp-fcc-bcc transition.The present work presents an effective way for better understanding metal melt structure and for forecasting the change of the physical property of metal melts.

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

    Science.gov (United States)

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

    2012-02-21

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

  3. An ab initio cluster study of atomic oxygen chemisorption on Ga-rich GaAs(100) (2x1) and beta(4x2) surfaces

    OpenAIRE

    Mayo, Michael L.; Ray, Asok K.

    2003-01-01

    Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials for gallium and arsenic have been used to investigate the chemisorption of atomic oxygen on the Ga-rich GaAs (100) (2 x 1) and beta(4 x 2) surfaces. Finite sized hydrogen saturated clusters with the experimental zinc-blende lattice constant of 5.654 angstroms and the energy optimized surface Ga dimer bond length of 2.758 angstroms have been used to m...

  4. An {\\it ab initio} relativistic coupled-cluster theory of dipole and quadrupole polarizabilities: Applications to a few alkali atoms and alkaline earth ions

    CERN Document Server

    Sahoo, B K

    2006-01-01

    We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and quadrupole polarizabilities in some alkali atoms and alkaline earth-metal ions. This may be a good test of the present theory for different rank and parity interaction operators. This shows a wide range of applications including precise calculations of both parity and CP violating amplitudes due to rank zero and rank one weak interaction Hamiltonians. We also give contributions from correlation effects and discuss them in terms of lower order many-body perturbation theory.

  5. Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.

    Science.gov (United States)

    Zhang, Changzhe; Bu, Yuxiang

    2016-09-14

    Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei. To examine the effects of diffuse functions on the nature of the cavity-shaped excess electrons in water cluster surroundings, both the HOMO and LUMO distributions, vertical detachment energies (VDEs) and visible absorption spectra of two selected (H2O)24(-) isomers are investigated in the present work. Two main types of diffuse functions are considered in calculations including the Pople-style atom-centered diffuse functions and the ghost-atom-based floating diffuse functions. It is found that augmentation of atom-centered diffuse functions contributes to a better description of the HOMO (corresponding to the VDE convergence), in agreement with previous studies, but also leads to unreasonable diffuse characters of the LUMO with significant red-shifts in the visible spectra, which is against the conventional point of view that the more the diffuse functions, the better the results. The issue of designing extra floating functions for excess electrons has also been systematically discussed, which indicates that the floating diffuse functions are necessary not only for reducing the computational cost but also for improving both the HOMO and LUMO accuracy. Thus, the basis sets with a combination of partial atom-centered diffuse functions and floating diffuse functions are recommended for a reliable description of the weakly bound electrons. This work presents an efficient way for characterizing the electronic properties of weakly bound electrons accurately by balancing the addition of atom-centered diffuse functions and floating diffuse functions and also by balancing the computational cost and accuracy of the calculated results, and thus is very useful in the relevant calculations of various solvated electron systems and weakly bound anionic systems. PMID:27522987

  6. Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions.

    Science.gov (United States)

    Zhang, Changzhe; Bu, Yuxiang

    2016-09-14

    Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei. To examine the effects of diffuse functions on the nature of the cavity-shaped excess electrons in water cluster surroundings, both the HOMO and LUMO distributions, vertical detachment energies (VDEs) and visible absorption spectra of two selected (H2O)24(-) isomers are investigated in the present work. Two main types of diffuse functions are considered in calculations including the Pople-style atom-centered diffuse functions and the ghost-atom-based floating diffuse functions. It is found that augmentation of atom-centered diffuse functions contributes to a better description of the HOMO (corresponding to the VDE convergence), in agreement with previous studies, but also leads to unreasonable diffuse characters of the LUMO with significant red-shifts in the visible spectra, which is against the conventional point of view that the more the diffuse functions, the better the results. The issue of designing extra floating functions for excess electrons has also been systematically discussed, which indicates that the floating diffuse functions are necessary not only for reducing the computational cost but also for improving both the HOMO and LUMO accuracy. Thus, the basis sets with a combination of partial atom-centered diffuse functions and floating diffuse functions are recommended for a reliable description of the weakly bound electrons. This work presents an efficient way for characterizing the electronic properties of weakly bound electrons accurately by balancing the addition of atom-centered diffuse functions and floating diffuse functions and also by balancing the computational cost and accuracy of the calculated results, and thus is very useful in the relevant calculations of various solvated electron systems and weakly bound anionic systems.

  7. Three-Dimensional Structural Analysis of MgO-Supported Osmium Clusters by Electron Microscopy with Single-Atom Sensitivity

    Energy Technology Data Exchange (ETDEWEB)

    Aydin, C.; Kulkarni, Apoorva; Chi, Miaofang; Browning, Nigel D.; Gates, Bruce C.

    2013-05-10

    Size, shape, nuclearity: Aberration-corrected scanning transmission electron microscopy was used to determine the 3D structures of MgO-supported Os3, Os4, Os5, and Os10 clusters, which have structures nearly matching those of osmium carbonyl compounds with known crystal structures. The samples are among the best-defined supported catalysts.

  8. Global minima of Al_N, Au_N and Pt_N, N=2-80, clusters described by Voter-Chen version of embedded-atom potentials

    CERN Document Server

    Sebetci, A; Sebetci, Ali; Guvenc, Ziya B.

    2004-01-01

    Using the basin-hopping Monte Carlo minimization approach we report the global minima for aluminium, gold and platinum metal clusters modelled by the Voter-Chen version of the embedded-atom model potential containing up to 80 atoms. The virtue of the Voter-Chen potentials is that they are derived by fitting to experimental data of both diatomic molecules and bulk metals simultaneously. Therefore, it may be more appropriate for a wide range of the size of the clusters. This is important since almost all properties of the small clusters are size dependent. The results show that the global minima of the Al, Au and Pt clusters have structures based on either octahedral, decahedral, icosahedral or a mixture of decahedral and icosahedral packing. The 54-atom icosahedron without a central atom is found to be more stable than the 55-atom complete icosahedron for all of the elements considered in this work. The most of the Al global minima are identified as some fcc structures and many of the Au global minima are foun...

  9. Structure-reactivity relation, optical properties and real-time study of ultrafast processes in atomic clusters

    OpenAIRE

    MITRIC, Roland

    2003-01-01

    Die Untersuchungen der nichtskalierbaren Eigenschaften von Clustern in dem Größenregime, in dem jedes Atom zählt, zeigten, daß hier neuartige Phänomene und Funktionalität entstehen können. Dadurch motiviert wurden in dieser Arbeit: i) strukturelle und elektronische Eigenschaften sowie die Reaktivität von Metall Clustern, ii) stationäre optische Eigenschaften und iii) zeitabhängige Eigenschaften und optimale Kontrolle von ultraschnellen Prozessen in Edelmetallcluster und in nonstoichiome...

  10. Cluster fusion algorithm: application to Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2008-01-01

    paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence......We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...

  11. Cluster fusion algorithm: application to Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2006-01-01

    paths up to the cluster size of 150 atoms. We demonstrate that in this way all known global minima structures of the Lennard-Jones clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence......We present a new general theoretical framework for modelling the cluster structure and apply it to description of the Lennard-Jones clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing...... for the clusters of noble gas atoms and compare it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the Lennard-Jones clusters based on the icosahedral symmetry...

  12. β Zr–Nb–Ti–Mo–Sn alloys with low Young's modulus and low magnetic susceptibility optimized via a cluster-plus-glue-atom model

    International Nuclear Information System (INIS)

    The multi-element Zr-based bio-alloys are optimized for reaching lower Young's modulus and magnetic susceptibility by introducing the cluster-plus-glue-atom model to realize the composition design. A general cluster formulas of [(Mo,Sn)–(Zr,Ti)14]Nbx (x=1, 3) was obtained from the model and alloy rods with a diameter of 3 mm were prepared by copper-mold suction-casting processing. The β structural stabilities of the designed alloys were studied by the valence electron concentration (VEC). Among the β-Zr alloys, the [(Mo0.5Sn0.5)–Zr14]Nb1 (Zr87.5Nb6.25Mo3.13Sn3.13 at%) and [(Mo0.5Sn0.5)–(Zr13Ti)]Nb1 (Zr81.25Nb6.25Ti6.25Mo3.13Sn3.13 at%) alloys, corresponding to the lower β stability limit, display lower Young's moduli (77–79 GPa), lowest magnetic susceptibilities (2.12×10−6–2.13×10−6 cm3 g−1), as well as higher Vickers hardness (288–311 HV)

  13. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    Science.gov (United States)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  14. Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe{sub 70}Cr{sub 20}Ni{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Souidi, A., E-mail: aek_souidi@yahoo.fr [Université Dr. Tahar Moulay de Saida, Faculté des Sciences, Département de physique, En-nasr BP138, Saida 20000 (Algeria); Hou, M. [Université Libre de Bruxelles, Faculté des Sciences, CP 223, Bd du Triomphe, B-1050 Bruxelles (Belgium); Becquart, C.S. [Unité Matériaux et Transformations (UMET), UMR 8207 Université Lille-1, F-59655 Villeneuve d’Ascq Cédex (France); Domain, C. [EDF-R& D Département MMC, Les renardières, F-77818 Moret sur Loing Cédex (France); De Backer, A. [CCFE, Culham Centre for Fusion Energy, Abingdon (United Kingdom)

    2015-06-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe{sub 70}Cr{sub 20}Ni{sub 10} alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy–interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10–100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas–Fermi potential and the so-called “Universal” potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10{sup −7} dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe{sub 70}Cr{sub 20}Ni{sub 10.} The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent.

  15. CMOS-compatible dense arrays of Ge quantum dots on the Si(001 surface: hut cluster nucleation, atomic structure and array life cycle during UHV MBE growth

    Directory of Open Access Journals (Sweden)

    Arapkina Larisa

    2011-01-01

    Full Text Available Abstract We report a direct observation of Ge hut nucleation on Si(001 during UHV molecular beam epitaxy at 360°C. Nuclei of pyramids and wedges were observed on the wetting layer (WL (M × N patches starting from the coverage of 5.1 Å and found to have different structures. Atomic models of nuclei of both hut species have been built as well as models of the growing clusters. The growth of huts of each species has been demonstrated to follow generic scenarios. The formation of the second atomic layer of a wedge results in rearrangement of its first layer. Its ridge structure does not repeat the nucleus. A pyramid grows without phase transitions. A structure of its vertex copies the nucleus. Transitions between hut species turned out to be impossible. The wedges contain point defects in the upper corners of the triangular faces and have preferential growth directions along the ridges. The derived structure of the {105} facet follows the paired dimer model. Further growth of hut arrays results in domination of wedges, and the density of pyramids exponentially drops. The second generation of huts arises at coverages >10 Å; new huts occupy the whole WL at coverages ~14 Å. Nanocrystalline Ge 2D layer begins forming at coverages >14 Å.

  16. Atomic scale observation of phase separation and formation of silicon clusters in Hf higk-{kappa} silicates

    Energy Technology Data Exchange (ETDEWEB)

    Talbot, E.; Roussel, M.; Genevois, C.; Pareige, P. [Groupe de Physique des Materiaux (GPM), Universite et INSA de Rouen, UMR CNRS 6634, Av. de l' Universite, BP 12, 76801 Saint Etienne du Rouvray (France); Khomenkova, L.; Portier, X.; Gourbilleau, F. [Centre de Recherche sur les Ions, les Materiaux et la Photonique (CIMAP), CEA/CNRS/ENSICAEN/UCBN, 6 Bd. Marechal Juin, 14050 Caen Cedex 4 (France)

    2012-05-15

    Hafnium silicate films were fabricated by RF reactive magnetron sputtering technique. Fine microstructural analyses of the films were performed by means of high-resolution transmission electron microscopy and atom probe tomography. A thermal treatment of as-grown homogeneous films leads to a phase separation process. The formation of SiO{sub 2} and HfO{sub 2} phases as well as pure Si one was revealed. This latter was found to be amorphous Si nanoclusters, distributed uniformly in the film volume. Their mean diameter and density were estimated to be about 2.8 nm and (2.9 {+-} 0.4) x 10{sup 17} Si-ncs/cm{sup 3}, respectively. The mechanism of the decomposition process was proposed. The obtained results pave the way for future microelectronic and photonic applications of Hf-based high-{kappa} dielectrics with embedded Si nanoclusters.

  17. Atomic scale observation of phase separation and formation of silicon clusters in Hf higk-κ silicates

    Science.gov (United States)

    Talbot, E.; Roussel, M.; Genevois, C.; Pareige, P.; Khomenkova, L.; Portier, X.; Gourbilleau, F.

    2012-05-01

    Hafnium silicate films were fabricated by RF reactive magnetron sputtering technique. Fine microstructural analyses of the films were performed by means of high-resolution transmission electron microscopy and atom probe tomography. A thermal treatment of as-grown homogeneous films leads to a phase separation process. The formation of SiO2 and HfO2 phases as well as pure Si one was revealed. This latter was found to be amorphous Si nanoclusters, distributed uniformly in the film volume. Their mean diameter and density were estimated to be about 2.8 nm and (2.9 ± 0.4) × 1017 Si-ncs/cm3, respectively. The mechanism of the decomposition process was proposed. The obtained results pave the way for future microelectronic and photonic applications of Hf-based high-κ dielectrics with embedded Si nanoclusters.

  18. Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2](+) (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer and Hydrogen-Atom Transfer.

    Science.gov (United States)

    Li, Jilai; Zhou, Shaodong; Zhang, Jun; Schlangen, Maria; Weiske, Thomas; Usharani, Dandamudi; Shaik, Sason; Schwarz, Helmut

    2016-06-29

    The reactivity of the homo- and heteronuclear oxide clusters [XYO2](+) (X, Y = Al, Si, Mg) toward methane was studied using Fourier transform ion cyclotron resonance mass spectrometry, in conjunction with high-level quantum mechanical calculations. The most reactive cluster by both experiment and theory is [Al2O2](•+). In its favorable pathway, this cluster abstracts a hydrogen atom by means of proton-coupled electron transfer (PCET) instead of following the conventional hydrogen-atom transfer (HAT) route. This mechanistic choice originates in the strong Lewis acidity of the aluminum site of [Al2O2](•+), which cleaves the C-H bond heterolytically to form an Al-CH3 entity, while the proton is transferred to the bridging oxygen atom of the cluster ion. In addition, a comparison of the reactivity of heteronuclear and homonuclear oxide clusters [XYO2](+) (X, Y = Al, Si, Mg) reveals a striking doping effect by aluminum. Thus, the vacant s-p hybrid orbital on Al acts as an acceptor of the electron pair from methyl anion (CH3(-)) and is therefore eminently important for bringing about thermal methane activation by PCET. For the Al-doped cluster ions, the spin density at an oxygen atom, which is crucial for the HAT mechanism, acts here as a spectator during the course of the PCET mediated C-H bond cleavage. A diagnostic plot of the deformation energy vis-à-vis the barrier shows the different HAT/PCET reactivity map for the entire series. This is a strong connection to the recently discussed mechanism of oxidative coupling of methane on magnesium oxide surfaces proceeding through Grignard-type intermediates.

  19. Change in magnetic and structural properties of FeRh thin films by gold cluster ion beam irradiation with the energy of 1.67 MeV/atom

    Science.gov (United States)

    Koide, T.; Saitoh, Y.; Sakamaki, M.; Amemiya, K.; Iwase, A.; Matsui, T.

    2014-05-01

    The effect of energetic cluster ion beam irradiation on magnetic and structural properties of FeRh thin films have been investigated. The cluster ions used in the present studies consist of a few gold atoms with the energy of 1.67 MeV/gold atom. Saturation magnetization of the sample irradiated with Au3 cluster ion beam (280 emu/cc) is larger than that for the irradiated sample with Au1 ion beam (240 emu/cc) for the same irradiation ion fluence. These results can also be confirmed by the X-ray magnetic circular dichroism (XMCD) measurement; the XMCD signal for Au3 cluster ion irradiation is larger than that for Au1 ion irradiation. Since the ion beam irradiation induced magnetization of FeRh is significantly correlated with the amount of the lattice defects in the samples, cluster ion beam irradiation can be considered to effectively introduce the lattice defects in B2-type FeRh rather than the single ion beam. Consequently, cluster ion irradiation is better than single ion irradiation for the viewpoint of saturation magnetization, even if the same irradiation energy is deposited in the samples.

  20. Change in magnetic and structural properties of FeRh thin films by gold cluster ion beam irradiation with the energy of 1.67 MeV/atom

    Energy Technology Data Exchange (ETDEWEB)

    Koide, T.; Iwase, A. [Department of Materials Science, Osaka Prefecture University, Sakai, Osaka 599-8531 (Japan); Saitoh, Y. [Japan Atomic Energy Agency, Takasaki, Gunma 370-1292 (Japan); Sakamaki, M.; Amemiya, K. [High Energy Accelerator Research Organization, Tsukuba, Ibaraki 305-0801 (Japan); Matsui, T., E-mail: t-matsui@21c.osakafu-u.ac.jp [Research Organization for the 21st Century, Osaka Prefecture University Sakai, Osaka 599-8531 (Japan)

    2014-05-07

    The effect of energetic cluster ion beam irradiation on magnetic and structural properties of FeRh thin films have been investigated. The cluster ions used in the present studies consist of a few gold atoms with the energy of 1.67 MeV/gold atom. Saturation magnetization of the sample irradiated with Au3 cluster ion beam (280 emu/cc) is larger than that for the irradiated sample with Au1 ion beam (240 emu/cc) for the same irradiation ion fluence. These results can also be confirmed by the X-ray magnetic circular dichroism (XMCD) measurement; the XMCD signal for Au3 cluster ion irradiation is larger than that for Au1 ion irradiation. Since the ion beam irradiation induced magnetization of FeRh is significantly correlated with the amount of the lattice defects in the samples, cluster ion beam irradiation can be considered to effectively introduce the lattice defects in B2-type FeRh rather than the single ion beam. Consequently, cluster ion irradiation is better than single ion irradiation for the viewpoint of saturation magnetization, even if the same irradiation energy is deposited in the samples.

  1. 体心立方固溶体合金中的“团簇+连接原子”结构模型%Cluster-plus-glue-atom model in bcc solid solution alloys

    Institute of Scientific and Technical Information of China (English)

    郝传璞; 王清; 马仁涛; 王英敏; 羌建兵; 董闯

    2011-01-01

    In the present work we propose the cluster-plus-glue-atom model for bcc solid solutions by establishing periodic packing geometries of CN14 basic clusters in bcc lattice to reflect the idealized chemical short-range order near solute atoms.The model is expressed by cluster formula (glue)x,where the cluster center is occupied by a solute having the largest negative enthalpy,mixed with the solvent,and other solute atoms serves as glues or substitute for the solvents in cluster shell.The 1∶1 cluster model [cluster](glue atom)1 is specially emphasized that guarantees to a maximum extent the glue-cluster nearest neighbors and hence forms a most efficient configuration.This 1∶1 model is conducible to the design of a low-V hydrogen-storage [Ti7Cr8]V1 alloy and a [Mo1(Ti,Zr)14]Nb1 alloy with low Young's modulus combined with high strength.%为体现固溶体合金中的溶质原子产生的化学短程序,文章提出了配位数为14的团簇在体心立方(bcc)点阵中的堆垛模式,并建立了基于bcc结构的"团簇+连接原子"结构模型,用团簇成分式[团簇](连接原子)x表述.此模型中,与基体组元具有相对大的负混合焓的溶质原子占据团簇心部,其他原子作为连接或者替代团簇壳层基体原子.1:1结构模型[团簇](连接原子)1由于最大程度地保证了团簇与连接原子的近邻,构成了连接原子最有效的合金化方式.在两个实用bcc固溶体合金体系中,1:1模型指导设计了低V含量的储氢合金[Ti7Cr8]V1和低弹性模量高强度的[Mo(Ti,Zr)14]Nb1合金.

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

    Science.gov (United States)

    Smith, Jordan Cesar

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

  3. Cool Cluster Correctly Correlated

    Energy Technology Data Exchange (ETDEWEB)

    Sergey Aleksandrovich Varganov

    2005-12-17

    Atomic clusters are unique objects, which occupy an intermediate position between atoms and condensed matter systems. For a long time it was thought that physical and chemical properties of atomic dusters monotonically change with increasing size of the cluster from a single atom to a condensed matter system. However, recently it has become clear that many properties of atomic clusters can change drastically with the size of the clusters. Because physical and chemical properties of clusters can be adjusted simply by changing the cluster's size, different applications of atomic clusters were proposed. One example is the catalytic activity of clusters of specific sizes in different chemical reactions. Another example is a potential application of atomic clusters in microelectronics, where their band gaps can be adjusted by simply changing cluster sizes. In recent years significant advances in experimental techniques allow one to synthesize and study atomic clusters of specified sizes. However, the interpretation of the results is often difficult. The theoretical methods are frequently used to help in interpretation of complex experimental data. Most of the theoretical approaches have been based on empirical or semiempirical methods. These methods allow one to study large and small dusters using the same approximations. However, since empirical and semiempirical methods rely on simple models with many parameters, it is often difficult to estimate the quantitative and even qualitative accuracy of the results. On the other hand, because of significant advances in quantum chemical methods and computer capabilities, it is now possible to do high quality ab-initio calculations not only on systems of few atoms but on clusters of practical interest as well. In addition to accurate results for specific clusters, such methods can be used for benchmarking of different empirical and semiempirical approaches. The atomic clusters studied in this work contain from a few atoms

  4. Characterization of adsorption of small molecules over atomic clusters through collisions with helium beam%氦原子碰撞诱导解离表征原子团簇上小分子的吸附

    Institute of Scientific and Technical Information of China (English)

    吴晓楠; 徐波; 马嘉璧; 何圣贵

    2011-01-01

    研究原子团簇上小分子的吸附和反应对认识一些复杂化学过程的微观机理非常重要,为了表征小分子如何吸附在原子团簇上,我们研制了一套氦原子碰撞诱导解离串级飞行时间质谱装置.该装置配有激光溅射团簇源,团簇在快速流动管里与一氧化碳、水等小分子发生反应,产物团簇通过第一级飞行时间质谱“选质”后与一束氦气(He)发生碰撞,使用第二级飞行时间质谱检测碰撞碎片的分布.结果表明:一些过渡金属氧化物团簇上小分子的弱吸附、强吸附以及氧化性吸附能够通过该实验装置进行表征.%Study of adsorption and reaction of small molecules over atomic clusters are very important to understand molecular level mechanisms of complex chemical processes. To characterize how small molecules may be absorbed over atomic clusters, a time-of-flight (TOF)/TOF tandem mass spectrometer (MS) employing collision-induced dissociation (CID) with helium atoms has been built. This apparatus is equipped with a laser ablation cluster source. The generated clusters react in a fast flow tube with small molecules such as carbon monoxide, water and so on. The product clusters are mass-selected by the primary TOF-MS and collided with a crossed helium beam. The secondary TOF-MS is used to detector the fragment ion distribution upon the collision. The results indicate that the apparatus can be used to characterize weak adsorption, strong adsorption, and oxidative adsorption over some transition metal oxide clusters.

  5. Extending DFT-based genetic algorithms by atom-to-place re-assignment via perturbation theory: A systematic and unbiased approach to structures of mixed-metallic clusters

    International Nuclear Information System (INIS)

    Energy surfaces of metal clusters usually show a large variety of local minima. For homo-metallic species the energetically lowest can be found reliably with genetic algorithms, in combination with density functional theory without system-specific parameters. For mixed-metallic clusters this is much more difficult, as for a given arrangement of nuclei one has to find additionally the best of many possibilities of assigning different metal types to the individual positions. In the framework of electronic structure methods this second issue is treatable at comparably low cost at least for elements with similar atomic number by means of first-order perturbation theory, as shown previously [F. Weigend, C. Schrodt, and R. Ahlrichs, J. Chem. Phys. 121, 10380 (2004)]. In the present contribution the extension of a genetic algorithm with the re-assignment of atom types to atom sites is proposed and tested for the search of the global minima of PtHf12 and [LaPb7Bi7]4−. For both cases the (putative) global minimum is reliably found with the extended technique, which is not the case for the “pure” genetic algorithm

  6. Deposition of Small Clusters on Surface: a Molecular Dynamics Simulation

    Institute of Scientific and Technical Information of China (English)

    DUAN Xiang-Mei; GONG Xin-Gao

    2000-01-01

    By using the molecular dynamics simulation, we have studied the dynamic behaviors of small energetic clusters deposited on the surface. We find that, at incident energy as low as 1.0eV/atom, the structure of the cluster is destroyed and cluster atoms form an epitaxial layer above the surface. At high energy incidence, the site exchange between cluster atom and surface atom is observed. The effects of the cluster size and orientation are discussed.

  7. Atomic and electronic structures of neutral and charged Pbn clusters (n=2-15): Theoretical investigation based on density functional theory

    Science.gov (United States)

    Rajesh, Chinagandham; Majumder, Chiranjib

    2007-06-01

    The geometric and electronic structures of the Pbn+ clusters (n=2-15) have been investigated and compared with neutral clusters. The search for several low-lying isomers was carried out under the framework of the density functional theory formalism using the generalized gradient approximation for the exchange correlation energy. The wave functions were expanded using a plane wave basis set and the electron-ion interactions have been described by the projector augmented wave method. The ground state geometries of the singly positively charged Pbn+ clusters showed compact growth pattern as those observed for neutrals with small local distortions. Based on the total energy of the lowest energy isomers, a systematic analysis was carried out to obtain the physicochemical properties, viz., binding energy, second order difference in energy, and fragmentation behavior. It is found that n =4, 7, 10, and 13 clusters are more stable than their neighbors, reflecting good agreement with experimental observation. The chemical stability of these clusters was analyzed by evaluating their energy gap between the highest occupied and lowest unoccupied molecular orbitals and adiabatic ionization potentials. The results revealed that, although Pb13 showed higher stability from the total energy analysis, its energy gap and ionization potential do not follow the trend. Albeit of higher stability in terms of binding energy, the lower ionization potential of Pb13 is interesting which has been explained based on its electronic structure through the density of states and electron shell filling model of spherical clusters.

  8. Introduction to cluster dynamics

    CERN Document Server

    Reinhard, Paul-Gerhard

    2008-01-01

    Clusters as mesoscopic particles represent an intermediate state of matter between single atoms and solid material. The tendency to miniaturise technical objects requires knowledge about systems which contain a ""small"" number of atoms or molecules only. This is all the more true for dynamical aspects, particularly in relation to the qick development of laser technology and femtosecond spectroscopy. Here, for the first time is a highly qualitative introduction to cluster physics. With its emphasis on cluster dynamics, this will be vital to everyone involved in this interdisciplinary subje

  9. Tracking Rh atoms in Zeolite HY: First Steps of Metal Cluster Formation and Influence of Metal Nuclearity on Catalysis of Ethylene Hydrogenation and Ethylene Dimerization

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Dong; Xu, Pinghong; Browning, Nigel D.; Gates, Bruce C.

    2016-07-07

    The initial steps of rhodium cluster formation from zeolite-supported mononuclear Rh(C2H4)2 complexes in H2 at 373 K and 1 bar were investigated by infrared and extended X-ray absorption fine structure spectroscopies and scanning transmission electron microscopy (STEM). The data show that ethylene ligands on the rhodium react with H2 to give supported rhodium hydrides and trigger the formation of rhodium clusters. STEM provided the first images of the smallest rhodium clusters (Rh2) and their further conversion into larger clusters. The samples were investigated in a plug-flow reactor as catalysts for the conversion of ethylene + H2 in a molar ratio of 4:1 at 1 bar and 298 K, with the results showing how the changes in catalyst structure affect the activity and selectivity; the rhodium clusters are more active for hydrogenation of ethylene than the single-site complexes, which are more selective for dimerization of ethylene to give butenes

  10. Tracking Rh Atoms in Zeolite HY: First Steps of Metal Cluster Formation and Influence of Metal Nuclearity on Catalysis of Ethylene Hydrogenation and Ethylene Dimerization.

    Science.gov (United States)

    Yang, Dong; Xu, Pinghong; Browning, Nigel D; Gates, Bruce C

    2016-07-01

    The initial steps of rhodium cluster formation from zeolite-supported mononuclear Rh(C2H4)2 complexes in H2 at 373 K and 1 bar were investigated by infrared and extended X-ray absorption fine structure spectroscopies and scanning transmission electron microscopy (STEM). The data show that ethylene ligands on the rhodium react with H2 to give supported rhodium hydrides and trigger the formation of rhodium clusters. STEM provided the first images of the smallest rhodium clusters (Rh2) and their further conversion into larger clusters. The samples were investigated in a plug-flow reactor as catalysts for the conversion of ethylene + H2 in a molar ratio of 4:1 at 1 bar and 298 K, with the results showing how the changes in catalyst structure affect the activity and selectivity; the rhodium clusters are more active for hydrogenation of ethylene than the single-site complexes, which are more selective for dimerization of ethylene to give butenes. PMID:27315020

  11. Silicon clusters: Chemistry and structure

    Energy Technology Data Exchange (ETDEWEB)

    Jarrold, M.F.; Ray, U.; Ijiri, Y. (AT and T Bell Labs., Murray Hill, NJ (USA))

    1991-01-01

    The chemical reactions of size selected silicon cluster ions (containing up to 70 atoms) have been studied with a number of different reagents using injected ion drift tube techniques. Both kinetic and equilibrium measurements have been performed as a function of temperature, and the influence of cluster annealing on chemical reactivity explored. Unlike metal clusters, where bulk behavior appears to be approached with around 30 atoms, large silicon clusters (n up to 70) are much less reactive than bulk silicon surfaces. These results suggest that the clusters in the size range examined here are not small crystals of bulk silicon, but have compact, high coordination number structures with few dangling bonds. (orig.).

  12. Coupled cluster calculations of mean excitation energies of the noble gas atoms He, Ne and Ar and of the H2 molecule

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Haq, Inam U.; Sabin, John R.;

    2013-01-01

    Using an asymmetric-Lanczos-chain algorithm for the calculation of the coupled cluster linear response functions at the CCSD and CC2 levels of approximation, we have calculated the mean excitation energies of the noble gases He, Ne and Ar, and of the hydrogen molecule H2. Convergence with respect...

  13. CoNi合金19原子团簇结构与热力学特性研究%Structures and thermodynamic properties of 19-atom clusters CoNi alloy

    Institute of Scientific and Technical Information of China (English)

    任世伟; 谢英明; 孙敬伟

    2012-01-01

    In this paper, a total number of 19 clusters of CoNi's alloy ground state and non-ground-state structures were studied with GEAM by using molecular dynamics method combined with simulated annealing algorithms. In this premise, some thermodynamic properties of clusters were studied by warming up the system. Through this study we found that the ground state structure of the alloy is double icosahedral structure, regardless of the proportion of the alloy, and the ground state energy increases with the rising of the number of Co atoms. In the mean time we studied the alloy clusters' phase-change properties and found that pure metal and alloy both have pre-melting phenomenon, and the melting temperatures tend to drop with the increasing of Ni atom number when the alloy melts.%用分子动力学方法并结合模拟退火的算法,采用GEAM势研究了总数为19的CoNi合金团簇的基态和非基态结构,并以此为基础给系统升温,研究了团簇的热力学特性.研究发现,无论合金比例如何,基态结构都是双正二十面体结构,且基态能量随Co原子个数的增加而增加.此外,还研究了合金团簇的相变规律,发现无论纯金属还是合金,都存在预熔现象,熔化时随着合金中Ni原子个数的增加,熔化温度有下降的趋势.

  14. Chemisorption of O and H on an Al-13 cluster

    Science.gov (United States)

    Patridge, H.; Bauschlicher, C. W., Jr.

    1986-01-01

    Chemisorption of oxygen and hydrogen atoms onto a 13 atom aluminum cluster is investigated theoretically. Oxygen atoms are found to remain on the outside of the cluster, and at low coverage, to expand the Al-Al bond length by 0.42 bohr. Hydrogen atoms penetrate into the cluster resulting in a sizeable, 0.57 bohr expansion at high coverage. The difference between chemisorption on aluminum and beryllium clusters is discussed.

  15. Theoretical study on ground-state proton/H-atom exchange in formic acid clusters through different H-bonded bridges

    Indian Academy of Sciences (India)

    HUA FANG

    2016-09-01

    The ground-state triple proton/H-atom transfer (GSTPT/GSTHAT) reactions in HCOOH complexed cyclically with H₂O, CH₃OH, NH₃ and mixed solvents H₂O-NH₃/CH₃ OH-NH₃ were studied byquantum mechanical methods in heptane. The GSTPT/GSTHAT in HCOOH-(H₂O) ₂, HCOOH-(CH₃OH)₂, HCOOH-(NH₃)₂, HCOOH-H₂O-NH₃, HCOOH-NH₃-H₂O, HCOOH-CH₃OH-NH₃ and HCOOH-NH₃-CH₃ OH systems all occurred in an asynchronous but concerted protolysis mechanism. The formation pattern of the H-bonded chain was important to reduce the proton/H-atom transfer barrier. For the HCOOH-S₁-S₂ (S₁, S₂: H₂O, CH₃OH, NH₃) complex, the GSTPT/GSTHAT barrier height of the HCOOH-S₁-S₂ complex, in which the H-bonded chain was formed with different solvent molecules, was lower than that of HCOOH-S₁-S₂ complex, in which the H-bonded chain was composed of same solvent molecules. H-bonded chain consisting of mixed solvent molecules can accumulate their proton-accepting abilities and then speed up proton/H-atom transfer. When the less-basic H₂O or CH₃OH is connected to O-H group of HCOOH directly and the PT/HAT process is started by accepting a proton/H-atom from HCOOH, the PT/HAT reaction would be pulled by the more basic NH₃ along the H-bonded chain from the front. On the contrary, when the more-basic NH₃ is bonded to O-H group of HCOOH directly, the less-basic H₂O or CH₃OH hardly pulled PT/HAT process from the front. A good correlation between the proton-accepting ability (basicity) of the H-bonded chain and the GSTPT/GSTHAT barrier height was obtained.

  16. Blue emitting undecaplatinum clusters

    Science.gov (United States)

    Chakraborty, Indranath; Bhuin, Radha Gobinda; Bhat, Shridevi; Pradeep, T.

    2014-07-01

    A blue luminescent 11-atom platinum cluster showing step-like optical features and the absence of plasmon absorption was synthesized. The cluster was purified using high performance liquid chromatography (HPLC). Electrospray ionization (ESI) and matrix assisted laser desorption ionization (MALDI) mass spectrometry (MS) suggest a composition, Pt11(BBS)8, which was confirmed by a range of other experimental tools. The cluster is highly stable and compatible with many organic solvents.A blue luminescent 11-atom platinum cluster showing step-like optical features and the absence of plasmon absorption was synthesized. The cluster was purified using high performance liquid chromatography (HPLC). Electrospray ionization (ESI) and matrix assisted laser desorption ionization (MALDI) mass spectrometry (MS) suggest a composition, Pt11(BBS)8, which was confirmed by a range of other experimental tools. The cluster is highly stable and compatible with many organic solvents. Electronic supplementary information (ESI) available: Details of experimental procedures, instrumentation, chromatogram of the crude cluster; SEM/EDAX, DLS, PXRD, TEM, FT-IR, and XPS of the isolated Pt11 cluster; UV/Vis, MALDI MS and SEM/EDAX of isolated 2 and 3; and 195Pt NMR of the K2PtCl6 standard. See DOI: 10.1039/c4nr02778g

  17. Imaging with Mass Spectrometry: A SIMS and VUV-Photoionization Study of Ion-Sputtered Atoms and Clusters from GaAs and Au

    Energy Technology Data Exchange (ETDEWEB)

    Takahashi, Lynelle; Zhou, Jia; Wilson, Kevin R.; Leone, Stephen R.; Ahmed, Musahid

    2008-12-05

    A new mass spectrometry surface imaging method is presented in which ion-sputtered neutrals are postionized by wavelength-tunable vacuum ultraviolet (VUV) light from a synchrotron source. Mass spectra and signal counts of the photoionized neutrals from GaAs (100) and Au are compared to those of the secondary ions. While clusters larger than dimers are more efficiently detected as secondary ions, certain species, such as As2, Au and Au2, are more efficiently detected through the neutral channel. Continuously tuning the photon wavelength allows photoionization efficiency (PIE) curves to be obtained for sputtered Asm (m=1,2) and Aun (n=1-4). From the observed ionization thresholds, sputtered neutral As and Au show no clear evidence of electronic excitation, while neutral clusters have photoionization onsets shifted to lower energies by ~;;0.3 eV. These shifts are attributed to unresolved vibrational and rotational excitations. High-spatial resolution chemical imaging with synchrotron VUV postionization is demonstrated at two different photon energies using a copper TEM grid embedded in indium. The resulting images are used to illustrate the use of tunable VUV light for verifying mass peak assignments by exploiting the unique wavelength-dependent PIE of each sputtered neutral species. This capability is valuable for identifying compounds when imaging chemically complex systems with mass spectrometry-based techniques.

  18. Reactivity of Chemisorbed Oxygen Atoms and Their Catalytic Consequences during CH 4 –O 2 Catalysis on Supported Pt Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Chin, Ya-Huei(Cathy); Buda, Corneliu; Neurock, Matthew; Iglesia, Enrique

    2011-10-12

    Kinetic and isotopic data and density functional theory treatments provide evidence for the elementary steps and the active site requirements involved in the four distinct kinetic regimes observed during CH4 oxidation reactions using O2, H2O, or CO2 as oxidants on Pt clusters. These four regimes exhibit distinct rate equations because of the involvement of different kinetically relevant steps, predominant adsorbed species, and rate and equilibrium constants for different elementary steps. Transitions among regimes occur as chemisorbed oxygen (O*) coverages change on Pt clusters. O* coverages are given, in turn, by a virtual O2 pressure, which represents the pressure that would give the prevalent steady-state O* coverages if their adsorption–desorption equilibrium was maintained. The virtual O2 pressure acts as a surrogate for oxygen chemical potentials at catalytic surfaces and reflects the kinetic coupling between C–H and O=O activation steps. O* coverages and virtual pressures depend on O2 pressure when O2 activation is equilibrated and on O2/CH4 ratios when this step becomes irreversible as a result of fast scavenging of O* by CH4-derived intermediates. In three of these kinetic regimes, C–H bond activation is the sole kinetically relevant step, but occurs on different active sites, which evolve from oxygen–oxygen (O*–O*), to oxygen–oxygen vacancy (O*–*), and to vacancy–vacancy (*–*) site pairs as O* coverages decrease.

  19. Interaction of carbon with vacancy and self-interstitial atom clusters in {alpha}-iron studied using metallic-covalent interatomic potential

    Energy Technology Data Exchange (ETDEWEB)

    Terentyev, Dmitry, E-mail: dterenty@sckcen.b [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Anento, Napoleon; Serra, Anna [Department Matematica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politecnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Jansson, Ville [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium); Department of Physics, University of Helsinki, P.O. Box 43, FI-00014, Helsinki 00014 (Finland); Khater, Hassan [Department Matematica Aplicada III, E.T.S. Enginyeria de Camins, Universitat Politecnica de Catalunya, Jordi Girona 1-3, 08034 Barcelona (Spain); Bonny, Giovanni [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, B-2400 Mol (Belgium)

    2011-01-31

    The presence of even small amount of carbon interstitial impurity affects properties of Fe and Fe-based ferritic alloys. From earlier experiments it follows that carbon exhibits considerably strong interaction with lattice defects and therefore influences their mobility, hence affecting the evolution of the microstructure under irradiation. This work is dedicated to understanding the interaction of carbon-vacancy complexes with glissile dislocation loops, which form in Fe, Fe-based alloys and ferritic steels under irradiation. We apply large scale atomistic simulations coupled with the so-called 'metallic-covalent bonding' interatomic model for the Fe-C system, known to be the most consistent interatomic model available today. With these techniques we have studied (i) the stability of vacancy-carbon clusters; (ii) the interaction of octahedral carbon with 1/2<1 1 1> loops; (iii) possibility of the dynamic drag of carbon by 1/2<1 1 1> loops and (iv) the interaction of 1/2<1 1 1> loops with the most stable vacancy-carbon clusters expected to occur under irradiation. Finally, we have shown that carbon-vacancy complexes act as strong traps for 1/2<1 1 1> loops.

  20. Generation of Cluster States in Cavity QED

    Institute of Scientific and Technical Information of China (English)

    ZHOU Yan-Li; YANG Li-Jia; DAI Hong-Yi

    2007-01-01

    We propose two schemes for the generation of cluster states in the context of cavity quantum electrodynamics (QED).In the first scheme,we prepare multi-cavity cluster states with information encoded in the coherent states.The second scheme is to generate multi-atom cluster states,where qubits are represented by the states of cascade Rydberg atoms.Both the schemes are based on the atom-cavity interaction and the atomic spontaneous radiation can be effciently reduced since the cavity frequency is largely detuned from the atomic transition frequency.

  1. Cluster ion beam evaporation

    International Nuclear Information System (INIS)

    Cluster ions can be made by the supercooling due to adiabatic expansion of substances to be vaporized which are ejected from a nozzle. This paper is described on the recent progress of studies concerning the cluster beam. The technique of cluster ion beam has been applied for the studies of thermonuclear plasma, the fabrication of thin films, crystal growth and electronic devices. The density of cluster ion beam is larger than that of atomic ion beam, and the formation of thin films can be easily done in high vacuum. This method is also useful for epitaxial growth. Metallic vapour cluster beam was made by the help of jetting rare gas beam. Various beam sources were developed. The characteristics of these sources were measured and analyzed. (Kato, T.)

  2. Time-of-flight mass spectrometry with desorption-ionization multiprobes (UV photons and KeV and MeV particles). Cluster atoms are used as projectiles

    International Nuclear Information System (INIS)

    A new time-of-flight mass spectrometer, Super-Depil, is used to study secondary ion emission from solid surfaces bombarded by various kinds of primary particles. Three different desorption probes were set up on this machine: a 252 californium source, providing by spontaneous fission about 1 MeV/u energy heavy ions, a 5 to 30 keV energy pulsed caesium ion gun and a pulsed nitrogen laser, which wavelength is 337 mm. A two stages electrostatic mirror was added to the spectrometer. The time spread due to the initial kinetic energy of secondary ions leaving the surface was minimized. The mass resolution is greater than 5000. The analysis of glycosidic terpenes showed the complementarity of the three probes. The study of such metastable ions, with the electrostatic mirror, showed that some fragment ions may conserve the memory of the stereochemistry of the neutral lost. Clusters ions were used as projectiles in the energy range 5-60 keV. A strong non linear enhancement was observed in the secondary ion yield from various targets

  3. Cu cluster shell structure at elevated temperatures

    DEFF Research Database (Denmark)

    Christensen, Ole Bøssing; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet;

    1991-01-01

    Equilibrium structures of small (3–29)-atom Cu clusters are determined by simulated annealing, and finite-temperature ensembles are simulated by Monte Carlo techniques using the effective-medium theory for the energy calculation. Clusters with 8, 18, and 20 atoms are found to be particularly stab...

  4. Optical response of small magnesium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2004-01-01

    We predict strong enhancement in the photoabsorption of small Mg clusters in the region of 4–5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. Photoabsorption spectra for neutral Mg clusters consisting of up to N = 11 atoms have been calculated using an ab initio...

  5. Photoabsorption of small sodium and magnesium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2004-01-01

    We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters consisting of up to N=11 atoms have been calculated using it a...

  6. Weighted Clustering

    DEFF Research Database (Denmark)

    Ackerman, Margareta; Ben-David, Shai; Branzei, Simina;

    2012-01-01

    We investigate a natural generalization of the classical clustering problem, considering clustering tasks in which different instances may have different weights.We conduct the first extensive theoretical analysis on the influence of weighted data on standard clustering algorithms in both the...... partitional and hierarchical settings, characterizing the conditions under which algorithms react to weights. Extending a recent framework for clustering algorithm selection, we propose intuitive properties that would allow users to choose between clustering algorithms in the weighted setting and classify...

  7. Atom Chips

    CERN Document Server

    Folman, R; Cassettari, D; Hessmo, B; Maier, T; Schmiedmayer, J; Folman, Ron; Krüger, Peter; Cassettari, Donatella; Hessmo, Björn; Maier, Thomas

    1999-01-01

    Atoms can be trapped and guided using nano-fabricated wires on surfaces, achieving the scales required by quantum information proposals. These Atom Chips form the basis for robust and widespread applications of cold atoms ranging from atom optics to fundamental questions in mesoscopic physics, and possibly quantum information systems.

  8. Isotopic clusters

    International Nuclear Information System (INIS)

    Spectra of isotopically mixed clusters (dimers of SF6) are calculated as well as transition frequencies. The result leads to speculations about the suitability of the laser-cluster fragmentation process for isotope separation. (Auth.)

  9. 面心立方固溶体合金的团簇加连接原子几何模型及典型工业合金成分解析∗%Cluster-plus-glue-atom mo del of FCC solid solutions and comp osition explanation of typical industrial alloys

    Institute of Scientific and Technical Information of China (English)

    洪海莲; 董闯; 王清; 张宇; 耿遥祥

    2016-01-01

    It was found previously by us that the compositions of industrial alloy specializations are related to the chemical short-range ordering in solid solution alloys, which is in accordance with the cluster-plus-glue-atom model. This model identifies short-range-ordered chemical building units in solid solutions, which the specific alloy compositions rely on. For instance, substitutional-type FCC solid solution alloys are described by cluster-based units formulated as [cluster](glue atom)1—6, where the bracketed cluster is the nearest-neighbor coordination polyhedral cluster, cuboctahedron in this case, and one-to-six glue atoms occupy the inter-cluster sites at the outer-shell of the cluster. In the present paper, we investigate the atomic configurations of these local units in substitutional-type FCC solid solutions by exhausting all possible cluster packing geometries and relevant cluster formulas. The structural model of stable FCC solid solutions is first reviewed. Then, solute distribution configurations in FCC lattice are analyzed by idealizing the measured chemical short-range orders within the first and second neighborhoods. Two key assumptions are made with regards to the cluster distribution in FCC lattice. First, the clusters are isolated to avoid the short-range orders from extending to longer range ones. Second, the clusters are at most separated by one glue atom to confine the inter-cluster distances. Accordingly, only a few structural unit packing modes are identified. Among them, the configurations with glue atoms 0, 1, 3, and 6 show good homogeneities which indicate special structural stabilities. Finally, compositions of FCC Cu-Zn (representative of negative enthalpy systems) and Cu-Ni (positive enthalpy ones) industrial alloys are explained by using the structure units of cluster packing and the cluster formulas, expressed as [Zn-Cu12]Zn1–6 and [Zn-Cu12](Cu, Zn)6, where the cluster is Zn-centered, shelled with Cu atoms, and glued with one to six

  10. Meaningful Clusters

    Energy Technology Data Exchange (ETDEWEB)

    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.

  11. Atomic bonding between metal and graphene

    KAUST Repository

    Wang, Hongtao

    2013-03-07

    To understand structural and chemical properties of metal-graphene composites, it is crucial to unveil the chemical bonding along the interface. We provide direct experimental evidence of atomic bonding between typical metal nano structures and graphene, agreeing well with density functional theory studies. Single Cr atoms are located in the valleys of a zigzag edge, and few-atom ensembles preferentially form atomic chains by self-assembly. Low migration barriers lead to rich dynamics of metal atoms and clusters under electron irradiation. We demonstrate no electron-instigated interaction between Cr clusters and pristine graphene, though Cr has been reported to be highly reactive to graphene. The metal-mediated etching is a dynamic effect between metal clusters and pre-existing defects. The resolved atomic configurations of typical nano metal structures on graphene offer insight into modeling and simulations on properties of metal-decorated graphene for both catalysis and future carbon-based electronics. © 2013 American Chemical Society.

  12. Atom chips

    CERN Document Server

    Reichel, Jakob

    2010-01-01

    This book provides a stimulating and multifaceted picture of a rapidly developing field. The first part reviews fundamentals of atom chip research in tutorial style, while subsequent parts focus on the topics of atom-surface interaction, coherence on atom chips, and possible future directions of atom chip research. The articles are written by leading researchers in the field in their characteristic and individual styles.

  13. Cluster Effects during High Pressure Supersonic Molecular Beam Injection into Plasma

    Institute of Scientific and Technical Information of China (English)

    YAOLianghua; FENGBeibin; DONGJiafu; LIWenzhong; FENGZhen; HONGWenyu; LIBo

    2001-01-01

    When we speak of clusters, we have in mind entities which have neither the well-defined compositions, geometries, and strong bonds of conventional molecules northe boundary-independent properties of bulk matter. For example, an aggregate of a few atoms held together by Van der Waals forces constitutes a cluster. But clusters need not be weakly bound, several metal atoms bound together also constitute a cluster. Clusters need not be composed of a single kind of chemical entity, either atomic or molecular,

  14. Atomic Physics

    CERN Document Server

    Foot, Christopher J

    2007-01-01

    This text will thoroughly update the existing literature on atomic physics. Intended to accompany an advanced undergraduate course in atomic physics, the book will lead the students up to the latest advances and the applications to Bose-Einstein Condensation of atoms, matter-wave inter-ferometry and quantum computing with trapped ions. The elementary atomic physics covered in the early chapters should be accessible to undergraduates when they are first introduced to the subject. To complement. the usual quantum mechanical treatment of atomic structure the book strongly emphasizes the experimen

  15. Atom interferometry

    International Nuclear Information System (INIS)

    We will first present a development of the fundamental principles of atom interferometers. Next we will discuss a few of the various methods now available to split and recombine atomic De Broglie waves, with special emphasis on atom interferometers based on optical pulses. We will also be particularly concerned with high precision interferometers with long measurement times such those made with atomic fountains. The application of atom interferometry to the measurement of the acceleration due to gravity will be detailed. We will also develop the atom interferometry based on adiabatic transfer and we will apply it to the measurement of the photon recoil in the case of the Doppler shift of an atomic resonance caused by the momentum recoil from an absorbed photon. Finally the outlook of future developments will be given. (A.C.)

  16. Kinetic approach to the cluster liquid-gas transition

    CERN Document Server

    Calvo, F

    2004-01-01

    The liquid-gas transition in free atomic clusters is investigated theoretically based on simple unimolecular rate theories and assuming sequential evaporations. A kinetic Monte Carlo scheme is used to compute the time-dependent properties of clusters undergoing multiple dissociations, and two possible definitions of the boiling point are proposed, relying on the cluster or gas temperature. This numerical approach is supported by molecular dynamics simulations of clusters made of sodium atoms or C60 molecules, as well as simplified rate equation.

  17. Sixteenth International Conference on the physics of electronic and atomic collisions

    International Nuclear Information System (INIS)

    This report contains abstracts of papers on the following topics: photons, electron-atom collisions; electron-molecule collisions; electron-ion collisions; collisions involving exotic species; ion- atom collisions, ion-molecule or atom-molecule collisions; atom-atom collisions; ion-ion collisions; collisions involving rydberg atoms; field assisted collisions; collisions involving clusters and collisions involving condensed matter

  18. Sixteenth International Conference on the physics of electronic and atomic collisions

    Energy Technology Data Exchange (ETDEWEB)

    Dalgarno, A.; Freund, R.S.; Lubell, M.S.; Lucatorto, T.B. (eds.)

    1989-01-01

    This report contains abstracts of papers on the following topics: photons, electron-atom collisions; electron-molecule collisions; electron-ion collisions; collisions involving exotic species; ion- atom collisions, ion-molecule or atom-molecule collisions; atom-atom collisions; ion-ion collisions; collisions involving rydberg atoms; field assisted collisions; collisions involving clusters and collisions involving condensed matter.

  19. Retarded and nonretarded van der Waals interactions between a cluster and a second cluster or a conducting surface

    OpenAIRE

    Calbi, M. M.; Gatica, S. M.; Velegol, D.; Cole, M. W.

    2002-01-01

    In some respects, a cluster consisting of many atoms may be regarded as a single large atom. Knowing the dielectric properties of such a cluster permits one to evaluate the form of the van der Waals (dispersion) interactions between two clusters or between one cluster and a surface. In this paper, we derive these interactions in two extreme opposite regimes of separation: fully retarded and nonretarded. In the fully retarded regime (very large separation), the magnitude of the interaction is ...

  20. Data Clustering

    Science.gov (United States)

    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

  1. Cluster Chemistry

    Institute of Scientific and Technical Information of China (English)

    2011-01-01

    @@ Cansisting of eight scientists from the State Key Laboratory of Physical Chemistry of Solid Surfaces and Xiamen University, this creative research group is devoted to the research of cluster chemistry and creation of nanomaterials.After three-year hard work, the group scored a series of encouraging progresses in synthesis of clusters with special structures, including novel fullerenes, fullerene-like metal cluster compounds as well as other related nanomaterials, and their properties study.

  2. Atomic physics

    International Nuclear Information System (INIS)

    Research activities in atomic physics at Lawrence Berkeley Laboratory during 1976 are described. Topics covered include: experiments on stored ions; test for parity violation in neutral weak currents; energy conservation and astrophysics; atomic absorption spectroscopy, atomic and molecular detectors; theoretical studies of quantum electrodynamics and high-z ions; atomic beam magnetic resonance; radiative decay from the 23Po,2 levels of helium-like argon; quenching of the metastable 2S/sub 1/2/ state of hydrogen-like argon in an external electric field; and lifetime of the 23Po level of helium-like krypton

  3. Fuzzy Clustering

    DEFF Research Database (Denmark)

    Berks, G.; Keyserlingk, Diedrich Graf von; Jantzen, Jan;

    2000-01-01

    -mean clustering is an easy and well improved tool, which has been applied in many medical fields. We used c-mean fuzzy clustering after feature extraction from an aphasia database. Factor analysis was applied on a correlation matrix of 26 symptoms of language disorders and led to five factors. The factors...

  4. Atomic physics

    CERN Document Server

    Born, Max

    1989-01-01

    The Nobel Laureate's brilliant exposition of the kinetic theory of gases, elementary particles, the nuclear atom, wave-corpuscles, atomic structure and spectral lines, electron spin and Pauli's principle, quantum statistics, molecular structure and nuclear physics. Over 40 appendices, a bibliography, numerous figures and graphs.

  5. Rearrangement of cluster structure during fission processes

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Andrey V.;

    2004-01-01

    groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual......Results of molecular dynamics simulations of fission reactions $Na_10^2+ -->Na_7^++ Na_3^+ and Na_18^2+--> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analysed. It is demonstrated that the energy necessary for removing homothetic...

  6. A copper cluster protected with phenylethanethiol

    Energy Technology Data Exchange (ETDEWEB)

    Ganguly, Anindya; Chakraborty, Indranath; Udayabhaskararao, Thumu; Pradeep, Thalappil, E-mail: pradeep@iitm.ac.in [Indian Institute of Technology Madras, DST Unit of Nanoscience (DST UNS), Department of Chemistry (India)

    2013-04-15

    A copper cluster protected with 2-phenylethanethiol (PET) exhibiting distinct optical features in UV/Vis spectroscopy is reported. Matrix-assisted laser desorption ionisation mass spectrometry of the cluster shows a well-defined molecular ion peak at m/z 5,800, assigned to {approx}Cu{sub 38}(PET){sub 25}. Fragmented ions from the cluster show the expected isotope patterns in electrospray ionisation mass spectrometry. The as-synthesized cluster was well-characterised using other tools as well. Clusters undergo decomposition in about 2 h after synthesis as a metallic few-atom core of copper is highly unstable. The products of decomposition were also characterised.

  7. Palladium clusters deposited on the heterogeneous substrates

    Science.gov (United States)

    Wang, Kun; Liu, Juanfang; Chen, Qinghua

    2016-07-01

    To improve the performance of the Pd composite membrane prepared by the cold spraying technology, it is extremely essential to give insights into the deposition process of the cluster and the heterogeneous deposition of the big Pd cluster at the different incident velocities on the atomic level. The deposition behavior, morphologies, energetic and interfacial configuration were examined by the molecular dynamic simulation and characterized by the cluster flattening ratio, the substrate maximum local temperature, the atom-embedded layer number and the surface-alloy formation. According to the morphology evolution, three deposition stages and the corresponding structural and energy evolution were clearly identified. The cluster deformation and penetrating depth increased with the enhancement of the incident velocity, but the increase degree also depended on the substrate hardness. The interfacial interaction between the cluster and the substrate can be improved by the higher substrate local temperature. Furthermore, it is found that the surface alloys were formed by exchanging sites between the cluster and substrate atoms, and the cluster atoms rearranged following as the substrate lattice arrangement from bottom to up in the deposition course. The ability and scope of the structural reconstruction are largely determined by both the size and incident energy of the impacted cluster.

  8. Sputtered Clusters from Niobium-Vanadium Alloys

    DEFF Research Database (Denmark)

    Schou, Jørgen; Hofer, W. O.

    1982-01-01

    A series of Nb&z.sbnd;V alloys have been irradiated by 6 keV argon ions. Homonuclear and heteronuclear clusters emitted from these alloys have been studied by means of post-ionization and/or secondary ion mass spectrometry. The intensity of clusters of atomic masses up to approximately 300 amu wa...

  9. Clusters in strong laser fields: Comparison between carbon, platinum, and lead clusters

    Science.gov (United States)

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

    Carbon and metal clusters are excited by strong femtosecond laser pulses with up to 1016 W/cm2, yielding ionized clusters and highly charged atomic ions. For small carbon clusters and fullerenes the abundance of charged species correlates with the laser power, while for metal clusters the ionization efficiency is additionally strongly affected by the chosen laser pulse width which may result in an enhanced up-charging of the metal particle. In the case of platinum atomic charge states up to z=20 are detected at a pulse duration of about 600 fs. This observation is in accordance with a model based on a multi-plasmon excitation process.

  10. Fusion process of Lennard-Jones clusters: global minima and magic numbers formation

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2004-01-01

    it with experimental observations. We report the striking correspondence of the peaks in the dependence of the second derivative of the binding energy per atom on cluster size calculated for the chain of the (LJ)-clusters based on the icosahedral symmetry with the peaks in the abundance mass spectra experimentally......We present a new theoretical framework for modeling the fusion process of Lennard–Jones (LJ) clusters. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing paths up to the cluster size of 150 atoms....... We demonstrate that in this way all known global minima structures of the (LJ)-clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic number sequence for the clusters of noble gas atoms and compare...

  11. Weighted Clustering

    CERN Document Server

    Ackerman, Margareta; Branzei, Simina; Loker, David

    2011-01-01

    In this paper we investigate clustering in the weighted setting, in which every data point is assigned a real valued weight. We conduct a theoretical analysis on the influence of weighted data on standard clustering algorithms in each of the partitional and hierarchical settings, characterising the precise conditions under which such algorithms react to weights, and classifying clustering methods into three broad categories: weight-responsive, weight-considering, and weight-robust. Our analysis raises several interesting questions and can be directly mapped to the classical unweighted setting.

  12. Cluster analysis

    CERN Document Server

    Everitt, Brian S; Leese, Morven; Stahl, Daniel

    2011-01-01

    Cluster analysis comprises a range of methods for classifying multivariate data into subgroups. By organizing multivariate data into such subgroups, clustering can help reveal the characteristics of any structure or patterns present. These techniques have proven useful in a wide range of areas such as medicine, psychology, market research and bioinformatics.This fifth edition of the highly successful Cluster Analysis includes coverage of the latest developments in the field and a new chapter dealing with finite mixture models for structured data.Real life examples are used throughout to demons

  13. Cluster editing

    DEFF Research Database (Denmark)

    Böcker, S.; Baumbach, Jan

    2013-01-01

    The Cluster Editing problem asks to transform a graph into a disjoint union of cliques using a minimum number of edge modifications. Although the problem has been proven NP-complete several times, it has nevertheless attracted much research both from the theoretical and the applied side. The...... algorithms for biological problems. © 2013 Springer-Verlag....... problem has been the inspiration for numerous algorithms in bioinformatics, aiming at clustering entities such as genes, proteins, phenotypes, or patients. In this paper, we review exact and heuristic methods that have been proposed for the Cluster Editing problem, and also applications of these...

  14. Indication of a size-dependent transition from molecular to dissociative chemisorption on clusters

    OpenAIRE

    Burkart, Stefan; Blessing, Nico; Ganteför, Gerd

    1999-01-01

    We report experimental indications for a size-dependent change of the chemical nature of chemisorption on small atomic clusters. We studied chemisorption of atomic hydrogen on negatively charged Tin- clusters using mass and photoelectron spectroscopy. Our experimental data support the assumption that for clusters with up to four Ti atoms, adsorption of intact H2 molecules is the energetically preferred configuration. For larger Tin clusters with n>4, dissociative hydrogen chemisorption is the...

  15. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2002-01-01

    and the results of other theoretical work. We have systematically calculated the optimized geometries of neutral and singly charged sodium clusters having up to 20 atoms, their multipole moments (dipole and quadrupole), static polarizabilities, binding energies per atom, ionization potentials, and...

  16. Sequential desorption energy of hydrogen from nickel clusters

    Energy Technology Data Exchange (ETDEWEB)

    Deepika,; Kumar, Rakesh, E-mail: rakesh@iitrpr.ac.in [Department of Physics, Indian Institute of Technology Ropar, Rupnagar-140001 (India); R, Kamal Raj. [Indian Institute of Science Education and Research Kolkata, Mohanpur-741246 (India); Kumar, T. J. Dhilip [Department of Chemistry, Indian Institute of Technology Ropar, Rupnagar-140001 (India)

    2015-06-24

    We report reversible Hydrogen adsorption on Nickel clusters, which act as a catalyst for solid state storage of Hydrogen on a substrate. First-principles technique is employed to investigate the maximum number of chemically adsorbed Hydrogen molecules on Nickel cluster. We observe a maximum of four Hydrogen molecules adsorbed per Nickel atom, but the average Hydrogen molecules adsorbed per Nickel atom decrease with cluster size. The dissociative chemisorption energy per Hydrogen molecule and sequential desorption energy per Hydrogen atom on Nickel cluster is found to decrease with number of adsorbed Hydrogen molecules, which on optimization may help in economical storage and regeneration of Hydrogen as a clean energy carrier.

  17. Strontium clusters: electronic and geometry shell effects

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.;

    2008-01-01

    charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, and spectra of the density of electronic states (DOS). It is demonstrated that the size-evolution of structural and electronic properties of strontium clusters...... is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters. It is shown that the excessive charge essentially affects the optimized geometry...

  18. Atomistic Simulation of He Clustering and Defects Produced in Ni

    Institute of Scientific and Technical Information of China (English)

    LIU Ti-Jiang; WANG Yue-Xia; PAN Zheng-Ying; JIANG Xiao-Mei; ZHOU Liang; ZHU Jing

    2006-01-01

    @@ Using the molecular dynamics method, the stability of small He-vacancy clusters is studied under the condition of the high He and low vacancy densities. The result shows that there is a competition between He atoms detrapped and self-interstitial atoms (SIAs) emitted during the clustering of He atoms. When the He number is above a critical value of 9, the SIA emission is predominant. The SIA emission can result in deep capture of He atoms since the binding energy of He to a He-vacancy cluster is increased with the number of SIAs created. The cluster thus grows up. In addition, more SIAs are created when the temperature is elevated. The average volume of a He atom is increased. The cluster expansion takes place at high temperature.

  19. Electron motion enhanced high harmonic generation in xenon clusters

    CERN Document Server

    Li, Na; Bai, Ya; Peng, Peng; Li, Ruxin; Xu, Zhizhan

    2016-01-01

    Atomic clusters presents an isolated system that models the bulk materials whose mechanism of HHG remains uncertain, and a promising medium to produce HHG beyond the limited conversion efficiency for gaseous atoms. Here we reveal that the oscillation of collective electron motion within clusters develops after the interaction of intense laser fields, and it significantly enhances the harmonic dipole and increases the quantum phase of the harmonics. Experimentally, the phase matching conditions of HHG from nanometer xenon clusters and atoms are distinguished, which confirms the enhanced internal field that was proposed theoretically a decade ago. The separation of HHG from atoms and clusters allows the determination of the amplitude of the HHG for clusters to be 5 orders higher, corresponding to 4 times higher conversion efficiency for atomic response. The finding provides an insight on the HHG mechanism of bulk materials and a means by which an efficient coherent X-ray source can be developed.

  20. Comparative study of Ti and Ni clusters from first principles

    Energy Technology Data Exchange (ETDEWEB)

    Lee, B; Lee, G W

    2007-08-20

    Icosahedral clusters in Ti and Ni are studied with first-principles density functional calculations. We find significant distortion on the Ti icosahedron caused by the strong interaction between surface atoms on the icosahedron but not between the center atom and surface atoms, whereas no such distortion is observed on Ni clusters. In addition, distortion becomes more severe when atoms are added to the Ti13 cluster resulting in short bonds. Such distorted icosahedra having short bonds are essentially to explain the structure factor of Ti liquid obtained in experiment.

  1. Molecular dynamics simulation of melting behaviours of supported cobalt cluster

    International Nuclear Information System (INIS)

    The molecular dynamics simulation combined with the simulated annealing method are used to study the melting behaviors of free cobalt clusters and two kinds of supported cobalt clusters with cluster size ranging from 400 to 2000 atoms. Gupta potential is used for the cobalt - cobalt interactions in Co clusters. Influences on the melting properties are discussed with two kinds of supported potentials: the Lennard-Jones potential and the Morse potential. Our results reveal that with the same number of cobalt atoms and the same cobalt-substrate interation stength, the melting points and pre-melting intervals of the two kinds of supported Co clusters are all in reasonable agreement with each other. With increasing the depth of supported potential, the melting points increase for the supported cluster. Similar to the case of free clusters, the linear relation between the melting point and the inverse of cluster's size cube root is also found for the two kinds of supported clusters. (authors)

  2. Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters.

    Science.gov (United States)

    Closser, Kristina D; Ge, Qinghui; Mao, Yuezhi; Shao, Yihan; Head-Gordon, Martin

    2015-12-01

    We develop a local excited-state method, based on the configuration interaction singles (CIS) wave function, for large atomic and molecular clusters. This method exploits the properties of absolutely localized molecular orbitals (ALMOs), which strictly limits the total number of excitations, and results in formal scaling with the third power of the system size for computing the full spectrum of ALMO-CIS excited states. The derivation of the equations and design of the algorithm are discussed in detail, with particular emphasis on the computational scaling. Clusters containing ∼500 atoms were used in evaluating the scaling, which agrees with the theoretical predictions, and the accuracy of the method is evaluated with respect to standard CIS. A pioneering application to the size dependence of the helium cluster spectrum is also presented for clusters of 25-231 atoms, the largest of which results in the computation of 2310 excited states per sampled cluster geometry. PMID:26609558

  3. Formation of global energy minimim structures in the growth process of Lennard-Jones clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Koshelev, Andrey; Shutovich, Andrey;

    2003-01-01

    that in this way all known global minimum structures of the Lennard-Jones (LJ) clusters can be found. Our method provides an efficient tool for the calculation and analysis of atomic cluster structure. With its use we justify the magic numbers sequence for the clusters of noble gases atoms and compare...... for the clusters of noble gases atoms. Our method serves an efficient alternative to the global optimization techniques based on the Monte-Carlo simulations and it can be applied for the solution of a broad variety of problems in which atomic cluster structure is important....

  4. Atomic secrecy

    International Nuclear Information System (INIS)

    An article, The H-Bomb Secret: How We Got It, Why We're Telling It, by Howard Morland was to be published in The Progressive magazine in February, 1979. The government, after learning of the author's and the editors' intention to publish the article and failing to persuade them to voluntarily delete about 20% of the text and all of the diagrams showing how an H-bomb works, requested a court injunction against publication. Acting under the Atomic Energy Act of 1954, US District Court Judge Robert W. Warren granted the government's request on March 26. Events dealing with the case are discussed in this publication. Section 1, Progressive Hydrogen Bomb Case, is discussed under the following: Court Order Blocking Magazine Report; Origins of the Howard Morland Article; Author's Motives, Defense of Publication; and Government Arguments Against Disclosure. Section 2, Access to Atomic Data Since 1939, contains information on need for secrecy during World War II; 1946 Atomic Energy Act and its effects; Soviet A-Bomb and the US H-Bomb; and consequences of 1954 Atomic Energy Act. Section 3, Disputed Need for Atomic Secrecy, contains papers entitled: Lack of Studies on H-Bomb Proliferation; Administration's Position on H-Bombs; and National Security Needs vs Free Press

  5. Formation and stability of sputtered clusters

    International Nuclear Information System (INIS)

    Current theory for the formation of sputtered clusters states that either atoms are sputtered individually and aggregate after having left the surface or they are sputtered as complete clusters. There is no totally sharp boundary between the two interpretations, but experimental evidence is mainly thought to favour the latter model. Both theories demand a criterion for the stability of the clusters. In computer simulations of sputtering, the idea has been to use the same interaction potential as in the lattice computations to judge the stability. More qualitatively, simple geometrical shapes have also been looked for. It is found here, that evidence for 'magic numbers' and electron parity effects in clusters have existed in the sputtering literature for a long time, making more sophisticated stability criteria necessary. The breakdown of originally sputtered metastable clusters into stable clusters gives strong support to the 'sputtered as clusters' hypothesis. (author)

  6. Structure and stability of small H clusters on graphene

    DEFF Research Database (Denmark)

    Sljivancanin, Zeljko; Andersen, Mie; Hammer, Bjørk

    2011-01-01

    The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with the clusters having either all H atoms on one side of the graphene sheet (cis......-clusters) or having the H atoms on both sides in an alternating manner (trans-clusters). The most stable cis-clusters found have H atoms in ortho- and para-positions with respect to each other (two H’s on neighboring or diagonally opposite carbon positions within one carbon hexagon), while the most stable trans......-clusters found have H atoms in ortho-trans-positions with respect to each other (two H’s on neighboring carbon positions, but on opposite sides of the graphene). Very stable trans-clusters with 13–22 H atoms were identified by optimizing the number of H atoms in ortho-trans-positions and thereby the number...

  7. Cluster size and substrate temperature affecting thin film formation during copper cluster deposition on a Si (001) surface

    Institute of Scientific and Technical Information of China (English)

    Gong Heng-Feng; Lü Wei; Wang Lu-Min; Li Gong-Ping

    2012-01-01

    The soft deposition of Cu clusters on a Si (001) surface was studied by molecular dynamics simulations.The embedded atom method,the Stillinger-Weber and the Lennar Jones potentials were used to describe the interactions between the cluster atoms,between the substrate atoms,and between the cluster and the substrate atoms,respectively.The Cu13,Cu55,and Cu147 clusters were investigated at different substrate temperatures.We found that the substrate temperature had a significant effect on the Cu147 cluster.For smaller Cu13 and Cu55 clusters,the substrate temperature in the range of study appeared to have little effect on the mean center-of-mass height.The clusters showed better degrees of epitaxy at 800 K.With the same substrate temperature,the Cu55 cluster demonstrated the highest degree of epitaxy,followed by Cu147 and then Cu13 clusters.In addition,the Cu55 cluster showed the lowest mean center-of-mass height.These results suggested that the Cu55 cluster is a better choice for the thin-film formation among the clusters considered.Our studies may provide insight into the formation of desired Cu thin films on a Si substrate.

  8. Non-nearest neighbour ICD in clusters

    Science.gov (United States)

    Fasshauer, E.

    2016-04-01

    Interatomic Coulombic decay (ICD) is an electronic decay process of excited, ionized systems. It has been shown to occur in a multitude of small and large systems. The effects of more than one possible decay partner are discussed in detail illustrated by simulated ICD electron spectra of NeAr clusters and pure Ne clusters. Hereby, the mostly underestimated contribution of decay with non-nearest neighbours is highlighted. In the neon clusters, the lifetime of the bulk atoms is found to be in excellent agreement with experiment (Jahnke et al 2004 Phys. Rev. Lett. 93 173401) while the lifetimes of the surface atoms differ significantly. Hence, the experimental lifetime can not purely be explained by the effect of the number of neighbours. We propose the possibility to investigate the transition from small clusters to the solid state by using the ICD electron spectra to distinguish between icosahedral and cuboctahedral cluster structures.

  9. Re4As6S3, a thio-spinel-related cluster system

    DEFF Research Database (Denmark)

    Besnard, Celine; Svensson, Christer; Ståhl, Kenny;

    2003-01-01

    rhenium atoms form tetrahedral clusters linked via tetrahedral arsenic clusters to produce an NaCl-type arrangement. The oxidation state of rhenium is IV and the number of electrons shared by the rhenium atoms in the cluster is 12. The structure is based on an ordered defect thio-spinel A((1-x))B(2)X(4...

  10. Atomic theories

    CERN Document Server

    Loring, FH

    2014-01-01

    Summarising the most novel facts and theories which were coming into prominence at the time, particularly those which had not yet been incorporated into standard textbooks, this important work was first published in 1921. The subjects treated cover a wide range of research that was being conducted into the atom, and include Quantum Theory, the Bohr Theory, the Sommerfield extension of Bohr's work, the Octet Theory and Isotopes, as well as Ionisation Potentials and Solar Phenomena. Because much of the material of Atomic Theories lies on the boundary between experimentally verified fact and spec

  11. Universal four-boson system: dimer-atom-atom Efimov effect and recombination reactions

    CERN Document Server

    Deltuva, A

    2013-01-01

    Recent theoretical developments in the four-boson system with resonant interactions are described. Momentum-space scattering equations for the four-particle transition operators are used. The properties of unstable tetramers with approximate dimer-atom-atom structure are determined. In addition, the three- and four-cluster recombination processes in the four-boson system are studied.

  12. Cluster headache

    Science.gov (United States)

    Doctors do not know exactly what causes cluster headaches. They seem to be related to the body's sudden release of histamine (chemical in the body released during an allergic response) or serotonin (chemical made by nerve cells). A problem in a small area at ...

  13. Electronic and magnetothermal properties of ferromagnetic clusters

    Science.gov (United States)

    Mahendran, Manickam

    2005-06-01

    The electronic structures and the magnetothermal properties of nickel clusters have been investigated. Their effective magnetic moments and specific heat capacities have been calculated assuming that the clusters undergo superparamagnetic relaxation. The average magnetic moments are computed adopting Friedel's model of ferromagnetic clusters. The surface effect and the cluster size effect on the thermodynamic properties of these clusters have been analysed based on the mean field theory approximation. The specific heat capacity of Ni clusters for N=300, where N is the number of atoms in the cluster, shows the peak value at T=550 K and exhibits a steady increase with N. The effective potentials and energy eigen values of the clusters as a function of the number of atoms and radius of the cluster have also been calculated self-consistently using the local density approximation (LDA) of the density functional theory (DFT); this has been performed within the framework of the spherical jellium background model (SJBM). The results of this study have been compared with the Stern-Gerlach experimental data and other theoretical results already reported in literature

  14. Cluster Evolution in Undercooled Melt and Solidification of Undercooled Ge-based Alloy Melts Induced by Extrinsic Clusters

    Institute of Scientific and Technical Information of China (English)

    王煦; 景勤; 王文魁

    2003-01-01

    The structure or short-range order of clusters in undercooled metallic melts is influenced, to some extent, by the interfacial free energy between the cluster and the melt. Analyses of the effects of interfacial energy on the cluster structure based on the Gibbs equation show a possibility that atoms in the clusters tend to be packed more loosely with the increasing cluster size (or the undercooling). Nucleation may occur, following these analyses,when clusters reach a definite size and atoms in the clusters relax to some extent to form the crystal structure.Indirect support to this viewpoint is provided by the present results of cluster-induced nucleation experiments on undercooled Ge73.7Ni26.3 alloy melts.

  15. Glass forming ability of Zr-Al-Ni(Co,Cu) understood via cluster sharing model

    Institute of Scientific and Technical Information of China (English)

    Jixiang Chen; Yi Cheng

    2014-01-01

    Clusters are shared atoms in different ways with their neighboring clusters in the crystalline phases. Cluster formula [effective cluster]1(glue atom)x can be used to describe crystalline phases, and the effective cluster means the true cluster composition due to cluster overlapping in the phase structure. Degree of cluster sharing of Zr6Al2Ni (InMg2), Zr2Co (Al2Cu) and Zr2Cu (MoSi2) phases is investigated in this paper. Ni3Zr9, Co3Zr8 and Cu5Zr10 clusters are highlighted because they have the least degree of sharing and can best represent the local atomic short-range order features of the formed phases. It is pointed out that the least sharing clusters are correlated with metallic glass formation and are verified by experiments.

  16. Size Determination of Argon Clusters from a Rayleigh Scattering Experiment

    Institute of Scientific and Technical Information of China (English)

    LEI An-Le; ZHAI Hua-Jin; LIU Bing-Chen; LI Zhong; NI Guo-Yuan; XU Zhi-Zhan

    2000-01-01

    Argon clusters are produced in the process of adiabatic expansion of a high backing pressure gas into vacuum through a nozzle. The cluster size is determined by a Rayleigh scattering measurement. The scattered signal measured is proportional to the 2.78th power of gas stagnation pressure. The average cluster sizes vary from 100 to more than 12000 atoms/cluster with the argon gas backing pressures ranging between 3 to 45 atm.

  17. Cluster fission from the standpoint of nuclear fission

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sangmoo [Tsukuba Univ., Ibaraki (Japan). Inst. of Physics

    1996-03-01

    Atomic nucleus belongs to a quantal finite many body system. Nucleus shows great resemblance to cluster, above all metal cluster, although the strength of interaction is different. The works of Brechignac group, Saunder, Martin and P. Froeblich are explained by the critical size Nc as the central term. The differences between cluster and nucleus are investigated and a future view of cluster fission is explained. (S.Y.)

  18. Regional Innovation Clusters

    Data.gov (United States)

    Small Business Administration — The Regional Innovation Clusters serve a diverse group of sectors and geographies. Three of the initial pilot clusters, termed Advanced Defense Technology clusters,...

  19. Atomic arias

    Science.gov (United States)

    Crease, Robert P.

    2009-01-01

    The American composer John Adams uses opera to dramatize controversial current events. His 1987 work Nixon in China was about the landmark meeting in 1972 between US President Richard Nixon and Chairman Mao Zedong of China; The Death of Klinghoffer (1991) was a musical re-enactment of an incident in 1985 when Palestinian terrorists kidnapped and murdered a wheelchair-bound Jewish tourist on a cruise ship. Adams's latest opera, Doctor Atomic, is also tied to a controversial event: the first atomic-bomb test in Alamogordo, New Mexico, on 16 June 1945. The opera premièred in San Francisco in 2005, had a highly publicized debut at the Metropolitan Opera in New York in 2008, and will have another debut on 25 February - with essentially the same cast - at the English National Opera in London.

  20. Atomic physics

    Energy Technology Data Exchange (ETDEWEB)

    Livingston, A.E.; Kukla, K.; Cheng, S. [Univ. of Toledo, OH (United States)] [and others

    1995-08-01

    In a collaboration with the Atomic Physics group at Argonne and the University of Toledo, the Atomic Physics group at the University of Notre Dame is measuring the fine structure transition energies in highly-charged lithium-like and helium-like ions using beam-foil spectroscopy. Precise measurements of 2s-2p transition energies in simple (few-electron) atomic systems provide stringent tests of several classes of current atomic- structure calculations. Analyses of measurements in helium-like Ar{sup 16+} have been completed, and the results submitted for publication. A current goal is to measure the 1s2s{sup 3}S{sub 1} - 1s2p{sup 3}P{sub 0} transition wavelength in helium-like Ni{sup 26+}. Measurements of the 1s2s{sup 2}S{sub 1/2} - 1s2p{sup 2}P{sub 1/2,3/2} transition wavelengths in lithium-like Kr{sup 33+} is planned. Wavelength and lifetime measurements in copper-like U{sup 63+} are also expected to be initiated. The group is also participating in measurements of forbidden transitions in helium-like ions. A measurement of the lifetime of the 1s2s{sup 3}S{sub 1} state in Kr{sup 34+} was published recently. In a collaboration including P. Mokler of GSI, Darmstadt, measurements have been made of the spectral distribution of the 2E1 decay continuum in helium-like Kr{sup 34+}. Initial results have been reported and further measurements are planned.

  1. Configurations and magnetic properties of Mn-B binary clusters

    Science.gov (United States)

    Cui-Ju, FENG; Bin-Zhou, MI

    2016-05-01

    We investigate the structures and magnetic properties of boron-doped manganese clusters using first-principle density functional theory. We arrive at the lowest energy structures for clusters by simultaneously optimizing the cluster geometries, total spins, and relative orientations of individual atomic moments. For MnnB (n=2-12) clusters, the theoretical results indicate that the B atom prefers the surface site for all the lowest-energy structures except Mn10B cluster. The doped B atom enhances the stability of pure Mnn cluster. We also have studied the magnetic behavior of Mn-B clusters in the size range. Based on the analysis of the different magnetic behavior of boron-doped manganese clusters, we have further studied Mn9B2 and Mn8B3 clusters and it indicates that the doping of non-magnetism B element can induce all the Mn atoms align ferromagnetic coupling. Furthermore, a stable pearl necklace nanowire ([Mn8B3]n→∞) which retains the ferromagnetic ordering of all the manganese atoms has been predicted.

  2. Cluster forcing

    DEFF Research Database (Denmark)

    Christensen, Thomas Budde

    The cluster theory attributed to Michael Porter has significantly influenced industrial policies in countries across Europe and North America since the beginning of the 1990s. Institutions such as the EU, OECD and the World Bank and governments in countries such as the UK, France, The Netherlands......, Portugal and New Zealand have adopted the concept. Public sector interventions that aim to support cluster development in industries most often focus upon economic policy goals such as enhanced employment and improved productivity, but rarely emphasise broader societal policy goals relating to e...... a difference in terms of enhancing regional development but the paper also concludes that the interventions tend to follow the development path of the established industry and thus tend to neglect long term sustainable development issues while failing to escape the traditional confines of regional industrial...

  3. Insights into the structural, electronic and magnetic properties of V-doped copper clusters: comparison with pure copper clusters

    Science.gov (United States)

    Die, Dong; Zheng, Ben-Xia; Zhao, Lan-Qiong; Zhu, Qi-Wen; Zhao, Zheng-Quan

    2016-08-01

    The structural, electronic and magnetic properties of Cun+1 and CunV (n = 1–12) clusters have been investigated by using density functional theory. The growth behaviors reveal that V atom in low-energy CunV isomer favors the most highly coordinated position and changes the geometry of the three-dimensional host clusters. The vibrational spectra are predicted and can be used to identify the ground state. The relative stability and chemical activity of the ground states are analyzed through the binding energy per atom, energy second-order difference and energy gap. It is found that that the stability of CunV (n ≥ 8) is higher than that of Cun+1. The substitution of a V atom for a Cu atom in copper clusters alters the odd-even oscillations of stability and activity of the host clusters. The vertical ionization potential, electron affinity and photoelectron spectrum are calculated and simulated for all of the most stable clusters. Compare with the experimental data, we determine the ground states of pure copper clusters. The magnetism analyses show that the magnetic moments of CunV clusters are mainly localized on the V atom and decease with the increase of cluster size. The magnetic change is closely related to the charge transfer between V and Cu atoms.

  4. DFT study on CO adsorption on six-atom AuNi clusters%金镍六原子团簇吸附CO的密度泛函研究

    Institute of Scientific and Technical Information of China (English)

    唐典勇; 胡建平; 伏秦超; 张元勤

    2011-01-01

    The adsorption of CO on gold-nickel binary clusters ( AunNi6-n, n = 0 ~ 6) were investigated at the UBP86/LANL2DZ level The computational results indicated that the lowest energy structures of AunNi6-nCO are still generated when CO is adsorbed onto AunNi6-n clusters.The lowest energy structures of AunNi6-n clusters are not changed by adsorbing CO molecules.Chemisorption of CO onto AunNi6-n cluster surfaces is a non-dissociative adsorption process.An increased theoretical CO bond length of 0.1200.124 nm in AunNi6-nCO cluster(compared to 0.1166 nm in free CO molecule)indicates a strong activation for the C-O bond except for Au6.%在UBP86/LAN2DZ水平上计算了金镍二元团簇(AunNi6-n,n=0~6)吸附CO的稳定构型和相关性质.计算结果表明,AunNi6-nCO团簇的最低能量结构是在AunNi6-n团簇最低能量结构或亚稳态结构基础上吸附CO分子而形成.优化结构中C-O键长表明,吸附后的CO没有解离,即CO分子在AunNi6-n团簇表面发生非解离吸附.除Au6和Au5Ni团簇外,AunNi6-nCO团簇中C-O键长均在0.120 nm以上,CO分子的活化程度较大.除Au6团簇外,CO在AunNi6-n团簇表面的吸附能均比较大,表明CO吸附后不容易发生解离.

  5. Clustering experiments

    CERN Document Server

    Wang, Zhengwei; Tan, Ken; Di, Zengru; Roehner, Bertrand M

    2011-01-01

    It is well known that bees cluster together in cold weather, in the process of swarming (when the ``old'' queen leaves with part of the colony) or absconding (when the queen leaves with all the colony) and in defense against intruders such as wasps or hornets. In this paper we describe a fairly different clustering process which occurs at any temperature and independently of any special stimulus or circumstance. As a matter of fact, this process is about four times faster at 28 degree Celsius than at 15 degrees. Because of its simplicity and low level of ``noise'' we think that this phenomenon can provide a means for exploring the strength of inter-individual attraction between bees or other living organisms. For instance, and at first sight fairly surprisingly, our observations showed that this attraction does also exist between bees belonging to different colonies. As this study is aimed at providing a comparative perspective, we also describe a similar clustering experiment for red fire ants.

  6. CO dissociation on magnetic Fen clusters

    KAUST Repository

    Jedidi, Abdesslem

    2014-01-01

    This work theoretically investigates the CO dissociation on Fen nanoparticles, for n in the range of 1-65, focusing on size dependence in the context of the initial step of the Fischer-Tropsch reaction. CO adsorbs molecularly through its C-end on a triangular facet of the nanoparticle. Dissociation becomes easier when the cluster size increases. Then, the C atom is bonded to a square facet that is generated as a result of the adsorption if it does not yet exist in the bare cluster, while the O atom is adsorbed on a triangular facet. In the most stable situation, the two adsorbed atoms remain close together, both having in common one shared first-neighbor iron atom. There is a partial spin quenching of the neighboring Fe atoms, which become more positively charged than the other Fe atoms. The shared surface iron atom resembles a metal-cation from a complex. Despite the small size of the iron cluster considered, fluctuations due to specific configurations do not influence properties for n > 25 and global trends seem significant.

  7. Ionic recoil energies in the Coulomb explosion of metal clusters

    Science.gov (United States)

    Teuber, S.; Döppner, T.; Fennel, T.; Tiggesbäumker, J.; Meiwes-Broer, K. H.

    The photoionization of metal clusters in intense femtosecond laser fields has been studied. In contrast to an experiment on atoms, the interaction in this case leads to a very efficient and high charging of the particle where tens of electrons per atom are ejected from the cluster. The recoil energy distribution of the atomic fragment ions was measured which in the case of lead clusters exceeds 180 keV. Enhanced charging efficiency which we observed earlier for specific pulse conditions is not reflected in the recoil energy spectra. Both the average and the maximum energies decrease with increasing laser pulse width. This is in good agreement with molecular dynamics calculations.

  8. Measurement of cluster-cluster interaction in liquids by deposition and AFM of silicon clusters onto HOPG surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Galinis, Gediminas; Torricelli, Gauthier; Akraiam, Atea; Haeften, Klaus von, E-mail: kvh6@le.ac.uk [University of Leicester, Department of Physics and Astronomy (United Kingdom)

    2012-08-15

    We have investigated the interaction and aggregation of novel fluorescent silicon nanoclusters in liquids by measuring the size distribution of dried clusters on graphite. The clusters were produced by gas aggregation and co-deposition with a beam of water vapour. Drops of the solutions were placed on freshly cleaved highly oriented pyrolitic graphite, subsequently vacuum dried and investigated by atomic force microscopy (AFM) in ultra high vacuum. The AFM images show single clusters and agglomerates. The height distributions are Gaussian-shaped with average heights of 1 nm and widths of 1 nm. The heights never exceed 3 nm. In some regions a second cluster layer is observed. In all samples the separation between first and second layers is larger than the separation between the first layer and the graphite substrate, which we attribute to a stronger interaction between clusters and surface than the cluster self-interaction. We conclude that the separation between first and second layer represents a much better fingerprint of the original size distribution of the clusters in solution than the height of the first layer. The observation of a second cluster layer is important for using silicon clusters as building blocks for cluster-assembled materials.

  9. Molecular dynamical simulations of melting behaviors of metal clusters

    Directory of Open Access Journals (Sweden)

    Ilyar Hamid

    2015-04-01

    Full Text Available The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55- and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in general by a criterion proposed earlier by F. Baletto et al. [J. Chem. Phys. 116 3856 (2002] for the statically stable structures.

  10. Influence of Dynamics on Magic Numbers for Silicon Clusters

    CERN Document Server

    Porter, A R

    1997-01-01

    We present the results of over 90 tight-binding molecular-dynamics simulations of collisions between three- and five-atom silicon clusters, at a system temperature of 2000K. Much the most likely products are found to be two 'magic' four-atom clusters. We show that previous studies, which focused on the equilibrium binding energies of clusters of different sizes, are of limited relevance, and introduce a new effective binding energy which incorporates the highly anharmonic dynamics of the clusters. The inclusion of dynamics enhances the magic nature of both Si4 and Si6 and destroys that of Si7.

  11. Small rare gas clusters in XUV laser pulses

    CERN Document Server

    Bauer, D

    2003-01-01

    Semi-classical molecular dynamics simulations of small rare gas clusters in short laser pulses of 100 nm wavelength were performed. For comparison, the cluster response to 800 nm laser pulses was investigated as well. The inner ionization dynamics of the multi-electron atoms inside the cluster was treated explicitly. The simulation results underpin that at XUV wavelengths collisions play an important role in the energy absorption and the generation of the surprisingly high charge states of Xe atoms inside clusters, as they were observed in the free-electron laser experiment at DESY, Hamburg, Germany [Wabnitz et al., Nature 420, 482 (2002)].

  12. Theoretical Study of Hydrogenated Tetrahedral Aluminum Clusters

    CERN Document Server

    Ichikawa, Kazuhide; Wagatsuma, Ayumu; Watanabe, Kouhei; Szarek, Pawel; Tachibana, Akitomo

    2011-01-01

    We report on the structures of aluminum hydrides derived from a tetrahedral aluminum Al4 cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al-H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor.

  13. Atom Skimmers and Atom Lasers Utilizing Them

    Science.gov (United States)

    Hulet, Randall; Tollett, Jeff; Franke, Kurt; Moss, Steve; Sackett, Charles; Gerton, Jordan; Ghaffari, Bita; McAlexander, W.; Strecker, K.; Homan, D.

    2005-01-01

    Atom skimmers are devices that act as low-pass velocity filters for atoms in thermal atomic beams. An atom skimmer operating in conjunction with a suitable thermal atomic-beam source (e.g., an oven in which cesium is heated) can serve as a source of slow atoms for a magneto-optical trap or other apparatus in an atomic-physics experiment. Phenomena that are studied in such apparatuses include Bose-Einstein condensation of atomic gases, spectra of trapped atoms, and collisions of slowly moving atoms. An atom skimmer includes a curved, low-thermal-conduction tube that leads from the outlet of a thermal atomic-beam source to the inlet of a magneto-optical trap or other device in which the selected low-velocity atoms are to be used. Permanent rare-earth magnets are placed around the tube in a yoke of high-magnetic-permeability material to establish a quadrupole or octupole magnetic field leading from the source to the trap. The atoms are attracted to the locus of minimum magnetic-field intensity in the middle of the tube, and the gradient of the magnetic field provides centripetal force that guides the atoms around the curve along the axis of the tube. The threshold velocity for guiding is dictated by the gradient of the magnetic field and the radius of curvature of the tube. Atoms moving at lesser velocities are successfully guided; faster atoms strike the tube wall and are lost from the beam.

  14. Globular Cluster Formation in the Virgo Cluster

    CERN Document Server

    Moran, C Corbett; Lake, G

    2014-01-01

    Metal poor globular clusters (MPGCs) are a unique probe of the early universe, in particular the reionization era. Systems of globular clusters in galaxy clusters are particularly interesting as it is in the progenitors of galaxy clusters that the earliest reionizing sources first formed. Although the exact physical origin of globular clusters is still debated, it is generally admitted that globular clusters form in early, rare dark matter peaks (Moore et al. 2006; Boley et al. 2009). We provide a fully numerical analysis of the Virgo cluster globular cluster system by identifying the present day globular cluster system with exactly such early, rare dark matter peaks. A popular hypothesis is that that the observed truncation of blue metal poor globular cluster formation is due to reionization (Spitler et al. 2012; Boley et al. 2009; Brodie & Strader 2006); adopting this view, constraining the formation epoch of MPGCs provides a complementary constraint on the epoch of reionization. By analyzing both the l...

  15. CdS clusters in pores of zeolite X

    International Nuclear Information System (INIS)

    The crystal structures of the hydrated and dehydrated forms of zeolites involving CdS clusters are determined by X-ray diffraction. Crystals with the CdS clusters obtained by repeated exchanges in a Na2S solution or treatment with H2S vapor are investigated. It is found that only the CdS molecules are located in the large cavities of the CdX(Na2S) crystals. The CdX(H2S) crystals contain the [Cd20S13]14+ clusters in the large cavities. It is shown that these clusters are built up around the S atoms, which are situated at the centers of the large cavities of zeolite and coordinated tetrahedrally by Cd atoms. These atoms are bound through sulfur atoms with Cd cations situated near the walls of the cavity in the environment of the aluminosilicate framework oxygens

  16. The Density Functional Theory Study of Structural and Electronical Properties of ZnO Clusters

    Directory of Open Access Journals (Sweden)

    O.V. Bovgyra

    2013-03-01

    Full Text Available Density functional theory studies of structural and electronic properties of small clusters were performed. For each cluster an optimization of structure and the basic properties of the band structure were conducted. It was determined that with increasing (n energetically more efficient in the small clusters is stabilization from the ring to fulleren-like structures containing tetragonal and hexagonal faces and all atoms have coordination number equal three. Among the clusters (ZnO12 with doped atoms most stable are clusters where Zn was replaced by Mn, Cu and Co atoms. Band gap in the electronic spectrum of doped clusters decreases due to p-d hybridization orbitals of the impurity atom with the orbitals of the oxygen atom.

  17. Electronic and magnetic properties of CrGen (15 ⩽ n ⩽ 29) clusters: A DFT study

    Science.gov (United States)

    Mahtout, Sofiane; Tariket, Yacine

    2016-06-01

    We report ab initio calculations of electronic and magnetic properties of medium-sized CrGen (15 ⩽ n ⩽ 29) clusters using density functional theory. The encapsulation of Cr atoms within Gen clusters leads to stable Cr encapsulated Gen clusters. The binding energies generally increase while the differences between the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO gaps) generally decrease with the increasing of cluster size. The clusters of CrGen at size 16, 17, 19, 22, 24 and 29 exhibit high stabilities when compared to their neighbors. This has been discussed in terms of their structures, energies and the effect of the position of doping atom. Doping of Gen clusters with one Cr atom leads to CrGen clusters with magnetic moment depending on the structure of the clusters and the position of Cr atom in the clusters. Moreover, vertical ionization potential, vertical electronic affinity, and chemical hardness are also analyzed.

  18. Water cluster fragmentation probed by pickup experiments

    Science.gov (United States)

    Huang, Chuanfu; Kresin, Vitaly V.; Pysanenko, Andriy; Fárník, Michal

    2016-09-01

    Electron ionization is a common tool for the mass spectrometry of atomic and molecular clusters. Any cluster can be ionized efficiently by sufficiently energetic electrons, but concomitant fragmentation can seriously obstruct the goal of size-resolved detection. We present a new general method to assess the original neutral population of the cluster beam. Clusters undergo a sticking collision with a molecule from a crossed beam, and the velocities of neat and doped cluster ion peaks are measured and compared. By making use of longitudinal momentum conservation, one can reconstruct the sizes of the neutral precursors. Here this method is applied to H2O and D2O clusters in the detected ion size range of 3-10. It is found that water clusters do fragment significantly upon electron impact: the deduced neutral precursor size is ˜3-5 times larger than the observed cluster ions. This conclusion agrees with beam size characterization by another experimental technique: photoionization after Na-doping. Abundant post-ionization fragmentation of water clusters must therefore be an important factor in the interpretation of experimental data; interestingly, there is at present no detailed microscopic understanding of the underlying fragmentation dynamics.

  19. Atomistic studies of nucleation of He clusters and bubbles in bcc iron

    Science.gov (United States)

    Yang, L.; Deng, H. Q.; Gao, F.; Heinisch, H. L.; Kurtz, R. J.; Hu, S. Y.; Li, Y. L.; Zu, X. T.

    2013-05-01

    Atomistic simulations of the nucleation of He clusters and bubbles in bcc iron at 800 K have been carried out using the newly developed Fe-Fe interatomic potential, along with Ackland potential for the Fe-Fe interactions. Microstructure changes were analyzed in detail. We found that a He cluster with four He atoms is able to push out an iron interstitial from the cluster, creating a Frenkel pair. Small He clusters and self-interstitial atom (SIA) can migrate in the matrix, but He-vacancy (He-V) clusters are immobile. Most SIAs form clusters, and only the dislocation loops with a Burgers vector of b = 1/2 appear in the simulations. SIA clusters (or loops) are attached to He-V clusters for He implantation up to 1372 appm, while the He-V cluster-loop complexes with more than one He-V cluster are formed at the He concentration of 2057 appm and larger.

  20. Noble Gas Clusters and Nanoplasmas in High Harmonic Generation

    CERN Document Server

    Aladi, M; Rácz, P; Földes, I B

    2015-01-01

    We report a study of high harmonic generation from noble gas clusters of xenon atoms in a gas jet. Harmonic spectra were investigated as a function of backing pressure, showing spectral shifts due to the nanoplasma electrons in the clusters. At certain value of laser intensity this process may oppose the effect of the well-known ionization-induced blueshift. In addition, these cluster-induced harmonic redshifts may give the possibility to estimate cluster density and cluster size in the laser-gas jet interaction range.

  1. Cluster Decline and Resilience

    DEFF Research Database (Denmark)

    Østergaard, Christian Richter; Park, Eun Kyung

    Most studies on regional clusters focus on identifying factors and processes that make clusters grow. However, sometimes technologies and market conditions suddenly shift, and clusters decline. This paper analyses the process of decline of the wireless communication cluster in Denmark, 1963...... in new resources to the cluster but being quick to withdraw in times of crisis....

  2. Cluster Deposition and Implantation on/in Graphite

    DEFF Research Database (Denmark)

    Popok, Vladimir

    2013-01-01

    Cluster ion beam technique is a versatile tool which can be used for controllable formation of nanosize objects on the surface, modification and processing of surfaces and shallow layers on an atomic scale. In this chapter an overview of research on cluster interaction with graphite is presented....... One of the emphases is put on pinning of metal clusters on graphite with a possibility of following selective etching of graphene layers. The other topic of concern is related to the phenomenon of cluster stopping and the development of scaling law for cluster implantation in graphite. Graphite...... is chosen for surface experiments because it is a good model material; it has an atomically smooth surface that makes it easy to resolve very small deposited clusters or damaged areas. Layered structure of graphite with strong covalent bonds in the graphene sheets and very week van der Waals interactions...

  3. Static dipole polarizabilities of Scn (n≤15) clusters

    Institute of Scientific and Technical Information of China (English)

    Li Xi-Bo; Wang Hong-Yan; Luo Jiang-Shan; Guo Yun-Dong; Wu Wei-Dong; Tang Yong-Jian

    2009-01-01

    The static dipole polarizabilities of scandium clusters with up to 15 atoms are determined by using the numerically finite field method in the framework of density functional theory. The electronic effects on the polarizabilities are investigated for the scandium clusters.We examine a large highest occupied molecular orbital-the lowest occupied molecular orbital (HOMO-LUMO) gap of a scandium cluster usually corresponds to a large dipole moment.The static polarizability per atom decreases slowly and exhibits local minimum with increasing cluster size.The polarizability anisotropy and the ratio of mean static polarizability to the HOMO-LUMO gap can also reflect the cluster stability.The polarizability of the scandium cluster is partially related to the HOMO-LUMO gap and is also dependent on geometrical characteristics.A strong correlation between the polarizability and ionization energy is observed.

  4. Electronic Structure and Geometries of Small Compound Metal Clusters

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-04-14

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

  5. Cluster Ion Implantation in Graphite and Diamond

    DEFF Research Database (Denmark)

    Popok, Vladimir

    2014-01-01

    Cluster ion beam technique is a versatile tool which can be used for controllable formation of nanosize objects as well as modification and processing of surfaces and shallow layers on an atomic scale. The current paper present an overview and analysis of data obtained on a few sets of graphite...

  6. Melting behavior of large disordered sodium clusters

    CERN Document Server

    Aguado, A

    2000-01-01

    The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner) main shells with different radial distances to the center of mass of the cluster, melts in two steps: the first one, at approx. 130 K, is characterized by a high intrashell mobility of the atoms, and the second, homogeneous melting, at approx. 270 K, involves diffusive motion of all the atoms across the whole cluster volume (both intrashell and intershell displacements are allowed). On the contrary, the melting of Na_92 proceeds gradually over a very wide temperature interval, without any abrupt step visible in the thermal or structural melting indicators. The occurrence of well defined steps in the melting transition is then shown to be related to the existence of a distribution of the atoms in shells. Thereby we propose a necessary condition for a cluster to be considered r...

  7. Molecular dynamics simulations of cluster fission and fusion processes

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Obolensky, Oleg I.; Solov'yov, Ilia;

    2004-01-01

    groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. The importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual......Results of molecular dynamics simulations of fission reactions Na_10^2+ --> Na_7^+ +Na_3^+ and Na_18^2+ --> 2Na_9^+ are presented. The dependence of the fission barriers on the isomer structure of the parent cluster is analyzed. It is demonstrated that the energy necessary for removing homothetic...... separation of the daughter fragments begins and/or forming a "neck" between the separating fragments. A novel algorithm for modeling the cluster growth process is described. This approach is based on dynamic search for the most stable cluster isomers and allows one to find the optimized cluster geometries...

  8. Magnetic behavior of clusters of ferromagnetic transition metals

    DEFF Research Database (Denmark)

    Khanna, S. N.; Linderoth, Søren

    1991-01-01

    The effective magnetic moments of small iron and cobalt clusters have been calculated by assuming that the clusters undergo superparamagnetic relaxation. The effective moments per atom are found to be much below the bulk values, even at low temperatures (100 K). They increase with particle size a...

  9. Thermal stability of helium-vacancy clusters in iron

    CERN Document Server

    Morishita, K; Wirth, B D; Díaz de la Rubia, T

    2003-01-01

    Molecular dynamics calculations were performed to evaluate the thermal stability of helium-vacancy clusters (He sub n V sub m) in Fe using the Ackland Finnis-Sinclair potential, the Wilson-Johnson potential and the Ziegler-Biersack-Littmark-Beck potential for describing the interactions of Fe-Fe, Fe-He and He-He, respectively. Both the calculated numbers of helium atoms, n, and vacancies, m, in clusters ranged from 0 to 20. The binding energies of an interstitial helium atom, an isolated vacancy and a self-interstitial iron atom to a helium-vacancy cluster were obtained from the calculated formation energies of clusters. All the binding energies do not depend much on cluster size, but they primarily depend on the helium-to-vacancy ratio (n/m) of clusters. The binding energy of a vacancy to a helium-vacancy cluster increases with the ratio, showing that helium increases cluster lifetime by dramatically reducing thermal vacancy emission. On the other hand, both the binding energies of a helium atom and an iron ...

  10. Detonation of Meta-stable Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Kuhl, Allen; Kuhl, Allen L.; Fried, Laurence E.; Howard, W. Michael; Seizew, Michael R.; Bell, John B.; Beckner, Vincent; Grcar, Joseph F.

    2008-05-31

    We consider the energy accumulation in meta-stable clusters. This energy can be much larger than the typical chemical bond energy (~;;1 ev/atom). For example, polymeric nitrogen can accumulate 4 ev/atom in the N8 (fcc) structure, while helium can accumulate 9 ev/atom in the excited triplet state He2* . They release their energy by cluster fission: N8 -> 4N2 and He2* -> 2He. We study the locus of states in thermodynamic state space for the detonation of such meta-stable clusters. In particular, the equilibrium isentrope, starting at the Chapman-Jouguet state, and expanding down to 1 atmosphere was calculated with the Cheetah code. Large detonation pressures (3 and 16 Mbar), temperatures (12 and 34 kilo-K) and velocities (20 and 43 km/s) are a consequence of the large heats of detonation (6.6 and 50 kilo-cal/g) for nitrogen and helium clusters respectively. If such meta-stable clusters could be synthesized, they offer the potential for large increases in the energy density of materials.

  11. A curved line search algorithm for atomic structure relaxation

    OpenAIRE

    Chen, Zhanghui; Wang, Linwang; Li, Jingbo; Li, Shushen

    2015-01-01

    Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to dramatically accelerate this process. Results for metal clusters demonstrate the significant speedup of this method compared with conventional conjugate-gradient method.

  12. Partitional clustering algorithms

    CERN Document Server

    2015-01-01

    This book summarizes the state-of-the-art in partitional clustering. Clustering, the unsupervised classification of patterns into groups, is one of the most important tasks in exploratory data analysis. Primary goals of clustering include gaining insight into, classifying, and compressing data. Clustering has a long and rich history that spans a variety of scientific disciplines including anthropology, biology, medicine, psychology, statistics, mathematics, engineering, and computer science. As a result, numerous clustering algorithms have been proposed since the early 1950s. Among these algorithms, partitional (nonhierarchical) ones have found many applications, especially in engineering and computer science. This book provides coverage of consensus clustering, constrained clustering, large scale and/or high dimensional clustering, cluster validity, cluster visualization, and applications of clustering. Examines clustering as it applies to large and/or high-dimensional data sets commonly encountered in reali...

  13. Modernization typologies industrial clusters

    Directory of Open Access Journals (Sweden)

    Karapetian, Eduard

    2011-11-01

    Full Text Available Generalized theoretical approach to the criteria of industrial clusters. On this basis, a detailed typology of industrial cluster structures, which takes into account the peculiarities of the functioning of clusters in the domestic economy.

  14. Calculation of Al-Zn diagram from central atoms model

    Institute of Scientific and Technical Information of China (English)

    1999-01-01

    A slightly modified central atoms model was proposed. The probabilities of various clusters with the central atoms and their nearest neighboring shells can be calculated neglecting the assumption of the param eter of energy in the central atoms model in proportion to the number of other atoms i (referred with the central atom). A parameter Pα is proposed in this model, which equals to reciprocal of activity coefficient of a component, therefore, the new model can be understood easily. By this model, the Al-Zn phase diagram and its thermodynamic properties were calculated, the results coincide with the experimental data.

  15. "Bohr's Atomic Model."

    Science.gov (United States)

    Willden, Jeff

    2001-01-01

    "Bohr's Atomic Model" is a small interactive multimedia program that introduces the viewer to a simplified model of the atom. This interactive simulation lets students build an atom using an atomic construction set. The underlying design methodology for "Bohr's Atomic Model" is model-centered instruction, which means the central model of the…

  16. Change of Energy of the Cubic Subnanocluster of Iron Under Influence of Interstitial and Substitutional Atoms.

    Science.gov (United States)

    Nedolya, Anatoliy V; Bondarenko, Natalya V

    2016-12-01

    Energy change of an iron face-centred cubic subnanocluster was evaluated using molecular mechanics method depending on the position of a carbon interstitial atom and substitutional atoms of nickel. Calculations of all possible positions of impurity atoms show that the energy change of the system are discrete and at certain positions of the atoms are close to continuous.In terms of energy, when all impurity atoms are on the same edge of an atomic cluster, their positions are more advantageous. The presence of nickel atoms on the edge of a cubic cluster resulted in decrease of potential barrier for a carbon atom and decrease in energy in the whole cluster. A similar drift of a carbon atom from central octahedral interstitial site to the surface in the direction occurred under the influence of surface factors.Such configuration corresponds to decreasing symmetry and increasing the number of possible energy states of a subnanocluster, and it corresponds to the condition of spontaneous crystallization process in an isolated system.Taking into account accidental positions of the nickel atom in the iron cluster, such behaviour of the carbon atom can explain the mechanism of growth of a new phase and formation of new clusters in the presence of other kind of atoms because of surface influence. PMID:26754941

  17. Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)n clusters

    Institute of Scientific and Technical Information of China (English)

    GE GuiXian; JING Qun; LUO YouHua

    2009-01-01

    Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n(n=1-8) clusters have been investigated by density functional theory (DFT)with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster.The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. 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 Magnesia clusters is minor. Furthermore, the investigations on the first energy difference,fragmentation energies and electron affinities show that the Ag(MgO)4 and Ag(MgO)6 are the most stable among studied clusters.

  18. Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)_n clusters

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. 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 Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO)4 and Ag(MgO)6 are the most stable among studied clusters.

  19. Multiply-negatively charged aluminium clusters and fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Walsh, Noelle

    2008-07-15

    Multiply negatively charged aluminium clusters and fullerenes were generated in a Penning trap using the 'electron-bath' technique. Aluminium monoanions were generated using a laser vaporisation source. After this, two-, three- and four-times negatively charged aluminium clusters were generated for the first time. This research marks the first observation of tetra-anionic metal clusters in the gas phase. Additionally, doubly-negatively charged fullerenes were generated. The smallest fullerene dianion observed contained 70 atoms. (orig.)

  20. Evolution of ConAl clusters and chemisorption of hydrogen on ConAl clusters

    International Nuclear Information System (INIS)

    The growth behavior of ConAl (n = 1–15) and the chemisorptions of hydrogen on the ground state geometries have been studied using the density functional theory (DFT) within the generalized gradient approximation (GGA). The growth pattern for ConAl is Al-substituted Con+1 clusters, and it keeps the similar frameworks of the most stable Con+1 clusters except for n = 2, 3, and 6. The Al atom substitutes the surface atom of the Con+1 clusters for n ≤ 13. Starting from n = 14, the Al atom completely falls into the center of the Co-frame. The dissociation energy, the second-order energy differences, and the HOMO–LUMO gaps indicate that the magic numbers of the calculated ConAl clusters are 7, 9, and 13, corresponding to the high symmetrical structures. To my knowledge, this is the first time that a systematic study of chemisorption of hydrogen on cobalt aluminum clusters. The twofold bridge site is identified to be the most favorable chemisorptions site for one hydrogen adsorption on ConAl (n = 1–6, 8, 10), and two hydrogen adsorption on ConAl (n = 1–7), while threefold hollow site is preferred for one hydrogen adsorption on ConAl (n = 7, 9, 11–15) and two hydrogen adsorption on ConAl (n = 8–10, 12–15) clusters. The ground state structure of two hydrogen adsorption on Co11Al is exceptional. In general, the binding energy of both H and 2H of ConAl (n = 1–12) is found to increase with the cluster size. And the result shows that large binding energies of the hydrogen atoms and large fragmentation energies for Co11AlH and Co12AlH make these species behaving like magic clusters.

  1. Mass distribution of products of cluster impacts

    International Nuclear Information System (INIS)

    Mass distributions of ionic atomic and molecular fragments sputtered from carbon surfaces by singly charged positive cluster ions containing 80 water molecules have been determined. With cluster kinetic energy of 240 keV significant yields of molecular fragments containing up to 21 carbon atoms were observed. Ion yields were used to estimate relative yields of neutral fragments with the assumption that relative yields of the respective ionic and neutral sputtering processes were determined by kinetic factors which could be evaluated independently. The derived neutral yields were then used to estimate the fraction of total projectile energy utilized in evaporative cooling, i.e., sputtering. The results indicate a major fraction of the energy available is used in the cluster sputtering process. 9 refs., 1 tab

  2. Evolution of the electronic and ionic structure of Mg clusters with increase in cluster size

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Solov'yov, Ilia; Solov'yov, Andrey V.;

    2003-01-01

    The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post–Hartree-Fock many-body perturbation theory accounting for all electrons in the system....... We have systematically calculated the optimized geometries of neutral and singly charged magnesium clusters consisting of up to 21 atoms, electronic shell closures, binding energies per atom, ionization potentials, and the gap between the highest occupied and the lowest unoccupied molecular orbitals...

  3. Interplay between experiments and calculations for organometallic clusters and caged clusters

    Energy Technology Data Exchange (ETDEWEB)

    Nakajima, Atsushi [Department of Chemistry, Faculty of Science and Technology, Keio University, 3-14-1 Hiyoshi, Yokohama 223-8522 (Japan); Nakajima Designer Nanocluster Assembly Project, ERATO, JST, KSP, 3-2-1 Sakado, Kawasaki 213-0012 (Japan); Keio Institute of Pure and Applied Sciences (KiPAS), Keio University, 3-14-1 Hiyoshi, Yokohama 223-8522 (Japan)

    2015-12-31

    Clusters consisting of 10-1000 atoms exhibit size-dependent electronic and geometric properties. In particular, composite clusters consisting of several elements and/or components provide a promising way for a bottom-up approach for designing functional advanced materials, because the functionality of the composite clusters can be optimized not only by the cluster size but also by their compositions. In the formation of composite clusters, their geometric symmetry and dimensionality are emphasized to control the physical and chemical properties, because selective and anisotropic enhancements for optical, chemical, and magnetic properties can be expected. Organometallic clusters and caged clusters are demonstrated as a representative example of designing the functionality of the composite clusters. Organometallic vanadium-benzene forms a one dimensional sandwich structure showing ferromagnetic behaviors and anomalously large HOMO-LUMO gap differences of two spin orbitals, which can be regarded as spin-filter components for cluster-based spintronic devices. Caged clusters of aluminum (Al) are well stabilized both geometrically and electronically at Al{sub 12}X, behaving as a “superatom”.

  4. Hartree-Fock Cluster Study of Interstitial Transition Metals in Silicon

    NARCIS (Netherlands)

    Broer, R.; Aissing, G.; Nieuwpoort, W.C.; Feiner, L.F.

    1986-01-01

    Results are presented of a Hartree-Fock cluster study of interstitial Ti, V, Cr, and Mn impurities in silicon. A Si10 cluster models the nearest Si atoms around a tetrahedral interstitial site in crystalline Si. The dangling bonds of the Si atoms are saturated by hydrogens. The effect of the Si core

  5. Cluster Plasmonics: Dielectric and Shape Effects on DNA-Stabilized Silver Clusters.

    Science.gov (United States)

    Copp, Stacy M; Schultz, Danielle; Swasey, Steven M; Faris, Alexis; Gwinn, Elisabeth G

    2016-06-01

    This work investigates the effects of dielectric environment and cluster shape on electronic excitations of fluorescent DNA-stabilized silver clusters, AgN-DNA. We first establish that the longitudinal plasmon wavelengths predicted by classical Mie-Gans (MG) theory agree with previous quantum calculations for excitation wavelengths of linear silver atom chains, even for clusters of just a few atoms. Application of MG theory to AgN-DNA with 400-850 nm cluster excitation wavelengths indicates that these clusters are characterized by a collective excitation process and suggests effective cluster thicknesses of ∼2 silver atoms and aspect ratios of 1.5 to 5. To investigate sensitivity to the surrounding medium, we measure the wavelength shifts produced by addition of glycerol. These are smaller than reported for much larger gold nanoparticles but easily detectable due to narrower line widths, suggesting that AgN-DNA may have potential for fluorescence-reported changes in dielectric environment at length scales of ∼1 nm.

  6. Thermodynamics of confined gallium clusters

    International Nuclear Information System (INIS)

    We report the results of ab initio molecular dynamics simulations of Ga13 and Ga17 clusters confined inside carbon nanotubes with different diameters. The cluster-tube interaction is simulated by the Lennard–Jones (LJ) potential. We discuss the geometries, the nature of the bonding and the thermodynamics under confinement. The geometries as well as the isomer spectra of both the clusters are significantly affected. The degree of confinement decides the dimensionality of the clusters. We observe that a number of low-energy isomers appear under moderate confinement while some isomers seen in the free space disappear. Our finite-temperature simulations bring out interesting aspects, namely that the heat capacity curve is flat, even though the ground state is symmetric. Such a flat nature indicates that the phase change is continuous. This effect is due to the restricted phase space available to the system. These observations are supported by the mean square displacement of individual atoms, which are significantly smaller than in free space. The nature of the bonding is found to be approximately jellium-like. Finally we note the relevance of the work to the problem of single file diffusion for the case of the highest confinement. (paper)

  7. Atomic Energy Basics, Understanding the Atom Series.

    Science.gov (United States)

    Atomic Energy Commission, Oak Ridge, TN. Div. of Technical Information.

    This booklet is part of the "Understanding the Atom Series," though it is a later edition and not included in the original set of 51 booklets. A basic survey of the principles of nuclear energy and most important applications are provided. These major topics are examined: matter has molecules and atoms, the atom has electrons, the nucleus,…

  8. Argon clusters embedded in helium nanodroplets.

    Science.gov (United States)

    da Silva, Filipe Ferreira; Bartl, Peter; Denifl, Stephan; Echt, Olof; Märk, Tilmann D; Scheier, Paul

    2009-11-14

    Electron impact ionization of argon clusters embedded in helium droplets is investigated. Superior mass resolution makes it possible to distinguish between nominally isobaric cluster ions. An abundance maximum for ArHe(12)(+) is unambiguously confirmed; the spectra also prove the formation of Ar(2)He(n)(+) complexes that had been claimed to fragment into pure Ar(2)(+). Distributions of larger argon cluster ions containing up to 60 atoms closely resemble distributions observed upon electron impact or photoionization of bare argon clusters; caging and evaporative cooling provided by the helium matrix do not suffice to quench fragmentation of the nascent argon cluster ions. Intriguing abundance anomalies are observed in distributions of argon cluster ions that contain water, nitrogen or oxygen impurities. The strong abundance of Ar(55)H(2)O(+), Ar(54)O(2)(+) and Ar(54)N(2)(+) contrasts with the virtual absence of slightly larger cluster ions containing the corresponding impurities. The features are probably related to enhanced cluster ion stability upon closure of the second icosahedral shell but the difference in magic numbers (54 versus 55) and the well-known reactivity of charged argon-nitrogen complexes suggest structural differences. PMID:19851558

  9. Factorial PD-Clustering

    CERN Document Server

    Tortora, Cristina; Summa, Mireille Gettler

    2011-01-01

    Factorial clustering methods have been developed in recent years thanks to the improving of computational power. These methods perform a linear transformation of data and a clustering on transformed data optimizing a common criterion. Factorial PD-clustering is based on Probabilistic Distance clustering (PD-clustering). PD-clustering is an iterative, distribution free, probabilistic, clustering method. Factorial PD-clustering make a linear transformation of original variables into a reduced number of orthogonal ones using a common criterion with PD-Clustering. It is demonstrated that Tucker 3 decomposition allows to obtain this transformation. Factorial PD-clustering makes alternatively a Tucker 3 decomposition and a PD-clustering on transformed data until convergence. This method could significantly improve the algorithm performance and allows to work with large dataset, to improve the stability and the robustness of the method.

  10. Teach us atom structure

    International Nuclear Information System (INIS)

    This book is written to teach atom structure in very easy way. It is divided into nine chapters, which indicates what is the components of matter? when we divide matter continuously, it becomes atom, what did atom look like? particles comprised of matter is not only atom, discover of particles comprised of atom, symbol of element, various radiation, form alchemy to nuclear transmutation, shape of atom is evolving. It also has various pictures in each chapters to explain easily.

  11. Teach us atom structure

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Suh Yeon

    2006-08-15

    This book is written to teach atom structure in very easy way. It is divided into nine chapters, which indicates what is the components of matter? when we divide matter continuously, it becomes atom, what did atom look like? particles comprised of matter is not only atom, discover of particles comprised of atom, symbol of element, various radiation, form alchemy to nuclear transmutation, shape of atom is evolving. It also has various pictures in each chapters to explain easily.

  12. Nanophase materials assembled from clusters

    Energy Technology Data Exchange (ETDEWEB)

    Siegel, R.W.

    1992-02-01

    The preparation of metal and ceramic atom clusters by means of the gas-condensation method, followed by their in situ collection and consolidation under high-vacuum conditions, has recently led to the synthesis of a new class of ultrafine-grained materials. These nanophase materials, with typical average grain sizes of 5 to 50 nm and, hence, a large fraction of their atoms in interfaces, exhibit properties that are often considerably improved relative to those of conventional materials. Furthermore, their synthesis and processing characteristics should enable the design of new materials with unique properties. Some examples are ductile ceramics that can be formed and sintered to full density at low temperatures without the need for binding or sintering aids, and metals with dramatically increased strength. The synthesis of these materials is briefly described along with what is presently known of their structure and properties. Their future impact on materials science and technology is also considered.

  13. On Charged Insulated Metallic Clusters

    Science.gov (United States)

    Dietrich, K.; Garny, M.; Pomorski, K.

    We determine the wavefunctions and eigen-values of electrons bound to a positively charged mesoscopic metallic cluster covered by an insulating surface layer. The radius of the metal core and the thickness of the insulating surface layer are of the order of a couple of Ångström. We study in particular the electromagnetic decay of externally located electrons into unoccupied internally located states which exhibits a resonance behaviour. This resonance structure has the consequence that the lifetime of the "mesoscopic atoms" may vary by up to 6 orders of magnitude depending on the values of the parameters (from sec to years).

  14. Fluorescent Thiol-Derivatized Gold Clusters Embedded in Polymers

    Directory of Open Access Journals (Sweden)

    G. Carotenuto

    2013-01-01

    Full Text Available Owing to aurophilic interactions, linear and/or planar Au(I-thiolate molecules spontaneously aggregate, leading to molecular gold clusters passivated by a thiolate monolayer coating. Differently from the thiolate precursors, such cluster compounds show very intensive visible fluorescence characteristics that can be tuned by alloying the gold clusters with silver atoms or by conjugating the electronic structure of the metallic core with unsaturated electronic structures in the organic ligand through the sulphur atom. Here, the photoluminescence features of some examples of these systems are shortly described.

  15. Metallic Softness Influence on Magic Numbers of Clusters

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    The metallic softness parameter αr0 determines the structure of the cluster and governs the rule of magic numbers. Using molecular dynamic method, the stable structures and magic numbers are determined for the clusters consisting of 13 up to 147 atoms in medium range Morse potentials, which is suitable for most of metals. As the number of atoms constituting the cluster increases, the stable structures undergo transition from face-centered (FC) to edge-centered (EC) structures. The magic numbers take ones of FC series before transition and take ones of EC series after that. The transition point from FC to EC structures depends on the value of softness parameter.

  16. Photoelectron spectroscopy of boron aluminum hydride cluster anions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Haopeng; Zhang, Xinxing; Ko, Yeon Jae; Gantefoer, Gerd; Bowen, Kit H., E-mail: kbowen@jhu.edu, E-mail: kiran@mcneese.edu [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Li, Xiang [Center for Space Science and Technology, University of Maryland–Baltimore County, Baltimore, Maryland 21250 (United States); Kiran, Boggavarapu, E-mail: kbowen@jhu.edu, E-mail: kiran@mcneese.edu [Department of Chemistry and Physics, McNeese State University, Lake Charles, Louisiana 70609 (United States); Kandalam, Anil K. [Department of Physics, West Chester University, West Chester, Pennsylvania 19383 (United States)

    2014-04-28

    Boron aluminum hydride clusters are studied through a synergetic combination of anion photoelectron spectroscopy and density functional theory based calculations. Boron aluminum hydride cluster anions, B{sub x}Al{sub y}H{sub z}{sup −}, were generated in a pulsed arc cluster ionization source and identified by time-of-flight mass spectrometry. After mass selection, their photoelectron spectra were measured by a magnetic bottle-type electron energy analyzer. The resultant photoelectron spectra as well as calculations on a selected series of stoichiometries reveal significant geometrical changes upon substitution of aluminum atoms by boron atoms.

  17. Possibilistic Exponential Fuzzy Clustering

    Institute of Scientific and Technical Information of China (English)

    Kiatichai Treerattanapitak; Chuleerat Jaruskulchai

    2013-01-01

    Generally,abnormal points (noise and outliers) cause cluster analysis to produce low accuracy especially in fuzzy clustering.These data not only stay in clusters but also deviate the centroids from their true positions.Traditional fuzzy clustering like Fuzzy C-Means (FCM) always assigns data to all clusters which is not reasonable in some circumstances.By reformulating objective function in exponential equation,the algorithm aggressively selects data into the clusters.However noisy data and outliers cannot be properly handled by clustering process therefore they are forced to be included in a cluster because of a general probabilistic constraint that the sum of the membership degrees across all clusters is one.In order to improve this weakness,possibilistic approach relaxes this condition to improve membership assignment.Nevertheless,possibilistic clustering algorithms generally suffer from coincident clusters because their membership equations ignore the distance to other clusters.Although there are some possibilistic clustering approaches that do not generate coincident clusters,most of them require the right combination of multiple parameters for the algorithms to work.In this paper,we theoretically study Possibilistic Exponential Fuzzy Clustering (PXFCM) that integrates possibilistic approach with exponential fuzzy clustering.PXFCM has only one parameter and not only partitions the data but also filters noisy data or detects them as outliers.The comprehensive experiments show that PXFCM produces high accuracy in both clustering results and outlier detection without generating coincident problems.

  18. A computational investigation of boron-doped chromium and chromium clusters by density functional theory

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The geometries,stabilities and electronic properties of Crn and CrnB(n=2-9) clusters have been systematically investigated by density functional theory.The results suggest that the lowest energy structures for CrnB clusters can be obtained by substituting one Cr atom in Crn+1 clusters with B atom.The geometries of CrnB clusters are similar to that of Crn+1 clusters except for local structural distortion.The second-order difference and fragmentation energy show Cr4,Cr6,Cr8,Cr3B,Cr5B and Cr8B cluster are the most stable among these studied clusters.The impurity B increases the stabilities of chromium cluster.When B is doped on the Crn clusters,cluster geometry does dominate positive role in enhancing their stability.The doped B atom does not change the coupling way of the Cr site in Crn clusters,but breaks the symmetry and the Cr atoms are no longer equivalent.The doped B atom increases the total magnetic moments of Crn in most cases.

  19. Atomic phase diagram

    Institute of Scientific and Technical Information of China (English)

    LI Shichun

    2004-01-01

    Based on the Thomas-Fermi-Dirac-Cheng model, atomic phase diagram or electron density versus atomic radius diagram describing the interaction properties of atoms of different kinds in equilibrium state is developed. Atomic phase diagram is established based on the two-atoms model. Besides atomic radius, electron density and continuity condition for electron density on interfaces between atoms, the lever law of atomic phase diagram involving other physical parameters is taken into account, such as the binding energy, for the sake of simplicity.

  20. Photonic, Electronic and Atomic Collisions

    Science.gov (United States)

    Fainstein, Pablo D.; Lima, Marco Aurelio P.; Miraglia, Jorge E.; Montenegro, Eduardo C.; Rivarola, Roberto D.

    2006-11-01

    Plenary. Electron collisions - past, present and future / J. W. McConkey. Collisions of slow highly charged ions with surfaces / J. Burgdörfer ... [et al.]. Atomic collisions studied with "reaction-microscopes" / R. Moshammer ... [et al.]. Rydberg atoms: a microscale laboratory for studying electron-molecule tnteractions / F. B. Dunning -- Collisions involvintg photons. Quantum control of photochemical reaction dynamics and molecular functions / M. Yamaki ... [et al.]. Manipulating and viewing Rydberg wavepackets / R. R. Jones. Angle-resolved photoelectrons as a probe of strong-field interactions / M. Vrakking. Ultracold Rydberg atoms in a structured environment / I. C. H. Liu and J. M. Rost. Synchrotron-radiation-based recoil ion momentum spectroscopy of laser cooled and trapped cesium atoms / L. H. Coutinho. Reconstruction of attosecond pulse trains / Y. Mairesse ... [et al.]. Selective excitation of metastable atomic states by Femto- and attosecond laser pulses / A. D. Kondorskiy. Accurate calculations of triple differential cross sections for double photoionization of the hygrogen molecule / W. Vanroose ... [et al.]. Double and triple photoionization of Li and Be / J. Colgan, M. S. Pindzola and F. Robicheaux. Few/many body dynamics in strong laser fields / J. Zanghellini and T. Brabec. Rescattering-induced effects in electron-atom scattering in the presence of a circularly polarized laser field / A. V. Flegel ... [et al.]. Multidimensional photoelectron spectroscopy / P. Lablanquie ... [et al.]. Few photon and strongly driven transitions in the XUV and beyond / P. Lambropoulos, L. A. A. Nikolopoulos and S. I. Themelis. Ionization dynamics of atomic clusters in intense laser pulses / U. Saalmann and J. M. Rost. On the second order autocorrelation of an XUV attosecond pulse train / E. P. Benis ... [et al.]. Evidence for rescattering in molecular dissociation / I. D. Williams ... [et al.]. Photoionizing ions using synchrotron radiation / R. Phaneuf. Photo double

  1. Local structure changes of Cu55 cluster during heating

    Institute of Scientific and Technical Information of China (English)

    Zhang Lin; Zhang Cai-Bei; Qi Yang

    2007-01-01

    The structural relaxation of a cluster containing 55 atoms at elevated temperatures is simulated by molecular dynamics. The interatomic interactions are given by using the embedded atom method (EAM) potential. By decomposing the peaks of the radial distribution functions (RDFs) according to the pair analysis technique, the local structural patterns are identified for this cluster. During increasing temperature, structural changes of different shells determined by atom density profiles result in an abrupt increase in internal energy. The simulations show how local structural changes can strongly cause internal energy to change accordingly.

  2. Magnetic Properties of Iron Clusters in Silver

    Energy Technology Data Exchange (ETDEWEB)

    Elzain, M., E-mail: elzain@squ.edu.om; Al Rawas, A.; Yousif, A.; Gismelseed, A.; Rais, A.; Al-Omari, I.; Bouziane, K. [College of Science, Department of Physics (Oman); Widatallah, H. [Khartoum University, Department of Physics, Faculty of Science (Sudan)

    2004-12-15

    The discrete variational method is used to study the effect of interactions of iron impurities on the magnetic moments, hyperfine fields and isomer shifts at iron sites in silver. We study small clusters of iron atoms as they grow to form FCC phase that is coherent with the silver lattice. The effects of the lattice relaxation and the ferromagnetic and antiferromagnetic couplings are also considered. When Fe atoms congregate around a central Fe atom in an FCC arrangement under ferromagnetic coupling, the local magnetic moment and the contact charge density at the central atom hardly change as the cluster builds up, whereas the hyperfine field increases asymptotically as the number of Fe nearest neighbors increases. Introduction of antiferromagnetic coupling has minor effect on the local magnetic moments and isomer shifts, however it produces large reduction in the hyperfine field. The lattice relaxation of the surrounding Fe atoms towards a BCC phase around a central Fe atom leads to reduction in the magnetic moment accompanied by increase in the magnetic hyperfine field.

  3. On Universality in Sputtering Yields Due to Cluster Bombardment.

    Science.gov (United States)

    Paruch, Robert J; Garrison, Barbara J; Mlynek, Maksymilian; Postawa, Zbigniew

    2014-09-18

    Molecular dynamics simulations, in which atomic and molecular solids are bombarded by Arn (n = 60-2953) clusters, are used to explain the physics that underlie the "universal relation" of the sputtering yield Y per cluster atom versus incident energy E per cluster atom (Y/n vs E/n). We show that a better representation to unify the results is Y/(E/U0) versus (E/U0)/n, where U0 is the sample cohesive energy per atom or molecular equivalent, and the yield Y is given in the units of atoms or molecular equivalents for atomistic and molecular solids, respectively. In addition, we identified a synergistic cluster effect. Specifically, for a given (E/U0)/n value, larger clusters produce larger yields than the yields that are only proportional to the cluster size n or equivalently to the scaled energy E/U0. This synergistic effect can be described in the high (E/U0)/n regime as scaling of Y with (E/U0)(α), where α > 1.

  4. Cold Matter Assembled Atom-by-Atom

    CERN Document Server

    Endres, Manuel; Keesling, Alexander; Levine, Harry; Anschuetz, Eric R; Krajenbrink, Alexandre; Senko, Crystal; Vuletic, Vladan; Greiner, Markus; Lukin, Mikhail D

    2016-01-01

    The realization of large-scale fully controllable quantum systems is an exciting frontier in modern physical science. We use atom-by-atom assembly to implement a novel platform for the deterministic preparation of regular arrays of individually controlled cold atoms. In our approach, a measurement and feedback procedure eliminates the entropy associated with probabilistic trap occupation and results in defect-free arrays of over 50 atoms in less than 400 ms. The technique is based on fast, real-time control of 100 optical tweezers, which we use to arrange atoms in desired geometric patterns and to maintain these configurations by replacing lost atoms with surplus atoms from a reservoir. This bottom-up approach enables controlled engineering of scalable many-body systems for quantum information processing, quantum simulations, and precision measurements.

  5. Theoretical study on Fe-Al clusters:geometric structure,bonding law and electronic structures

    Institute of Scientific and Technical Information of China (English)

    CHEN Shougang; YIN Yansheng; WANG Daoping; LU Yao

    2004-01-01

    Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrAl clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of Al atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, but also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results.

  6. Size-dependent mobility of gold nano-clusters during growth on chemically modified graphene

    Energy Technology Data Exchange (ETDEWEB)

    Bell, Gavin R., E-mail: gavin.bell@warwick.ac.uk; Dawson, Peter M.; Pandey, Priyanka A.; Wilson, Neil R. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom); Mulheran, Paul A. [Department of Chemical and Process Engineering, University of Strathclyde, James Weir Building, 75 Montrose St., Glasgow G1 1XJ (United Kingdom)

    2014-01-01

    Gold nano-clusters were grown on chemically modified graphene by direct sputter deposition. Transmission electron microscopy of the nano-clusters on these electron-transparent substrates reveals an unusual bimodal island size distribution (ISD). A kinetic Monte Carlo model of growth incorporating a size-dependent cluster mobility rule uniquely reproduces the bimodal ISD, providing strong evidence for the mobility of large clusters during surface growth. The cluster mobility exponent of −5/3 is consistent with cluster motion via one-dimensional diffusion of gold atoms around the edges of the nano-clusters.

  7. Size-dependent mobility of gold nano-clusters during growth on chemically modified graphene

    Directory of Open Access Journals (Sweden)

    Gavin R. Bell

    2014-01-01

    Full Text Available Gold nano-clusters were grown on chemically modified graphene by direct sputter deposition. Transmission electron microscopy of the nano-clusters on these electron-transparent substrates reveals an unusual bimodal island size distribution (ISD. A kinetic Monte Carlo model of growth incorporating a size-dependent cluster mobility rule uniquely reproduces the bimodal ISD, providing strong evidence for the mobility of large clusters during surface growth. The cluster mobility exponent of −5/3 is consistent with cluster motion via one-dimensional diffusion of gold atoms around the edges of the nano-clusters.

  8. Management of cluster headache

    DEFF Research Database (Denmark)

    Tfelt-Hansen, Peer C; Jensen, Rigmor H

    2012-01-01

    and agitation. Patients may have up to eight attacks per day. Episodic cluster headache (ECH) occurs in clusters of weeks to months duration, whereas chronic cluster headache (CCH) attacks occur for more than 1 year without remissions. Management of cluster headache is divided into acute attack treatment...

  9. Seniority-based coupled cluster theory

    CERN Document Server

    Henderson, Thomas M; Stein, Tamar; Scuseria, Gustavo E

    2014-01-01

    Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling of such calculations remains combinatorial with system size. Pair coupled cluster doubles (pCCD) is very successful in reproducing DOCI energetically, but can do so with low polynomial scaling ($N^3$, disregarding the two-electron integral transformation from atomic to molecular orbitals). We show here several examples illustrating the success of pCCD in reproducing both the DOCI energy and wave function, and show how this success frequently comes about. What DOCI and pCCD lack are an effective treatment of dynamic correlations, which we here add by including higher-seniority cluster amplitudes which are excluded from pCCD. This frozen pair coupled cluster approach is comparable in cost to traditional closed-shell coupled cluster methods with results that are competitive fo...

  10. A simulation of the cluster structures in Ge-Se vitreous chalcogenide semiconductors

    OpenAIRE

    Gurin, V.; Shpotyuk, O.; Boyko, V

    2013-01-01

    A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level with effective core potentials for Ge and Se atoms for the clusters of different composition reveal their relative stability and optical properties.

  11. Molecular Dynamics Simulation of Icosahedral Transformations in Solid Cu-Co Clusters

    Institute of Scientific and Technical Information of China (English)

    LI Guo-Jian; WANG Qiang; LIU Tie; LI Dong-Gang; LU Xiao; HE Ji-Cheng

    2009-01-01

    We study the icosahedral transformations of solid Cu-Co clusters with different initial configurations by using molecular dynamics with the embedded atom method.It is found that the formation of symmetric icosahedral cluster is strongly related to the atomic number and initial configuration.The transformation originates from the surface into the interior of the cluster and is a structural change which is rapid and diffusionless.The icosahedral clusters with any composition and configuration,such as core-shell or three-shell cluster,can be prepared by the means of solid-solid phase transition in bimetallic dusters.

  12. Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters

    DEFF Research Database (Denmark)

    Li, Lin; Larsen, Ask Hjorth; Romero, Nichols A.;

    2012-01-01

    . We find that the surface catalytic properties of the clusters converge to the single crystal limit for clusters with as few as 147 atoms (1.6 nm). Recently published results for gold (Au) clusters showed analogous convergence with size. However, this convergence happened at larger sizes, because...

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

    Science.gov (United States)

    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.

  14. Atomic model of liquid pure Fe

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Using a θ-θX-ray diffractometer, the liquid structure of pure Fewas investigated and the diffraction intensity, structure factor, pair distribution function as well as the coordination number and atomic distance were obtained. The experimental results showed that there was also a pre-peak on the curve of the structure factor of liquid pure Fe. The pre-peak is a mark of medium-range order in melts. According to the characteristics of pre-peak, an atomic model of liquid pure Fe is constructed, namely, the structure of liquid pure Fe is a combination of clusters consisting of bcc cells with shared vertexes and other atoms with random dense atom distribution.

  15. Graded cluster algebras

    OpenAIRE

    Grabowski, Jan

    2015-01-01

    In the cluster algebra literature, the notion of a graded cluster algebra has been implicit since the origin of the subject. In this work, we wish to bring this aspect of cluster algebra theory to the foreground and promote its study. We transfer a definition of Gekhtman, Shapiro and Vainshtein to the algebraic setting, yielding the notion of a multi-graded cluster algebra. We then study gradings for finite type cluster algebras without coefficients, giving a full classification. Translating ...

  16. Laser-induced reconstruction of Ag clusters in helium droplets

    Science.gov (United States)

    Gomez, Luis F.; O'Connell, Sean M. O.; Jones, Curtis F.; Kwok, Justin; Vilesov, Andrey F.

    2016-09-01

    Silver clusters were assembled in helium droplets of different sizes ranging from 105 to 1010 atoms. The absorption of the clusters was studied upon laser irradiation at 355 nm and 532 nm, which is close to the plasmon resonance maximum in spherical Ag clusters and in the range of the absorption of the complex, branched Ag clusters, respectively. The absorption of the pulsed (7 ns) radiation at 532 nm shows some pronounced saturation effects, absent upon the continuous irradiation. This phenomenon has been discussed in terms of the melting of the complex Ag clusters at high laser fluence, resulting in a loss of the 532 nm absorption. Estimates of the heat transfer also indicate that a bubble may be formed around the hot cluster at high fluences, which may result in ejection of the cluster from the droplet, or disintegration of the droplet entirely.

  17. Photoionization profiles of metal clusters and the Fowler formula

    CERN Document Server

    Prem, Abhinav; 10.1103/PhysRevA.85.025201

    2012-01-01

    Metal cluster ionization potentials are important characteristics of these "artificial atoms," but extracting these quantities from cluster photoabsorption spectra, especially in the presence of thermal smearing, remains a big challenge. Here we demonstrate that the classic Fowler theory of surface photoemission does an excellent job of fitting the photoabsorption profile shapes of neutral In_{n=3-34} clusters [Wucher et al., New J. Phys. 10, 103007 (2008)]. The deduced ionization potentials extrapolate precisely to the bulk work function, and the internal cluster temperatures are in close agreement with values expected for an ensemble of freely evaporating clusters. Supplementing an earlier application to potassium clusters, these results suggest that the Fowler formalism, which is straightforward and physical, may be of significant utility in metal cluster spectroscopy. It is hoped also that the results will encourage a comprehensive theoretical analysis of the applicability of bulk-derived models to cluste...

  18. Ground state structures and properties of small hydrogenated silicon clusters

    Indian Academy of Sciences (India)

    R Prasad

    2003-01-01

    We present results for ground state structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.

  19. Catalysis applications of size-selected cluster deposition.

    Energy Technology Data Exchange (ETDEWEB)

    Vajda, Stefan; White, Michael G.

    2015-12-01

    In this Perspective, we review recent studies of size-selected cluster deposition for catalysis applications performed at the U.S. DOE National Laboratories, with emphasis on work at Argonne National Laboratory (ANL) and Brookhaven National Laboratory (BNL). The focus is on the preparation of model supported catalysts in which the number of atoms in the deposited clusters is precisely controlled using a combination of gas-phase cluster ion sources, mass spectrometry, and soft-landing techniques. This approach is particularly effective for investigations of small nanoclusters, 0.5-2 nm (<200 atoms), where the rapid evolution of the atomic and electronic structure makes it essential to have precise control over cluster size. Cluster deposition allows for independent control of cluster size, coverage, and stoichiometry (e.g., the metal-to-oxygen ratio in an oxide cluster) and can be used to deposit on any substrate without constraints of nucleation and growth. Examples are presented for metal, metal oxide, and metal sulfide cluster deposition on a variety of supports (metals, oxides, carbon/diamond) where the reactivity, cluster-support electronic interactions, and cluster stability and morphology are investigated. Both UHV and in situ/operando studies are presented that also make use of surface-sensitive X-ray characterization tools from synchrotron radiation facilities. Novel applications of cluster deposition to electrochemistry and batteries are also presented. This review also highlights the application of modern ab initio electronic structure calculations (density functional theory), which can essentially model the exact experimental system used in the laboratory (i.e., cluster and support) to provide insight on atomic and electronic structure, reaction energetics, and mechanisms. As amply demonstrated in this review, the powerful combination of atomically precise cluster deposition and theory is able to address fundamental aspects of size-effects, cluster

  20. Size-selected Au clusters deposited on SiO2/Si: Stability of clusters under ambient pressure and elevated temperatures

    International Nuclear Information System (INIS)

    This study examined the oxidation and reduction behavior of mass-selected Au clusters consisting of 2-13 atoms deposited on silica. An atomic oxygen environment was used for the oxidation of Au. X-ray photoelectron spectroscopy (XPS) was used to identify Au(III) and Au(O). Au5, Au7 and Au13 clusters deposited on the as-prepared SiO2/Si substrates were highly inert towards oxidation, whereas the other clusters could be oxidized, i.e. the chemical property drastically changed with the number of atoms in a cluster. The size-selectivity in chemical reactivity remained unchanged upon air-exposure. The chemical properties of the deposited Au clusters were unchanged after annealing at 250 deg. C. Annealing at higher temperatures caused structural changes to the surface, as determined by the oxidation behavior. XPS of the deposited Au clusters upon annealing indicated charge transfer from Au to silica.

  1. Research briefing on selected opportunities in atomic, molecular, and optical sciences

    International Nuclear Information System (INIS)

    This report discusses research on the following topics: The Laser-Atom Revolution; Controlling Dynamical Pathways; Nonclassical States of Light; Transient States of Atomic Systems; New Light Generation and Handling; Clusters; Atomic Physics at User Facilities; and Impacts of AMO Sciences on Modern Technologies

  2. MULTIPHOTON IONIZATION OF ATOMS

    OpenAIRE

    Mainfray, G.

    1985-01-01

    Multiphoton ionization of one-electron atoms, such as atomic hydrogen and alkaline atoms, is well understood and correctly described by rigorous theoretical models. The present paper will be devoted to collisionless multiphoton ionization of many-electron atoms as rare gases. It induces removal of several electrons and the production of multiply charged ions. Up to Xe5+ ions are produced in Xe atoms. Doubly charged ions can be produced, either by simultaneous excitation of two electrons, or b...

  3. Stable atomic hydrogen: Polarized atomic beam source

    International Nuclear Information System (INIS)

    We have carried out experiments with stable atomic hydrogen with a view to possible applications in polarized targets or polarized atomic beam sources. Recent results from the stabilization apparatus are described. The first stable atomic hydrogen beam source based on the microwave extraction method (which is being tested ) is presented. The effect of the stabilized hydrogen gas density on the properties of the source is discussed. (orig.)

  4. Surface reconstruction precursor to melting in Au309 clusters

    Directory of Open Access Journals (Sweden)

    Fuyi Chen

    2011-09-01

    Full Text Available The melting of gold cluster is one of essential properties of nanoparticles and revisited to clarify the role played by the surface facets in the melting transition by molecular dynamics simulations. The occurrence of elaborate surface reconstruction is observed using many-body Gupta potential as energetic model for 309-atom (2.6 nm decahedral, cuboctahedral and icosahedral gold clusters. Our results reveal for the first time a surface reconstruction as precursor to the melting transitions. The surface reconstruction lead to an enhanced melting temperature for (100 faceted decahedral and cuboctahedral cluster than (111 faceted icosahedral gold cluster, which form a liquid patch due to surface vacancy.

  5. Electronic and Magnetic Properties of Small Iridium Clusters

    Institute of Scientific and Technical Information of China (English)

    KUANG Xiang-jun

    2004-01-01

    The electronic and magnetic properties of small IrN clusters (N=5, 6, 9, 13, and 19 ) are studied by using the discrete-variational local-spin-density-functional method. The equilibrium bond length in the chosen geometry for IrN clusters are determined and show bond contraction compared with the bulk interatomic spacing. The clusters with magnetic ground state have ferromagnetic interaction and their average magnetic moment per atom has a complex size dependence. At last, the reactivity of IrN clusters toward H2, N2 and CO molecules is predicted.

  6. Supported silver clusters as nanoplasmonic transducers for protein sensing

    DEFF Research Database (Denmark)

    Fojan, Peter; Hanif, Muhammad; Bartling, Stephen;

    2015-01-01

    to quartz and functionalization of cluster surfaces for antibody coupling are the key issues for cluster stability and protein detection. Focus was put on these tasks and the processes have been optimised. In particular, conditions for coupling of the antibodies to the clusters are developed providing...... an enhancement of the plasmon absorption band used for the detection. Atomic force microscopy study allows to suggest that immobilisation of antibodies on silver clusters has been achieved, thus giving a possibility to incubate and detect an antigen of interest. Hence, by applying the developed preparation...

  7. Determining the properties of gas-phase clusters

    Science.gov (United States)

    Hopkins, W. Scott

    2015-11-01

    As our understanding of clusters has improved, we have found that rather than being models for surface and condensed phase phenomena, clusters often display chemical and physical properties that are quite distinct from those of their atomic constituents or associated bulk materials. Indeed, identifying and utilising the unique properties of dimensionally confined species is a major theme in nanotechnology. Consequently, numerous experimental and computational methods have been employed to investigate the structures and properties of cluster systems. In this article, the techniques of infrared multiple photon dissociation and differential mobility spectrometry are discussed using the examples of [Ag.B12F12]- and tetraalkylammonium/solvent ionic clusters, respectively.

  8. Density functional study on structural and electronic properties of bimetallic gold-yttrium clusters: comparison with pure gold and yttrium clusters

    Institute of Scientific and Technical Information of China (English)

    Mao Hua-Ping; Wang Hong-Yan; Sheng Yong

    2008-01-01

    Employing first-principles methods, based on the density functional theory, this paper investigates the ground state geometric and electronic properties of pure gold clusters, pure yttrium clusters and gold clusters doped each with one yttrium atom. It is shown that the average bond lengths in the Aun-lY(n ≤9) bimetallic clusters are shorter than those in the corresponding pure gold and yttrium clusters. The most stable isomers of the yttrium-doped gold clusters tend to equally delocalize valence s, p and d electrons of the constituent atoms over the entire structure. The Y atom has maximum number of neighbouring Au atom, which tends to be energetically favourable in the lowest-energy equilibrium structures, because the Au-Y bond is stronger than the Au-Au bond. The three-dimensional isomers of Aun-1Y structures are found in an early appearance starting at n=5 (Au4Y). Calculated vertical ionization potential and electron affinities as a function of the cluster size show odd-even oscillatory behaviour, and resemble pure gold clusters. However, one of the most striking feature of pure yttrium clusters is the absence of odd-even alternation, in agreement with mass spectrometric observations. The HOMO-LUMO gap of Au3Y is the biggest in all the doped Aun-1Y(n≤9) bimetallic clusters.

  9. New projectiles: multicharged metal clusters and biopolymers

    International Nuclear Information System (INIS)

    Metal clusters and molecules are the one mean to realize simultaneous impacts of several atoms on a reduced surface(∼100A). The interaction characteristics is the non-linearity of energy deposition; the perturbation that the cluster produces, is above than the sum of the perturbation induced by its components, taken separately. The purpose of ORION project is to accelerate these new projectiles at ORSAY Tandem. The considered mass range is from 100 Daltons to 100 000 Daltons and energy range from MeV to GeV

  10. Molybdenum iodide cluster anion Mo4I112-. A new cluster type structurally related to the Mo6I84+ octahedral cluster

    International Nuclear Information System (INIS)

    Crystalline [(n-Bu)4N]2Mo4I11 has been prepared in high yield. Synthesis is described elsewhere. From data obtained at -750C with MoK α-radiation, the cell parameters are a = 19.99(3), b = 12.49(3), c = 23.67(2)A; α = 89.89(6), β = 105.80(5), and γ = 90.27(8)A; z = 4, P1-. The structure is described from two perspectives. (1) It is viewed as a severely distorted tetrahedral cluster of molybdenum atoms bridged on two faces by triply bridging iodine atoms, and on five edges by doubly bridging iodine atoms. The coordination sphere of each Mo atom is completed by one bond attached to a terminal I atom so that each metal atom attains the coordination number 8- by bonding to five I atoms and three Mo atoms. The anion has approximate C/sub 2v/ symmetry. Bond lengths and bond angles are included. (2) The structure may also be considered to be a fragment of the octahedral cluster Mo6X84+ by removing two adjacent Mo atoms from the Mo6 octahedron and one I atom from the I8 cube. The I atom remaining on the cube edge adjacent to the positions of the two removed Mo atoms is then shifted to the midpoint of that edge, and becomes the unique atom which bridges the long Mo-Mo bond. Bond lengths are compared with compounds which exhibit similar structure

  11. What Makes Clusters Decline?

    DEFF Research Database (Denmark)

    Østergaard, Christian Richter; Park, Eun Kyung

    2015-01-01

    Most studies on regional clusters focus on identifying factors and processes that make clusters grow. However, sometimes technologies and market conditions suddenly shift, and clusters decline. This paper analyses the process of decline of the wireless communication cluster in Denmark....... The longitudinal study on the high-tech cluster reveals that technological lock-in and exit of key firms have contributed to decline. Entrepreneurship has a positive effect on the cluster’s adaptive capabilities, while multinational companies have contradicting effects by bringing in new resources to the cluster...

  12. Atomic many-body theory

    Energy Technology Data Exchange (ETDEWEB)

    Lindgren, I.; Morrison, J.

    1982-01-01

    The unified description of atomic theory provided in this book bridges the gap between elementary books on quantum mechanics and present-day research in the field. Angular-momentum theory and the Hartree-Fock model are developed systematically and then applied to a number of physical problems. The treatment of many-body theory which then follows is based on a general form of the Rayleigh-Schroedinger perturbation theory, applicable to open-shell as well as closed-shell systems. The presentation in the book is based largely on graphical methods. Angular momentum graphs are used to represent the coupling between the spin and orbital angular momenta of the electrons, and the different terms in the perturbation expansion are expressed by means of 'Feynman-like' - or Goldstone - diagrams. These diagrams are evaluated using the angular-momentum graphs developed in the early part of the book. The formalism is applied to a number of problems in atomic physics, such as the electron-correlation energy, the electrostatic term structure and the spin-orbit and hyperfine interactions. The final chapter deals with the exp(S) or coupled-cluster formalism in the pair approximation, which appears to be the most promising approach for accurate calculations of the structure of real atomic and molecular systems.

  13. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    2000-01-01

    This fifth volume of the successful series Advances in Atomic Spectroscopy continues to discuss and investigate the area of atomic spectroscopy.It begins with a description of the use of various atomic spectroscopic methods and applications of speciation studies in atomic spectroscopy. The emphasis is on combining atomic spectroscopy with gas and liquid chromatography. In chapter two the authors describe new developments in tunable lasers and the impact they will have on atomic spectroscopy. The traditional methods of detection, such as photography and the photomultiplier, and how they are being replaced by new detectors is discussed in chapter three. The very active area of glow discharge atomic spectrometry is presented in chapter four where, after a brief introduction and historical review, the use of glow discharge lamps for atomic spectroscopy and mass spectrometry are discussed. Included in this discussion is geometry and radiofrequency power. The future of this source in atomic spectroscopy is also dis...

  14. Atomic and molecular manipulation

    CERN Document Server

    Mayne, Andrew J

    2011-01-01

    Work with individual atoms and molecules aims to demonstrate that miniaturized electronic, optical, magnetic, and mechanical devices can operate ultimately even at the level of a single atom or molecule. As such, atomic and molecular manipulation has played an emblematic role in the development of the field of nanoscience. New methods based on the use of the scanning tunnelling microscope (STM) have been developed to characterize and manipulate all the degrees of freedom of individual atoms and molecules with an unprecedented precision. In the meantime, new concepts have emerged to design molecules and substrates having specific optical, mechanical and electronic functions, thus opening the way to the fabrication of real nano-machines. Manipulation of individual atoms and molecules has also opened up completely new areas of research and knowledge, raising fundamental questions of "Optics at the atomic scale", "Mechanics at the atomic scale", Electronics at the atomic scale", "Quantum physics at the atomic sca...

  15. Cluster-enhanced sparse approximation of overlapping ultrasonic echoes.

    Science.gov (United States)

    Mor, Etai; Aladjem, Mayer; Azoulay, Amnon

    2015-02-01

    Ultrasonic pulse-echo methods have been used extensively in non-destructive testing of layered structures. In acoustic measurements on thin layers, the resulting echoes from two successive interfaces overlap in time, making it difficult to assess the individual echo parameters. Over the last decade sparse approximation methods have been extensively used to address this issue. These methods employ a large dictionary of elementary functions (atoms) and attempt to select the smallest subset of atoms (sparsest approximation) that represent the ultrasonic signal accurately. In this paper we propose the cluster-enhanced sparse approximation (CESA) method for estimating overlapping ultrasonic echoes. CESA is specifically adapted to deal with a large number of signals acquired during an ultrasonic scan. It incorporates two principal algorithms. The first is a clustering algorithm, which divides a set of signals comprising an ultrasonic scan into groups of signals that can be approximated by the same set of atoms. The second is a two-stage iterative algorithm, which alternates between update of the atoms associated with each cluster, and re-clustering of the signals according to the updated atoms. Because CESA operates on clusters of signals, it achieves improved results in terms of approximation error and computation time compared with conventional sparse methods, which operate on each signal separately. The superior ability of CESA to approximate highly overlapping ultrasonic echoes is demonstrated through simulation and experiments on adhesively bonded structures. PMID:25643086

  16. Doping and cluster formation in diamond

    KAUST Repository

    Schwingenschlögl, Udo

    2011-09-09

    Introducing a cluster formation model, we provide a rational fundamental viewpoint for the difficulty to achieve n-type dopeddiamond. We argue that codoping is the way forward to form appropriately doped shallow regions in diamond and other forms of carbon such as graphene. The electronegativities of the codopants are an important design criterion for the donor atom to efficiently donate its electron. We propose that the nearest neighbour codopants should be of a considerably higher electronegativity compared to the donor atom. Codoping strategies should focus on phosphorous for which there are a number of appropriate codopants.

  17. Cluster processes in gases and plasmas

    CERN Document Server

    Smirnov, Boris M

    2009-01-01

    Boris M. Smirnov received his Ph.D. in physics from Leningrad State University in 1968. After working in different research positions, he finally accepted a post as head of one of the divisions of the Institute for High Temperatures at the Russian Academy of Sciences in Moscow in 1986. Professor Smirnov is the author and co-author of approximately 50 books as well as 400 research articles in plasma physics, atomic physics, and atomic clusters. He is Vice Chairman of the National Council for Low Temperature Plasma and Chairman ofa Section on Elementary Processes in Plasma. Professor Smirnov`s r

  18. Infrared Multiple Photon Dissociation Spectroscopy Of Metal Cluster-Adducts

    Science.gov (United States)

    Cox, D. M.; Kaldor, A.; Zakin, M. R.

    1987-01-01

    Recent development of the laser vaporization technique combined with mass-selective detection has made possible new studies of the fundamental chemical and physical properties of unsupported transition metal clusters as a function of the number of constituent atoms. A variety of experimental techniques have been developed in our laboratory to measure ionization threshold energies, magnetic moments, and gas phase reactivity of clusters. However, studies have so far been unable to determine the cluster structure or the chemical state of chemisorbed species on gas phase clusters. The application of infrared multiple photon dissociation IRMPD to obtain the IR absorption properties of metal cluster-adsorbate species in a molecular beam is described here. Specifically using a high power, pulsed CO2 laser as the infrared source, the IRMPD spectrum for methanol chemisorbed on small iron clusters is measured as a function of the number of both iron atoms and methanols in the complex for different methanol isotopes. Both the feasibility and potential utility of IRMPD for characterizing metal cluster-adsorbate interactions are demonstrated. The method is generally applicable to any cluster or cluster-adsorbate system dependent only upon the availability of appropriate high power infrared sources.

  19. Electronic and magnetic properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    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.

  20. Atomic Physics 15: Proceedings of the Fifteenth International Conference on Atomic Physics.

    Science.gov (United States)

    van Linden van den Heuvell, H. B.; Walraven, J. T. M.; Reynolds, M. W.

    1997-07-01

    The Table of Contents for the full book PDF is as follows: * Preface * Generation of a "Schrödinger cat" of radiation and observation of its decoherence * Synthesis of entangled states and quantum computing * Entangled states of atomic ions for quantum metrology and computation * Entanglement and indistinguishability: Coherence experiments with photon pairs and triplets * Atom optics as a testing ground for quantum chaos * Coherent ultra-bright XUV lasers and harmonics * Hollow atoms * Interdisciplinary experiments with polarized noble gases * The creation and study of Bose-Einstein condensation in a cold alkali vapor * oscopic quantum phenomena in trapped Bose-condensed gases * Doppler-free spectroscopy of trapped atomic hydrogen * QED and the ground state of helium * Towards coherent atomic samples using laser cooling * Bose-Einstein condensation of a weakly-interacting gas * Zeeman and his contemporaries: Dutch physics around 1900 * Zeeman's great discovery * The Zeeman effect: A tool for atom manipulation * The Zeeman effect a century later: New insights into classical physics * QED effects in few-electron high-Z systems * Lamb shift experiments on high-Z one- and two-electron systems * Fundamental constants of nature * Response of atoms in photonic lattices * Hydrogen-like systems and quantum electrodynamics * New experiments with atomic lattices bound by light * Bloch oscillations of atoms in an optical potential * Quantum decoherence and inertial sensing with atom interferometers * Quantum effects in He clusters * Atoms in super-intense radiation fields * Wave packet dynamics of excited atomic electrons in intense laser fields * Nonlinear laser-electron scattering * Comparing the antiproton and proton and progress toward cold antihydrogen * Author Index

  1. THE ORNL ATOM PROBE

    OpenAIRE

    Miller, M

    1986-01-01

    The ORNL Atom Probe is a microanalytical tool for studies in materials science. The instrument is a combination of a customized version of the vacuum system of the VG FIM-100 atom probe, an ORNL-designed microcomputer-controlled digital timing system, and a double curved CEMA Imaging Atom Probe detector. The atom probe combines four instruments into one - namely a field ion microscope, an energy compensated time-of-flight mass spectrometer, an imaging atom probe, and a pulsed laser atom probe.

  2. Optimum Metallic-Bond Scheme: A Quantitative Analysis of Mass Spectra of Sodium Clusters

    Institute of Scientific and Technical Information of China (English)

    苏长荣; 李家明

    2001-01-01

    Based on the results of the optimum metallic-bond scheme for sodium clusters, we present a quantitative analysis of the detailed features of the mass spectra of sodium clusters. We find that, in the generation of sodium clusters with various abundances, the quasi-steady processes through adding or losing a sodium atom dominate. The quasi-steady processes through adding or losing a sodium dimer are also important to understand the detailed features of mass spectra for small clusters.

  3. Mass Spectrometric Developments and a Study of Lithium Doped Silicon and Germanium Clusters.

    OpenAIRE

    Haeck, Jorg de

    2011-01-01

    Clusters, consisting of a few up to several thousands of atoms, exhibit size-dependent physical and chemical properties linking the nanoscale to bulk matter in a non-trivial way. The careful design of clusters of two different elements (binary clusters) allows the synthesis of particularly stable species with tailored properties that eventually could be used as building blocks for novel nanomaterials. However, the continuation of our experimental research of binary clusters in the gas phase o...

  4. NATO Advanced Research Workshop on Physics and Chemistry of Finite Systems : from Clusters to Crystals

    CERN Document Server

    Khanna, S; Rao, B

    1992-01-01

    Recent innovations in experimental techniques such as molecular and cluster beam epitaxy, supersonic jet expansion, matrix isolation and chemical synthesis are increasingly enabling researchers to produce materials by design and with atomic dimension. These materials constrained by sire, shape, and symmetry range from clusters containing as few as two atoms to nanoscale materials consisting of thousands of atoms. They possess unique structuraI, electronic, magnetic and optical properties that depend strongly on their size and geometry. The availability of these materials raises many fundamental questions as weIl as technological possibilities. From the academic viewpoint, the most pertinent question concerns the evolution of the atomic and electronic structure of the system as it grows from micro clusters to crystals. At what stage, for example, does the cluster look as if it is a fragment of the corresponding crystal. How do electrons forming bonds in micro-clusters transform to bands in solids? How do the s...

  5. Geometries and electronic properties of the MSin (M=Y, Pd, La, Yb, Lu) clusters

    International Nuclear Information System (INIS)

    The geometries, stability, electronic and magnetic properties of MSin (M=Y, Pd, La, Yb, Lu) clusters are systematically investigated by using the relativistic density functional theory (DFT) within the generalized gradient approximation. The calculated results show that the TM atoms usually capped on the different surface sides of Sin clusters at the size n<10. From n=11, the TM atoms gradually trapped into the Sin clusters, especially for the Pd atom, trapped into the center earlier that at the size n =11. All the TM atoms form the cage structures at the size n=16. According to the calculated results about the magnetic properties, we find that the magnetic moments quench completely at the size n=6. From the Mulliken populations, we find that the charge transfer direction always reverses as the clusters size increasing except the PdSin cluster. Besides, the hybridization mainly happens between s-p-d orbits. (authors)

  6. Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study

    Institute of Scientific and Technical Information of China (English)

    Chen Dong-Dong; Kuang Xiao-Yu; Zhao Ya-Ru; Shao Peng; Li Yan-Fang

    2011-01-01

    We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, ..., 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation,manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4.

  7. Star clusters and associations

    International Nuclear Information System (INIS)

    All 33 papers presented at the symposium were inputted to INIS. They dealt with open clusters, globular clusters, stellar associations and moving groups, and local kinematics and galactic structures. (E.S.)

  8. FY 1997 research and development of fusion domains. Part 1. Studies on cluster science; 1997 nendo seika hokokusho (yugo ryoiki kenkyu kaihatsu). 1. Cluster Science no kenkyu

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-03-01

    Studies were made on clusters which are thought to play important roles in status changes in substances (coagulation, crystallization and phase segregation) and chemical reactions (combustion, aqueous solution reaction and catalytic reaction). In the study of clusters by using infrared spectra, a method was developed to detect by using mass analyzer the cluster ion amount produced by dual resonance between resonantly enhanced multiphoton ionization (REMPI) and infrared lights. Fabrication of a Terahertz spectrometer was planned to enable high-resolution and high-accuracy observation on molecular clusters. Clusters consisting of silver atoms and ammonia molecules were successfully observed. A method was developed to investigate size dependence of cluster reactivity by using a Fourier converted ion cyclotron resonant mass analyzer. In addition, studies were conducted on clusters in liquids and aqueous solutions, clusters frozen in surface and matrix, and clusters stabilized in micro-space. 96 refs., 34 figs., 2 tabs.

  9. Transformation of cluster structure at initial stage

    International Nuclear Information System (INIS)

    The initial stages of cluster nucleation for Pd or Ir adatoms on a W (1 1 0) surface and in the vicinity of surface steps are directly imaged by a field ion microscope (FIM). Three types of structures are observed. One is a one-dimensional linear chain, which is parallel to the nearest neighbor-stacking directions of the substrate. Another is a two-dimensional compact island, which is a pseudomorphic structure like the substrate. The other is a three-dimensional cluster, which shows a structural transition from bcc (1 1 0) to fcc (1 1 1). Factors affecting the structural transformation include coverage of atoms or atom chains, temperature of heat treatments and boundary of the substrate terrace.

  10. Energetic Study of Helium Cluster Nucleation and Growth in 14YWT through First Principles

    Directory of Open Access Journals (Sweden)

    Yingye Gan

    2016-01-01

    Full Text Available First principles calculations have been performed to energetically investigate the helium cluster nucleation, formation and growth behavior in the nano-structured ferritic alloy 14YWT. The helium displays strong affinity to the oxygen:vacancy (O:Vac pair. By investigating various local environments of the vacancy, we find that the energy cost for He cluster growth increases with the appearance of solutes in the reference unit. He atom tends to join the He cluster in the directions away from the solute atoms. Meanwhile, the He cluster tends to expand in the directions away from the solute atoms. A growth criterion is proposed based on the elastic instability strain of the perfect iron lattice in order to determine the maximum number of He atoms at the vacancy site. We find that up to seven He atoms can be trapped at a single vacancy. However, it is reduced to five if the vacancy is pre-occupied by an oxygen atom. Furthermore, the solute atoms within nanoclusters, such as Ti and Y, will greatly limit the growth of the He cluster. A migration energy barrier study is performed to discuss the reduced mobility of the He atom/He cluster in 14YWT.

  11. Structure, stability and magnetic properties of (NiAl)n(n≤6) clusters

    Science.gov (United States)

    Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Zhang, Xiao-Zhen; Wen, Zhen-Yi

    2016-09-01

    In this paper, density functional theory with generalized gradient approximation (GGA) for the exchange-correlation potential has been used to calculate the energetically global-minimum geometries and electronic states of (NiAl)n(n≤6) clusters. Full structural optimizations, analysis of energy and frequency calculation are performed. The most stable structures of (NiAl)n clusters are all three-dimensional structures except NiAl. The average bond lengths of (NiAl)n clusters are larger than that of Ni2n, and are smaller than that of Al2n. The binding energy per atom of Ni2n and (NiAl)n has the same change trend, and that are larger than that of Al2n. Stability analysis shows that Ni8, (NiAl)2 and Al10 clusters have higher relative stability than other clusters. Mulliken analysis indicates that charges always transfer from Al atoms to Ni atoms, and the average charges of transfer from Al atoms to Ni atoms have a maximum at (NiAl)6, implying the strong interaction between Al and Ni atoms in (NiAl)6. The average atomic magnetic moments of (NiAl)n are smaller than that of true Ni2n. The analysis of the static polarizability shows that the electronic structures of (NiAl)n clusters tend to be compact with the increase of atoms.

  12. Energetic Study of Helium Cluster Nucleation and Growth in 14YWT through First Principles

    Energy Technology Data Exchange (ETDEWEB)

    Gan, Yingye [Clemson University; Zhao, Huijuan [Clemson University; Hoelzer, David T [ORNL; Yun, Di [Argonne National Laboratory (ANL); Yun, Di [Shanghai Jiao Tong University, China

    2016-01-01

    First principles calculations have been performed to energetically investigate the helium cluster nucleation, formation and growth behavior in the nano-structured ferritic alloy 14YWT. The helium displays strong affinity to the oxygen:vacancy (O:Vac) pair. By investigating various local environments of the vacancy, we find that the energy cost for He cluster growth increases with the appearance of solutes in the reference unit. He atom tends to join the He cluster in the directions away from the solute atoms. Meanwhile, the He cluster tends to expand in the directions away from the solute atoms. A growth criterion is proposed based on the elastic instability strain of the perfect iron lattice in order to determine the maximum number of He atoms at the vacancy site. We find that up to seven He atoms can be trapped at a single vacancy. However, it is reduced to five if the vacancy is pre-occupied by an oxygen atom. Furthermore, the solute atoms within nanoclusters, such as Ti and Y, will greatly limit the growth of the He cluster. A migration energy barrier study is performed to discuss the reduced mobility of the He atom/He cluster in 14YWT.

  13. Formation and evolution mechanisms of large-clusters during rapid solidification process of liquid metal Al

    Institute of Scientific and Technical Information of China (English)

    LIU Rangsu; DONG Kejun; LIU Fengxiang; ZHENG Caixing; LIU Hairong; LI Jiyong

    2005-01-01

    A molecular dynamics simulation study has been performed for the formation and evolution characteristics of nano-clusters in a large-scale system consisting of 400000 atoms of liquid metal Al. The center-atom method combined with pair-bond analysis technique and cluster-type index method (CTIM) has been applied here to describe the structural configurations of various basic clusters. It is demonstrated that both the 1551 bond-type and the icosahedral cluster (12 0 12 0) constructed by 1551 bond-types are dominant among all the bond-types and cluster-types, respectively, in the system and play a critical role in the microstructure transitions of liquid metal Al. The nano-clusters (containing up to 150 atoms) are formed by the combination of some middle and small clusters with distinctly different sizes, through mutual competition by unceasing annex and evolution in a seesaw manner (in turn of obtaining and losing),which do not occur as the multi-shell structures accumulated with an atom as the center and the surrounding atoms are arranged according to a certain rule. This is the essential distinction of nano-cluster in liquid metal from those obtained by gaseous deposition, ionic spray methods, and so on. Though the nano-clusters differ from each other in shape and size, all of them possess protruding corners that could become the starting points of various dendrite structures in the solidification processes of liquid metals.

  14. An insight into the optical properties of a sub nanosize glutathione stabilized gold cluster.

    Science.gov (United States)

    Nair, Lakshmi V; Nair, Resmi V; Jayasree, Ramapurath S

    2016-07-28

    In this study, gold quantum clusters with distinct fluorescence properties were developed and their structural and physical behaviour was evaluated. The clusters were prepared by etching gold nanoparticles with glutathione. Three different Au33 clusters with emission profiles in the NIR region and one blue emitting cluster, Au8 were developed by varying the geometrical arrangement of atoms within the cluster. These clusters having sizes in the range of 0.7 to 2 nm were synthesized by choosing different reaction temperatures from 0 °C to 70 °C and pH between 1.5 and 10. In the three cases, formation of self assembled atoms within the cluster and the corresponding changes in optical properties were observed. A detailed evaluation of the number of atoms and the core-ligand ratio using MALDI-MS and a change in the binding energy as seen in the XPS study confirmed this finding. The study demonstrates that the self assembly of atoms and their arrangement is an important factor in determining the characteristics of the cluster. In this communication, we put forward a new concept where the number of atoms and their arrangement within the clusters play a crucial role in tuning their optical properties. PMID:27356966

  15. Quantum Annealing for Clustering

    OpenAIRE

    Kurihara, Kenichi; Tanaka, Shu; Miyashita, Seiji

    2014-01-01

    This paper studies quantum annealing (QA) for clustering, which can be seen as an extension of simulated annealing (SA). We derive a QA algorithm for clustering and propose an annealing schedule, which is crucial in practice. Experiments show the proposed QA algorithm finds better clustering assignments than SA. Furthermore, QA is as easy as SA to implement.

  16. Emergence of regional clusters

    DEFF Research Database (Denmark)

    Dahl, Michael S.; Østergaard, Christian Richter; Dalum, Bent

    2010-01-01

    approach to analyse how successful early firms can lead to formation of clusters. Three key determinants are identified: (1) the geographical dimension of entrepreneurial activity, (2) spinoffs from successful firms and (3) new market opportunities. The chapter studies in great detail the evolution...... of the wireless communications cluster in Northern Denmark and compare it with the evolution of other clusters....

  17. The Durban Auto Cluster

    DEFF Research Database (Denmark)

    Lorentzen, Jochen; Robbins, Glen; Barnes, Justin

    2004-01-01

    The paper describes the formation of the Durban Auto Cluster in the context of trade liberalization. It argues that the improvement of operational competitiveness of firms in the cluster is prominently due to joint action. It tests this proposition by comparing the gains from cluster activities i...

  18. Cluster Physics with Merging Galaxy Clusters

    Directory of Open Access Journals (Sweden)

    Sandor M. Molnar

    2016-02-01

    Full Text Available Collisions between galaxy clusters provide a unique opportunity to study matter in a parameter space which cannot be explored in our laboratories on Earth. In the standard LCDM model, where the total density is dominated by the cosmological constant ($Lambda$ and the matter density by cold dark matter (CDM, structure formation is hierarchical, and clusters grow mostly by merging.Mergers of two massive clusters are the most energetic events in the universe after the Big Bang,hence they provide a unique laboratory to study cluster physics.The two main mass components in clusters behave differently during collisions:the dark matter is nearly collisionless, responding only to gravity, while the gas is subject to pressure forces and dissipation, and shocks and turbulenceare developed during collisions. In the present contribution we review the different methods used to derive the physical properties of merging clusters. Different physical processes leave their signatures on different wavelengths, thusour review is based on a multifrequency analysis. In principle, the best way to analyze multifrequency observations of merging clustersis to model them using N-body/HYDRO numerical simulations. We discuss the results of such detailed analyses.New high spatial and spectral resolution ground and space based telescopeswill come online in the near future. Motivated by these new opportunities,we briefly discuss methods which will be feasible in the near future in studying merging clusters.

  19. Structure stability and magnetic properties of OsB( = 11–20) clusters

    Indian Academy of Sciences (India)

    Xiu-Rong Zhang; Min Luo; Fu-Xing Zhang; Xiang-Yu Zheng; Gao-Kang Hu

    2015-04-01

    The structure and magnetic properties of OsB( = 11–20) clusters have been systematically investigated by using density functional theory within the generalized gradient approximation (GGA). For each size, the average binding energy per atom, the second-order differences of total energies, the dissociation energies and the formation energies are calculated to analyse the stability of clusters. Os12B, Os15B, Os17B and Os19B clustersare found to be more stable than other clusters. The B atom has little influence on OsB cluster stability. d electrons exhibit locality compared to s and p electrons in most cases. Os14B cluster has the strongest magnetism among all the clusters, and the local magnetic moment of B atom does little effect to the total magnetic moment.

  20. Cluster beam sources. Part 1. Methods of cluster beams generation

    Directory of Open Access Journals (Sweden)

    A.Ju. Karpenko

    2012-10-01

    Full Text Available The short review on cluster beams generation is proposed. The basic types of cluster sources are considered and the processes leading to cluster formation are analyzed. The parameters, that affects the work of cluster sources are presented.

  1. Presenting the Bohr Atom.

    Science.gov (United States)

    Haendler, Blanca L.

    1982-01-01

    Discusses the importance of teaching the Bohr atom at both freshman and advanced levels. Focuses on the development of Bohr's ideas, derivation of the energies of the stationary states, and the Bohr atom in the chemistry curriculum. (SK)

  2. Elemental abundances of intermediate age open cluster NGC 3680

    CERN Document Server

    Mitschang, A W; Zucker, D B

    2012-01-01

    We present a new abundance analysis of the intermediate age Galactic open cluster NGC 3680, based on high resolution, high signal-to-noise VLT/UVES spectroscopic data. Several element abundances are presented for this cluster for the first time, but most notably we derive abundances for the light and heavy s-process elements Y, Ba, La, and Nd. The serendipitous measurement of the rare-earth r-process element Gd is also reported. This cluster exhibits a significant enhancement of Na in giants as compared to dwarfs, which may be a proxy for an O to Na anti-correlation as observed in Galactic globular clusters but not open clusters. We also observe a step-like enhancement of heavy s-process elements towards higher atomic number, contrary to expectations from AGB nucleosynthesis models, suggesting that the r-process played a significant role in the generation of both La and Nd in this cluster

  3. Antiprotonic Helium Atoms

    OpenAIRE

    Kartavtsev, O. I.

    1995-01-01

    Metastable antiprotonic helium atoms $^{3,4}\\! H\\! e\\bar pe$ have been discovered recently in experiments of the delayed annihilation of antiprotons in helium media. These exotic atoms survive for an enormous time (about tens of microseconds) and carry the extremely large total angular momentum $L\\sim 30-40$. The theoretical treatment of the intrinsic properties of antiprotonic helium atoms, their formation and collisions with atoms and molecules is discussed.

  4. Atomic Scale Plasmonic Switch

    OpenAIRE

    Emboras, A.; Niegemann, J.; Ma, P; Haffner, C; Pedersen, A.; Luisier, M.; Hafner, C; Schimmel, T.; Leuthold, J.

    2016-01-01

    The atom sets an ultimate scaling limit to Moore’s law in the electronics industry. While electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling, similar to electronics, is only limited by the atom. More precisely, we introduce an electrically controlled plasmonic switch operating at the atomic scale. The switch allows for fast and reproducible switching by means of the relocat...

  5. Atomizing nozzle and process

    Science.gov (United States)

    Anderson, Iver E.; Figliola, Richard S.; Molnar, Holly M.

    1992-06-30

    High pressure atomizing nozzle includes a high pressure gas manifold having a divergent expansion chamber between a gas inlet and arcuate manifold segment to minimize standing shock wave patterns in the manifold and thereby improve filling of the manifold with high pressure gas for improved melt atomization. The atomizing nozzle is especially useful in atomizing rare earth-transition metal alloys to form fine powder particles wherein a majority of the powder particles exhibit particle sizes having near-optimum magnetic properties.

  6. Atoms Talking to SQUIDs

    CERN Document Server

    Hoffman, J E; Kim, Z; Wood, A K; Anderson, J R; Dragt, A J; Hafezi, M; Lobb, C J; Orozco, L A; Rolston, S L; Taylor, J M; Vlahacos, C P; Wellstood, F C

    2011-01-01

    We present a scheme to couple trapped $^{87}$Rb atoms to a superconducting flux qubit through a magnetic dipole transition. We plan to trap atoms on the evanescent wave outside an ultrathin fiber to bring the atoms to less than 10 $\\mu$m above the surface of the superconductor. This hybrid setup lends itself to probing sources of decoherence in superconducting qubits. Our current plan has the intermediate goal of coupling the atoms to a superconducting LC resonator.

  7. Atomic Spectra Database (ASD)

    Science.gov (United States)

    SRD 78 NIST Atomic Spectra Database (ASD) (Web, free access)   This database provides access and search capability for NIST critically evaluated data on atomic energy levels, wavelengths, and transition probabilities that are reasonably up-to-date. The NIST Atomic Spectroscopy Data Center has carried out these critical compilations.

  8. Cluster analysis for applications

    CERN Document Server

    Anderberg, Michael R

    1973-01-01

    Cluster Analysis for Applications deals with methods and various applications of cluster analysis. Topics covered range from variables and scales to measures of association among variables and among data units. Conceptual problems in cluster analysis are discussed, along with hierarchical and non-hierarchical clustering methods. The necessary elements of data analysis, statistics, cluster analysis, and computer implementation are integrated vertically to cover the complete path from raw data to a finished analysis.Comprised of 10 chapters, this book begins with an introduction to the subject o

  9. HIRFL–CSR internal cluster target

    International Nuclear Information System (INIS)

    Highlights: • An internal cluster target was built and installed at HIRFL–CSR. • The target thickness for H2 amounts up to 6.6 × 1012 atoms/cm2. • The feasibility and stability of the internal cluster target were verified by on-line experiments. -- Abstract: Since HIRFL–CSR internal cluster target was built, it has played a key role in in-ring experiments at HIRFL–CSR. So far it have been operated with five gas species as targets for scattering experiments, i.e. hydrogen, nitrogen, argon, neon, and krypton. The obtained highest thickness for hydrogen target amounts up to 1012 atoms/cm2, and those of other targets are larger than 1013 atoms/cm2 with the background pressure of 10−11 mbar in CSR. The target thickness can be varied by regulating the nozzle temperature and pressure of the inlet gas. The first online internal target experiment dedicated to investigate radioactive electron capture (REC) process with Xe54+ ions colliding with the nitrogen target demonstrated the stability and reliability of the internal target system. In addition, hydrogen and krypton were also tested online in recent experiments, which indicate the target system can meet experimental requirements for the thickness of target, pressure in scattering chamber, and long-term stability

  10. Electronic stress tensor analysis of hydrogenated palladium clusters

    CERN Document Server

    Ichikawa, Kazuhide; Szarek, Pawel; Zhou, Chenggang; Cheng, Hansong; Tachibana, Akitomo

    2011-01-01

    We study the chemical bonds of small palladium clusters Pd_n (n=2-9) saturated by hydrogen atoms using electronic stress tensor. Our calculation includes bond orders which are recently proposed based on the stress tensor. It is shown that our bond orders can classify the different types of chemical bonds in those clusters. In particular, we discuss Pd-H bonds associated with the H atoms with high coordination numbers and the difference of H-H bonds in the different Pd clusters from viewpoint of the electronic stress tensor. The notion of "pseudo-spindle structure" is proposed as the region between two atoms where the largest eigenvalue of the electronic stress tensor is negative and corresponding eigenvectors forming a pattern which connects them.

  11. Study of Magnesium Diboride Clusters Using Hybrid Density Functional Theory

    Directory of Open Access Journals (Sweden)

    D. Rodríguez

    2007-12-01

    Full Text Available Using hybrid density functional theory and a relatively large basis set, the lowest energy equilibrium structure, vibrational spectrum, and natural orbital analysis were obtained for magnesium diboride clusters [(MgB2x for x=1,2, and 3]. For comparison, boron clusters [Bx for x=2,4, and 6] were also considered. The MgB2 and (MgB22 showed equilibrium structures with the boron atoms in arrangements similar to what was obtained for pure boron atoms, whereas, for (MgB23 a different arrangement of boron was obtained. From the population analysis, large electron density in the boron atoms forming the clusters was observed.

  12. Molecular Dynamics Investigation of Differences in Melting Behaviors of Cu57 and Cu58 Clusters

    Institute of Scientific and Technical Information of China (English)

    Lin Zhang; Hai-xia Sun

    2009-01-01

    Within the framework of the embedded-atom method, we performed molecular-dynamics calculations to investigate the structural transformation during melting of two copper clus-ters containing 57 and 58 atoms. The simulation results reveal how their different structural changes can strongly influence internal energy and radial distribution functions. The local structural patterns of different regions during the temperature increase, determined by atom density profiles, axe identified for the melting of each cluster. The simulations show sensi-tivities of the structural changes for these two small size clusters with different structures.

  13. Structural evolution of small ruthenium cluster anions

    Energy Technology Data Exchange (ETDEWEB)

    Waldt, Eugen [Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany); Hehn, Anna-Sophia; Ahlrichs, Reinhart [Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe (Germany); Kappes, Manfred M.; Schooss, Detlef, E-mail: detlef.schooss@kit.edu [Institut für Nanotechnologie, Karlsruher Institut für Technologie, Postfach 3640, 76021 Karlsruhe (Germany); Institute für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstrasse 12, 76128 Karlsruhe (Germany)

    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.

  14. Quantitative atom probe tomography characterization of microstructures in a proton irradiated 304 stainless steel

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Yimeng [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109-2136 (United States); Chou, Peter H. [Electric Power Research Institute, Palo Alto, CA 94304 (United States); Marquis, Emmanuelle A., E-mail: emarq@umich.edu [Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109-2136 (United States)

    2014-08-01

    Abstract: Irradiation of 304 stainless steels induces complex microstructural changes such as solute clustering, precipitation, and segregation to dislocations, which have been best characterized by atom probe tomography. However, reliably and reproducibly quantifying these localized chemical changes can be challenging. To this end, an approach for quantitative cluster and dislocation analysis of the atom probe tomography data is proposed. The method is applied to the quantification of Cu clusters, Ni–Si rich clusters and Si, Ni and P segregation to dislocations that are observed in a 304 stainless steel that was proton irradiated at 360 °C to 10 dpa.

  15. Clusters in nuclei

    CERN Document Server

    Beck, Christian

    Following the pioneering discovery of alpha clustering and of molecular resonances, the field of nuclear clustering is today one of those domains of heavy-ion nuclear physics that faces the greatest challenges, yet also contains the greatest opportunities. After many summer schools and workshops, in particular over the last decade, the community of nuclear molecular physicists has decided to collaborate in producing a comprehensive collection of lectures and tutorial reviews covering the field. This third volume follows the successful Lect. Notes Phys. 818 (Vol. 1) and 848 (Vol. 2), and comprises six extensive lectures covering the following topics:  - Gamma Rays and Molecular Structure - Faddeev Equation Approach for Three Cluster Nuclear Reactions - Tomography of the Cluster Structure of Light Nuclei Via Relativistic Dissociation - Clustering Effects Within the Dinuclear Model : From Light to Hyper-heavy Molecules in Dynamical Mean-field Approach - Clusterization in Ternary Fission - Clusters in Light N...

  16. Unconventional methods for clustering

    Science.gov (United States)

    Kotyrba, Martin

    2016-06-01

    Cluster analysis or clustering is a task of grouping a set of objects in such a way that objects in the same group (called a cluster) are more similar (in some sense or another) to each other than to those in other groups (clusters). It is the main task of exploratory data mining and a common technique for statistical data analysis used in many fields, including machine learning, pattern recognition, image analysis, information retrieval, and bioinformatics. The topic of this paper is one of the modern methods of clustering namely SOM (Self Organising Map). The paper describes the theory needed to understand the principle of clustering and descriptions of algorithm used with clustering in our experiments.

  17. Spatial cluster modelling

    CERN Document Server

    Lawson, Andrew B

    2002-01-01

    Research has generated a number of advances in methods for spatial cluster modelling in recent years, particularly in the area of Bayesian cluster modelling. Along with these advances has come an explosion of interest in the potential applications of this work, especially in epidemiology and genome research. In one integrated volume, this book reviews the state-of-the-art in spatial clustering and spatial cluster modelling, bringing together research and applications previously scattered throughout the literature. It begins with an overview of the field, then presents a series of chapters that illuminate the nature and purpose of cluster modelling within different application areas, including astrophysics, epidemiology, ecology, and imaging. The focus then shifts to methods, with discussions on point and object process modelling, perfect sampling of cluster processes, partitioning in space and space-time, spatial and spatio-temporal process modelling, nonparametric methods for clustering, and spatio-temporal ...

  18. Stick-slip behavior identified in helium cluster growth in the subsurface of tungsten: effects of cluster depth

    Science.gov (United States)

    Wang, Jinlong; Niu, Liang-Liang; Shu, Xiaolin; Zhang, Ying

    2015-10-01

    We have performed a molecular dynamics study on the growth of helium (He) clusters in the subsurface of tungsten (W) (1 0 0) at 300 K, focusing on the role of cluster depth. Irregular ‘stick-slip’ behavior exhibited during the evolution of the He cluster growth is identified, which is due to the combined effects of the continuous cluster growth and the loop punching induced pressure relief. We demonstrate that the He cluster grows via trap-mutation and loop punching mechanisms. Initially, the self-interstitial atom SIA clusters are almost always attached to the He cluster; while they are instantly emitted to the surface once a critical cluster pressure is reached. The repetition of this process results in the He cluster approaching the surface via a ‘stop-and-go’ manner and the formation of surface adatom islands (surface roughening), ultimately leading to cluster bursting and He escape. We reveal that, for the Nth loop punching event, the critical size of the He cluster to trigger loop punching and the size of the emitted SIA clusters are correspondingly increased with the increasing initial cluster depth. We tentatively attribute the observed depth effects to the lower formation energies of Frenkel pairs and the greatly reduced barriers for loop punching in the stress field of the W subsurface. In addition, some intriguing features emerge, such as the morphological transformation of the He cluster from ‘platelet-like’ to spherical, to ellipsoidal with a ‘bullet-like’ tip, and finally to a ‘bottle-like’ shape after cluster rupture.

  19. Diffusion behaviors of helium atoms at two Pd grain boundaries

    Institute of Scientific and Technical Information of China (English)

    XIA Ji-xing; HU Wang-yu; YANG Jian-yu; AO Bing-yun

    2006-01-01

    The diffusion behaviors of helium atoms at two symmetric grain boundaries (Σ5{210} and Σ3 {112}) of Pd were investigated using molecular dynamics simulations through an analytical embedded-atom method(MAEAM) model. The simulations demonstrate that the interstitial helium atoms are easily trapped at the grain boundaries and precipitated into clusters. Due to the closed-shell electronic configurations of both helium and palladium,Pd grain boundaries yield strong capability of retaining helium atoms. By calculating the mean square displacements(MSD) of an interstitial helium atom at the grain boundaries,the diffusion coefficients were determined,and the linear fits to Arrhenius relation. The diffusion activation energies of interstitial helium atom at these two Pd grain boundaries were also evaluated.

  20. High-Intensity Femtosecond Laser Interaction with Rare Gas Clusters

    Institute of Scientific and Technical Information of China (English)

    Ni Guoquan; Li Zhong; Lei Anle; Xu Zhizhan

    2001-01-01

    With a 45 fs multiterawatt 790 nm laser system and jets of argon and krypton atomic clusters, a study of the interaction of fs intense laser pulses with large size rare gas dusters was conducted. The maximum laser intensity of about 7 × 1016 W/cm2 and dusters composed of thousands of atoms which were determined through Rayleigh scattering measurements were involved inthe experiments. On the one hand, the results indicate that the interaction is strongly cluster size dependent. The stronger the interaction, the larger the clusters are. On the other hand, a saturation followed by a drop of the energy of ions ejected from the interaction will occur when the laser intensity exceeds a definite value for clusters of a certain size.

  1. Optimization of the HIRFL-CSR cluster target

    International Nuclear Information System (INIS)

    A new gas delivery system is designed and installed for HIRFL-CSR cluster target. The original blocked nozzle is replaced by a new one with the throat diameter of 0.12mm. New test of hydrogen and argon gases are performed. The stable jets can be obtained for these two operation gases. The attenuation of the jet caused by the collision with residual gas is studied. The maximum achievable H2 target density is 1.75 x 1013 atoms/cm3 with a target thickness of 6.3 x 1012 atoms/cm2 for HIRFL-CSR cluster target. The running stability of the cluster source is tested both for hydrogen and argon. The operation parameters for obtaining hydrogen jet are optimized. The results of long time running for H2 and Ar cluster jets look promising. The jet intensity has no essential change during the test for H2 and Ar. (authors)

  2. Size-dependent catalytic activity of supported metal clusters

    Science.gov (United States)

    Xu, Z.; Xiao, F.-S.; Purnell, S. K.; Alexeev, O.; Kawi, S.; Deutsch, S. E.; Gates, B. C.

    1994-11-01

    BECAUSE catalysis by metals is a surface phenomenon, many technological catalysts contain small (typically nanometre-sized) supported metal particles with a large fraction of the atoms exposed1. Many reactions, such as hydrocarbon hydrogenations, are structure-insensitive, proceeding at approximately the same rate on metal particles of various sizes provided that they are larger than about 1 nm and show bulk-like metallic behaviour1. But it is not known whether the catalytic properties of metal particles become size-dependent as the particles become so small that they are no longer metallic in character. Here we investigate the catalytic behaviour of precisely defined clusters of just four and six iridium atoms on solid supports. We find that the Ir4 and Ir6 clusters differ in catalytic activity both from each other and from metallic Ir particles. This raises the possibility of tailoring the catalytic behaviour of metal clusters by controlling the cluster size.

  3. Survey on Text Document Clustering

    OpenAIRE

    M.Thangamani; Dr.P.Thangaraj

    2010-01-01

    Document clustering is also referred as text clustering, and its concept is merely equal to data clustering. It is hardly difficult to find the selective information from an ‘N’number of series information, so that document clustering came into picture. Basically cluster means a group of similar data, document clustering means segregating the data into different groups of similar data. Clustering can be of mathematical, statistical or numerical domain. Clustering is a fundamental data analysi...

  4. Photoionization profiles of metal clusters and the Fowler formula

    Science.gov (United States)

    Prem, Abhinav; Kresin, Vitaly V.

    2012-02-01

    Metal-cluster ionization potentials are important characteristics of these “artificial atoms,” but extracting these quantities from cluster photoabsorption spectra, especially in the presence of thermal smearing, remains a big challenge. Here we demonstrate that the classic Fowler theory of surface photoemission does an excellent job of fitting the photoabsorption profile shapes of neutral Inn=3-34 clusters [Wucher , New J. Phys.NJOPFM1367-263010.1088/1367-2630/10/10/103007 10, 103007 (2008)]. The deduced ionization potentials extrapolate precisely to the bulk work function, and the internal cluster temperatures are in close agreement with values expected for an ensemble of freely evaporating clusters. Supplementing an earlier application to potassium clusters, these results suggest that the Fowler formalism, which is straightforward and physical, may be of significant utility in metal-cluster spectroscopy. It is hoped also that the results will encourage a comprehensive theoretical analysis of the applicability of bulk-derived models to cluster photoionization behavior, and of the transition from atomic and molecular-type to surface-type photoemission.

  5. Single Atom Plasmonic Switch

    CERN Document Server

    Emboras, Alexandros; Ma, Ping; Haffner, Christian; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2015-01-01

    The atom sets an ultimate scaling limit to Moores law in the electronics industry. And while electronics research already explores atomic scales devices, photonics research still deals with devices at the micrometer scale. Here we demonstrate that photonic scaling-similar to electronics-is only limited by the atom. More precisely, we introduce an electrically controlled single atom plasmonic switch. The switch allows for fast and reproducible switching by means of the relocation of an individual or at most - a few atoms in a plasmonic cavity. Depending on the location of the atom either of two distinct plasmonic cavity resonance states are supported. Experimental results show reversible digital optical switching with an extinction ration of 10 dB and operation at room temperature with femtojoule (fJ) power consumption for a single switch operation. This demonstration of a CMOS compatible, integrated quantum device allowing to control photons at the single-atom level opens intriguing perspectives for a fully i...

  6. Interferometry with atoms

    International Nuclear Information System (INIS)

    Optics and interferometry with matter waves is the art of coherently manipulating the translational motion of particles like neutrons, atoms and molecules. Coherent atom optics is an extension of techniques that were developed for manipulating internal quantum states. Applying these ideas to translational motion required the development of techniques to localize atoms and transfer population coherently between distant localities. In this view position and momentum are (continuous) quantum mechanical degrees of freedom analogous to discrete internal quantum states. In our contribution we start with an introduction into matter wave optics in sect. 1, discuss coherent atom optics and atom interferometry techniques for molecular beams in sect. 2 and for trapped atoms in sect. 3. In sect. 4 we then describe tools and experiments that allow to probe the evolution of quantum states of many-body systems by atom interference.

  7. How are small endohedral silicon clusters stabilized?

    Science.gov (United States)

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

    2012-11-21

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

  8. Agricultural Clusters in the Netherlands

    NARCIS (Netherlands)

    Schouten, M.A.; Heijman, W.J.M.

    2012-01-01

    Michael Porter was the first to use the term cluster in an economic context. He introduced the term in The Competitive Advantage of Nations (1990). The term cluster is also known as business cluster, industry cluster, competitive cluster or Porterian cluster. This article aims at determining and mea

  9. Formation of dislocation loops during He clustering in bcc Fe

    Science.gov (United States)

    Gao, N.; Van Swygenhoven, H.; Victoria, M.; Chen, J.

    2011-11-01

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a \\frac{1}{2}\\langle 111\\rangle dislocation loop is formed as a sequential collection of crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster.

  10. Formation of dislocation loops during He clustering in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    Gao, N; Chen, J [NES-High Temperature Materials, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Van Swygenhoven, H [NUM/ASQ-Materials Science and Simulation, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Victoria, M, E-mail: helena.vanswygenhoven@psi.ch [Lawrence Livermore National Laboratory, PO Box 808 L-370, Livermore, CA 94550 (United States)

    2011-11-09

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a 1/2 <111> dislocation loop is formed as a sequential collection of <111> crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster. (fast track communication)

  11. The valence and spectral properties of rare-earth clusters

    CERN Document Server

    Peters, L; Litsarev, M S; Katsnelson, A Delin M I; Kirilyuk, A; Johansson, B; Sanyal, B; Eriksson, O

    2016-01-01

    The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition of valence when transferring from the atomic divalent limit to the trivalent bulk, passing through different sized clusters, of selected rare-earths. We predict that Tm clusters show an abrupt change from pure divalent to pure trivalent at a size of 6 atoms, while Sm and Tb clusters are respectively pure divalent and trivalent up to 8 atoms. Larger Sm clusters are argued to likely make a transition to a mixed valent, or trivalent, configuration. The valence of all rare-earth clusters, as a function of size, is predicted from interpolation of our calculated results. We argue that the here predicted behavior is best analyzed by spectroscopic measurements, and provide theoretical spectra, based on dynamical mean field theory, in the Hubbard-I approximation, to ease experiment...

  12. Interatomic scattering in energy dependent photoelectron spectra of Ar clusters

    Energy Technology Data Exchange (ETDEWEB)

    Patanen, M.; Benkoula, S.; Nicolas, C.; Goel, A. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Antonsson, E. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Physikalische und Theoretische Chemie Institut für Chemie und Biochemie, Fachbereich Biologie, Chemie, Pharmazie, Freie Universität Berlin, Takustrasse 3, 14195 Berlin (Germany); Neville, J. J. [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 6E2 (Canada); Miron, C., E-mail: Catalin.Miron@synchrotron-soleil.fr [Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Extreme Light Infrastructure - Nuclear Physics (ELI-NP), ‘Horia Hulubei’ National Institute for Physics and Nuclear Engineering, 30 Reactorului Street, RO-077125 Măgurele, Jud. Ilfov (Romania)

    2015-09-28

    Soft X-ray photoelectron spectra of Ar 2p levels of atomic argon and argon clusters are recorded over an extended range of photon energies. The Ar 2p intensity ratios between atomic argon and clusters’ surface and bulk components reveal oscillations similar to photoelectron extended X-ray absorption fine structure signal (PEXAFS). We demonstrate here that this technique allows us to analyze separately the PEXAFS signals from surface and bulk sites of free-standing, neutral clusters, revealing a bond contraction at the surface.

  13. CO induced unpinning of Pt clusters from the Ir(111)/graphene moire

    Energy Technology Data Exchange (ETDEWEB)

    Gerber, Timm; Stratmann, Patrick; Busse, Carsten; Michely, Thomas [II. Physikalisches Institut, Universitaet Koeln (Germany); Knudsen, Jan; Graanaes, Elin; Andersen, Jesper [Division of Synchrotron Radiation Research, Department of Physics, Lund University (Sweden); Schulte, Karina [MAX-Laboratory, Lund University (Sweden)

    2011-07-01

    The Stability of catalyst particles under reactive conditions is of crucial importance for their performance and durability. Here we investigated the adsorption of CO and its effect on the stability of Pt-cluster superlattices with a periodicity of 2.5 nm on a graphene layer on Ir(111). XPS and TPD both suggest that CO adsorbs on-top and preferentially at cluster step edges, but also on cluster facets. Further, upon CO adsorption XPS signals a weakened binding of the Pt clusters to their graphene substrate: the C1s feature characteristic for cluster binding diminishes. For small clusters with an average size below 10 atoms this unpinning implies cluster diffusion and cluster coalescence, as observed dynamically through STM image sequences. Larger clusters with an average size around 20 atoms remain fixed upon room temperature CO adsorption. To prevent cluster coalescence in the early stages of cluster growth and to obtain the most regular Pt-cluster superlattices the CO partial pressure during Pt deposition should be minimal. Otherwise adsorbed CO causes unpinning and subsequent coalescence of small intermediate clusters already during the growth process.

  14. Structural evolution and metallicity of lead clusters

    Science.gov (United States)

    Götz, Daniel A.; Shayeghi, Armin; Johnston, Roy L.; Schwerdtfeger, Peter; Schäfer, Rolf

    2016-05-01

    The evolution of the metallic state in lead clusters and its structural implications are subject to ongoing discussions. Here we present molecular beam electric deflection studies of neutral PbN (N = 19-25, 31, 36, 54) clusters. Many of them exhibit dipole moments or anomalies of the polarizability indicating a non-metallic state. In order to resolve their structures, the configurational space is searched using the Pool Birmingham Cluster Genetic algorithm based on density functional theory. Spin-orbit effects on the geometries and dipole moments are taken into account by further relaxing them with two-component density functional theory. Geometries and dielectric properties from quantum chemical calculations are then used to simulate beam deflection profiles. Structures are assigned by the comparison of measured and simulated beam profiles. Energy gaps are calculated using time-dependent density functional theory. They are compared to Kubo gaps, which are an indicator of the metallicity in finite particles. Both, experimental and theoretical data suggest that lead clusters are not metallic up to at least 36 atoms.The evolution of the metallic state in lead clusters and its structural implications are subject to ongoing discussions. Here we present molecular beam electric deflection studies of neutral PbN (N = 19-25, 31, 36, 54) clusters. Many of them exhibit dipole moments or anomalies of the polarizability indicating a non-metallic state. In order to resolve their structures, the configurational space is searched using the Pool Birmingham Cluster Genetic algorithm based on density functional theory. Spin-orbit effects on the geometries and dipole moments are taken into account by further relaxing them with two-component density functional theory. Geometries and dielectric properties from quantum chemical calculations are then used to simulate beam deflection profiles. Structures are assigned by the comparison of measured and simulated beam profiles. Energy gaps

  15. Molecular dynamics study of crater formation by core-shell structured cluster impact

    Science.gov (United States)

    Aoki, Takaaki; Seki, Toshio; Matsuo, Jiro

    2012-07-01

    Crater formation processes by the impacts of large clusters with binary atomic species were studied using molecular dynamics (MD) simulations. Argon and xenon atoms are artificially organized in core-shell cluster structures with various component ratios and irradiated on a Si(1 0 0) target surface. When the cluster has Xe1000 core covered with 1000 Ar atoms, and impacts at a total of 20 keV, the core Xe cluster penetrates into the deep area, and a crater with a conical shape is left on the target. On the other hand, in the case of a cluster with the opposite structure, Ar1000 core covered with 1000 Xe atoms, the cluster stops at a shallow area of the target. The incident cluster atoms are mixed and tend to spread in a lateral direction, which results in a square shaped crater with a shallower hole and wider opening. The MD simulations suggest that large cluster impacts cause different irradiation effects by changing the structure, even if the component ratio is the same.

  16. Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters

    International Nuclear Information System (INIS)

    Highlights: • Stochastic search method is used to obtain global minimum of hydrogenated clusters. • The anionic hydrogenated Li5 clusters are firstly studied. • The fragmentation channels and energies of H atom and H2 dimer are investigated. • In hydrogenated Li5 clusters are easier to fragmentation the H2 dimer than H atom. • Li5Hn clusters is too high for the reversible hydrogen storage systems. - Abstract: The structure and some electronic properties of neutral and anionic Li5Hn (n = 0–6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, first few isomers with the lowest energy have been recalculated by the B3LYP/6-311G++(2d,2p) and CCSD(T)/6-311G++(2d,2p) level of theory. The method used in this study has been compared with the previously reported ab initio calculations, and its reliability has been confirmed. The anionic Li5Hn (n = 0–6) clusters are reported in this study for the first time. Our results show that in general, stability increases with increasing number of hydrogen atoms. The fragmentation energies of hydrogenated Li5 clusters are easier to fragmentation the two hydrogen atoms than one hydrogen atom in hydrogenated clusters, and it is too high for the reversible hydrogen storage systems

  17. Molecular dynamics study of crater formation by core-shell structured cluster impact

    International Nuclear Information System (INIS)

    Crater formation processes by the impacts of large clusters with binary atomic species were studied using molecular dynamics (MD) simulations. Argon and xenon atoms are artificially organized in core-shell cluster structures with various component ratios and irradiated on a Si(1 0 0) target surface. When the cluster has Xe1000 core covered with 1000 Ar atoms, and impacts at a total of 20 keV, the core Xe cluster penetrates into the deep area, and a crater with a conical shape is left on the target. On the other hand, in the case of a cluster with the opposite structure, Ar1000 core covered with 1000 Xe atoms, the cluster stops at a shallow area of the target. The incident cluster atoms are mixed and tend to spread in a lateral direction, which results in a square shaped crater with a shallower hole and wider opening. The MD simulations suggest that large cluster impacts cause different irradiation effects by changing the structure, even if the component ratio is the same.

  18. Structures and electronic properties of Aun-1Cu and Aun (n≤9) clusters

    Institute of Scientific and Technical Information of China (English)

    Wang Hong-Yan; Li Xi-Bo; Tang Yong-Jian; R. Bruce King; Henry F. Schaefer III

    2007-01-01

    A systematic study on the structure and electronic properties of gold clusters doped each with one copper atom has been performed using the density functional theory. The average bond lengths in the Aun-1 Cu (n ≤ 9) bimetallic clusters are shorter than those in the corresponding pure gold clusters. The ionization potentials of the bimetallic clusters Aun-1 Cu (n ≤ 9) are larger than those of the corresponding homoatomic gold clusters except for Au5. The energy gaps of the Au-Cu binary clusters are narrower than those of the Aun clusters except AuCu and Au3Cu. No obvious even-odd effect exists in the variations of the electron affinities and ionization potentials for the Aun-1 Cu (n ≤ 9) clusters, which is in contrast to the case of gold clusters Aun.

  19. Thermodynamic properties of noble metal clusters:molecular dynamics simulation

    Institute of Scientific and Technical Information of China (English)

    WU Zhi-min; WANG Xin-qiang; XIAO Xu-yang; HE Huan-dian; LUO Qiang

    2006-01-01

    The thermodynamics properties of noble metal clusters AuN,AgN,CuN,and PtN (N =80,106,140,180,216,256,312,360,408,500,628,736,and 864) are simulated bymicro-canonical molecular dynamics simulation technique.The potential energy and heat capacities change with temperature are obtained.The results reveal that the phase transition temperature of big noble metal clusters (N≥312 for Au,180 for Ag and Cu,and 360 for Pt) increases linearly with the atom number slowly and approaches gently to bulk crystals.This phenomenon indicates that clusters are intermediate between single atoms and molecules and bulk crystals.But for the small noble clusters,the phase transition temperature changes irregularly with the atom number due to surface effect.All noble metal clusters have negative heat capacity around the solid-liquid phase transition temperature,and hysteresis in the melting/freezing circle is derived in noble metal clusters.

  20. Potential of ZrO clusters as replacement Pd catalyst

    Science.gov (United States)

    Behera, Swayamprabha; King, Nicholas; Samanta, Devleena; Jena, Puru

    2014-07-01

    Atomic clusters with specific size and composition and mimicking the chemistry of elements in the periodic table are commonly known as superatoms. It has been suggested that superatoms could be used to replace elements that are either scarce or expensive. Based on a photoelectron spectroscopy experiment of negatively charged ions, Castleman and co-workers [Proc. Natl. Acad. Sci. U.S.A. 107, 975 (2010)] have recently shown that atoms of Ni, Pd, and Pt which are well known for their catalytic properties, have the same electronic structure as their counterpart isovalent diatomic species, TiO, ZrO, and WC, respectively. Based on this similarity they have suggested that ZrO, for example, could be a replacement catalyst for Pd. Since catalysts are seldom single isolated atoms, one has to demonstrate that clusters of ZrO also have the same electronic structure as same sized Pd clusters. To examine if this is indeed the case, we have calculated the geometries, electronic structure, electron affinity, ionization potential, and hardness of Pdn and (ZrO)n clusters (n = 1-5). We further studied the reaction of these clusters in neutral and charged forms with H2, O2, and CO and found it to be qualitatively different in most cases. These results obtained using density functional theory with hybrid B3LYP functional do not support the view that ZrO clusters can replace Pd as a catalyst.

  1. Study of clusters using negative ion photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yuexing

    1995-12-01

    The weak van der Waals interaction between an open-shell halogen atom and a closed-shell atom or molecule has been investigated using zero electron kinetic energy (ZEKE) spectroscopy. This technique is also applied to study the low-lying electronic states in GaAs and GaAs{sup {minus}}. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.

  2. Structures, stabilities, and magnetic properties of the Fe n Au (n = 1‑12) clusters

    Science.gov (United States)

    Jin, Lv; Jiang-Yan, Zhang; Rui-Rui, Liang; Hai-Shun, Wu

    2016-06-01

    The configurations, stabilities, electronic, and magnetic properties of Fe n Au (n = 1‑12) clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation. The substitutional effects of Au in Fe n+1 (n = 1, 2, 4, 5, 10‑12) clusters are found in optimized structures which keep the similar frameworks with the most stable Fe n+1 clusters. And the growth way for Fe n Au (n = 6‑9) clusters is that the Au atom occupies a peripheral position of Fe n cluster. The peaks appear respectively at n = 6 and 9 for Fe n Au clusters and at n = 5 and 10 for Fe n+1 clusters based on the size dependence of second-order difference of energy, implying that these clusters possess relatively high stabilities. The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic, and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fe n Au cluster. Finally, the total magnetic moment is reduced by 3 μB for each of Fe n Au clusters except n = 3, 11, and 12 compared with for corresponding pure Fe n +1 clusters. Project supported by the National Natural Science Foundation of China (Grant No. 21301112) and the Ph. D. Program Foundation of the Education Ministry of China (Grant No. 20131404120001).

  3. Clustering Categorical Data:A Cluster Ensemble Approach

    Institute of Scientific and Technical Information of China (English)

    He Zengyou(何增友); Xu Xiaofei; Deng Shengchun

    2003-01-01

    Clustering categorical data, an integral part of data mining,has attracted much attention recently. In this paper, the authors formally define the categorical data clustering problem as an optimization problem from the viewpoint of cluster ensemble, and apply cluster ensemble approach for clustering categorical data. Experimental results on real datasets show that better clustering accuracy can be obtained by comparing with existing categorical data clustering algorithms.

  4. Spatial Scan Statistic: Selecting clusters and generating elliptic clusters

    DEFF Research Database (Denmark)

    Christiansen, Lasse Engbo; Andersen, Jens Strodl

    2004-01-01

    The spatial scan statistic is widely used to search for clusters. This paper shows that the usually applied elimination of overlapping clusters to find secondary clusters is sensitive to smooth changes in the shape of the clusters. We present an algorithm for generation of set of confocal elliptic...... clusters. In addition, we propose a new way to present the information in a given set of clusters based on the significance of the clusters....

  5. Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations

    OpenAIRE

    Cvitas, Marko T.; Soldan, Pavel; Hutson, Jeremy M.

    2005-01-01

    The long-range forces that act between three atoms are analysed in both atom-diatom and atom-atom-atom representations. Expressions for atom-diatom dispersion coefficients are obtained in terms of 3-body nonadditive coefficients. The anisotropy of atom-diatom C_6 dispersion coefficients arises primarily from nonadditive triple-dipole and quadruple-dipole forces, while pairwise-additive forces and nonadditive triple-dipole and dipole-dipole-quadrupole forces contribute significantly to atom-di...

  6. Cosmology with cluster surveys

    Indian Academy of Sciences (India)

    Subhabrata Majumdar

    2004-10-01

    Surveys of clusters of galaxies provide us with a powerful probe of the density and nature of the dark energy. The red-shift distribution of detected clusters is highly sensitive to the dark energy equation of state parameter . Upcoming Sunyaev–Zel'dovich (SZ) surveys would provide us large yields of clusters to very high red-shifts. Self-calibration of cluster scaling relations, possible for such a huge sample, would be able to constrain systematic biases on mass estimators. Combining cluster red-shift abundance with limited mass follow-up and cluster mass power spectrum can then give constraints on , as well as on 8 and to a few per cents.

  7. CSR in Industrial Clusters

    DEFF Research Database (Denmark)

    Lund-Thomsen, Peter; Pillay, Renginee G.

    2012-01-01

    Purpose – The paper seeks to review the literature on CSR in industrial clusters in developing countries, identifying the main strengths, weaknesses, and gaps in this literature, pointing to future research directions and policy implications in the area of CSR and industrial cluster development...... in this field and their comments incorporated in the final version submitted to Corporate Governance. Findings – The article traces the origins of the debate on industrial clusters and CSR in developing countries back to the early 1990s when clusters began to be seen as an important vehicle for local economic...... development in the South. At the turn of the millennium the industrial cluster debate expanded as clusters were perceived as a potential source of poverty reduction, while their role in promoting CSR among small and medium-sized enterprises began to take shape from 2006 onwards. At present, there is still...

  8. Melting of sodium clusters

    CERN Document Server

    Reyes-Nava, J A; Beltran, M R; Michaelian, K

    2002-01-01

    Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta potential based on the second moment approximation of a tight-binding Hamiltonian. The characteristics of the solid-to-liquid transition in the sodium clusters are analyzed by calculating physical quantities like caloric curves, heat capacities, and root-mean-square bond length fluctuations using simulation times of several nanoseconds. Distinct melting mechanisms are obtained for the sodium clusters in the size range investigated. The calculated melting temperatures show an irregular variation with the cluster size, in qualitative agreement with recent experimental results. However, the calculated melting point for the Na_55 cluster is about 40 % lower than the experimental value.

  9. Structures in Galaxy Clusters

    CERN Document Server

    Escalera, E; Girardi, M; Giuricin, G; Mardirossian, F; Mazure, A; Mezzetti, M

    1993-01-01

    The analysis of the presence of substructures in 16 well-sampled clusters of galaxies suggests a stimulating hypothesis: Clusters could be classified as unimodal or bimodal, on the basis of to the sub-clump distribution in the {\\em 3-D} space of positions and velocities. The dynamic study of these clusters shows that their fundamental characteristics, in particular the virial masses, are not severely biased by the presence of subclustering if the system considered is bound.

  10. Cluster Symmetries and Dynamics

    Directory of Open Access Journals (Sweden)

    Freer Martin

    2016-01-01

    Full Text Available Many light nuclei display behaviour that indicates that rather than behaving as an A-body systems, the protons and neutrons condense into clusters. The α-particle is the most obvious example of such clustering. This contribution examines the role of such α-clustering on the structure, symmetries and dynamics of the nuclei 8Be, 12C and 16O, recent experimental measurements and future perspectives.

  11. Clustering Techniques in Bioinformatics

    Directory of Open Access Journals (Sweden)

    Muhammad Ali Masood

    2015-01-01

    Full Text Available Dealing with data means to group information into a set of categories either in order to learn new artifacts or understand new domains. For this purpose researchers have always looked for the hidden patterns in data that can be defined and compared with other known notions based on the similarity or dissimilarity of their attributes according to well-defined rules. Data mining, having the tools of data classification and data clustering, is one of the most powerful techniques to deal with data in such a manner that it can help researchers identify the required information. As a step forward to address this challenge, experts have utilized clustering techniques as a mean of exploring hidden structure and patterns in underlying data. Improved stability, robustness and accuracy of unsupervised data classification in many fields including pattern recognition, machine learning, information retrieval, image analysis and bioinformatics, clustering has proven itself as a reliable tool. To identify the clusters in datasets algorithm are utilized to partition data set into several groups based on the similarity within a group. There is no specific clustering algorithm, but various algorithms are utilized based on domain of data that constitutes a cluster and the level of efficiency required. Clustering techniques are categorized based upon different approaches. This paper is a survey of few clustering techniques out of many in data mining. For the purpose five of the most common clustering techniques out of many have been discussed. The clustering techniques which have been surveyed are: K-medoids, K-means, Fuzzy C-means, Density-Based Spatial Clustering of Applications with Noise (DBSCAN and Self-Organizing Map (SOM clustering.

  12. 15th Cluster workshop

    CERN Document Server

    Laakso, Harri; Escoubet, C. Philippe; The Cluster Active Archive : Studying the Earth’s Space Plasma Environment

    2010-01-01

    Since the year 2000 the ESA Cluster mission has been investigating the small-scale structures and processes of the Earth's plasma environment, such as those involved in the interaction between the solar wind and the magnetospheric plasma, in global magnetotail dynamics, in cross-tail currents, and in the formation and dynamics of the neutral line and of plasmoids. This book contains presentations made at the 15th Cluster workshop held in March 2008. It also presents several articles about the Cluster Active Archive and its datasets, a few overview papers on the Cluster mission, and articles reporting on scientific findings on the solar wind, the magnetosheath, the magnetopause and the magnetotail.

  13. Galaxy Clusters with Chandra

    CERN Document Server

    Forman, W; Markevitch, M L; Vikhlinin, A A; Churazov, E

    2002-01-01

    We discuss Chandra results related to 1) cluster mergers and cold fronts and 2) interactions between relativistic plasma and hot cluster atmospheres. We describe the properties of cold fronts using NGC1404 in the Fornax cluster and A3667 as examples. We discuss multiple surface brightness discontinuities in the cooling flow cluster ZW3146. We review the supersonic merger underway in CL0657. Finally, we summarize the interaction between plasma bubbles produced by AGN and hot gas using M87 and NGC507 as examples.

  14. Management of cluster headache.

    Science.gov (United States)

    Tfelt-Hansen, Peer C; Jensen, Rigmor H

    2012-07-01

    The prevalence of cluster headache is 0.1% and cluster headache is often not diagnosed or misdiagnosed as migraine or sinusitis. In cluster headache there is often a considerable diagnostic delay - an average of 7 years in a population-based survey. Cluster headache is characterized by very severe or severe orbital or periorbital pain with a duration of 15-180 minutes. The cluster headache attacks are accompanied by characteristic associated unilateral symptoms such as tearing, nasal congestion and/or rhinorrhoea, eyelid oedema, miosis and/or ptosis. In addition, there is a sense of restlessness and agitation. Patients may have up to eight attacks per day. Episodic cluster headache (ECH) occurs in clusters of weeks to months duration, whereas chronic cluster headache (CCH) attacks occur for more than 1 year without remissions. Management of cluster headache is divided into acute attack treatment and prophylactic treatment. In ECH and CCH the attacks can be treated with oxygen (12 L/min) or subcutaneous sumatriptan 6 mg. For both oxygen and sumatriptan there are two randomized, placebo-controlled trials demonstrating efficacy. In both ECH and CCH, verapamil is the prophylactic drug of choice. Verapamil 360 mg/day was found to be superior to placebo in one clinical trial. In clinical practice, daily doses of 480-720 mg are mostly used. Thus, the dose of verapamil used in cluster headache treatment may be double the dose used in cardiology, and with the higher doses the PR interval should be checked with an ECG. At the start of a cluster, transitional preventive treatment such as corticosteroids or greater occipital nerve blockade can be given. In CCH and in long-standing clusters of ECH, lithium, methysergide, topiramate, valproic acid and ergotamine tartrate can be used as add-on prophylactic treatment. In drug-resistant CCH, neuromodulation with either occipital nerve stimulation or deep brain stimulation of the hypothalamus is an alternative treatment strategy

  15. Cluster size matters: Size-driven performance of subnanometer clusters in catalysis, electrocatalysis and Li-air batteries

    Science.gov (United States)

    Vajda, Stefan

    2015-03-01

    This paper discusses the strongly size-dependent performance of subnanometer cluster based catalysts in 1) heterogeneous catalysis, 2) electrocatalysis and 3) Li-air batteries. The experimental studies are based on I. fabrication of ultrasmall clusters with atomic precision control of particle size and their deposition on oxide and carbon based supports; II. test of performance, III. in situand ex situ X-ray characterization of cluster size, shape and oxidation state; and IV.electron microscopies. Heterogeneous catalysis. The pronounced effect of cluster size and support on the performance of the catalyst (catalyst activity and the yield of Cn products) will be illustrated on the example of nickel and cobalt clusters in Fischer-Tropsch reaction. Electrocatalysis. The study of the oxygen evolution reaction (OER) on size-selected palladium clusters supported on ultrananocrystalline diamond show pronounced size effects. While Pd4 clusters show no reaction, Pd6 and Pd17 clusters are among the most active catalysts known (in in terms of turnover rate per Pd atom). The system (soft-landed Pd4, Pd6, or Pd17 clusters on an UNCD Si coated electrode) shows stable electrochemical potentials over several cycles, and the characterization of the electrodes show no evidence for evolution or dissolution of either the support Theoretical calculations suggest that this striking difference may be a demonstration that bridging Pd-Pd sites, which are only present in three-dimensional clusters, are active for the oxygen evolution reaction in Pd6O6. Li-air batteries. The studies show that sub-nm silver clusters have dramatic size-dependent effect on the lowering of the overpotential, charge capacity, morphology of the discharge products, as well as on the morphology of the nm size building blocks of the discharge products. The results suggest that by precise control of the active surface sites on the cathode, the performance of Li-air cells can be significantly improved

  16. Single atom microscopy.

    Science.gov (United States)

    Zhou, Wu; Oxley, Mark P; Lupini, Andrew R; Krivanek, Ondrej L; Pennycook, Stephen J; Idrobo, Juan-Carlos

    2012-12-01

    We show that aberration-corrected scanning transmission electron microscopy operating at low accelerating voltages is able to analyze, simultaneously and with single atom resolution and sensitivity, the local atomic configuration, chemical identities, and optical response at point defect sites in monolayer graphene. Sequential fast-scan annular dark-field (ADF) imaging provides direct visualization of point defect diffusion within the graphene lattice, with all atoms clearly resolved and identified via quantitative image analysis. Summing multiple ADF frames of stationary defects produce images with minimized statistical noise and reduced distortions of atomic positions. Electron energy-loss spectrum imaging of single atoms allows the delocalization of inelastic scattering to be quantified, and full quantum mechanical calculations are able to describe the delocalization effect with good accuracy. These capabilities open new opportunities to probe the defect structure, defect dynamics, and local optical properties in 2D materials with single atom sensitivity. PMID:23146658

  17. Atomic homodyne detection of weak atomic transitions.

    Science.gov (United States)

    Gunawardena, Mevan; Elliott, D S

    2007-01-26

    We have developed a two-color, two-pathway coherent control technique to detect and measure weak optical transitions in atoms by coherently beating the transition amplitude for the weak transition with that of a much stronger transition. We demonstrate the technique in atomic cesium, exciting the 6s(2)S(1/2) --> 8s(2)S(1/2) transition via a strong two-photon transition and a weak controllable Stark-induced transition. We discuss the enhancement in the signal-to-noise ratio for this measurement technique over that of direct detection of the weak transition rate, and project future refinements that may further improve its sensitivity and application to the measurement of other weak atomic interactions.

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

    Science.gov (United States)

    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.

  19. Field Evaporation of Grounded Arsenic Doped Silicon Clusters

    CERN Document Server

    Deng, Zexiang; Li, Zhibing; WeiliangWang,

    2014-01-01

    We have investigated field evaporation of grounded arsenic (As) doped silicon (Si) clusters consist of 52 atoms with density functional theory 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 apexs under high electric field.

  20. Theoretical study of aromaticity in inorganic tetramer clusters

    Indian Academy of Sciences (India)

    Sandeep Nigam; Chiranjib Majumder; S K Kulshreshtha

    2006-11-01

    Ground state geometry and electronic structure of M$^{2-}_{4}$ cluster (M = B, Al, Ga) have been investigated to evaluate their aromatic properties. The calculations are performed by employing the Density Functional Theory (DFT) method. It is found that all these three clusters adopt square planar configuration. Results reveal that square planar M$^{2-}_{4}$ dianion exhibits characteristics of multifold aromaticity with two delocalised -electrons. In spite of the unstable nature of these dianionic clusters in the gas phase, their interaction with the sodium atoms forms very stable dipyramidal M4Na2 complexes while maintaining their square planar structure and aromaticity.

  1. Structure and stability of spiro-cyclic water clusters

    Indian Academy of Sciences (India)

    M Elango; V Subramanian; N Sathyamurthy

    2009-09-01

    The structure and stability of spiro-cyclic water clusters containing up to 32 water molecules have been investigated at different levels of theory. Although there exist minima lower in energy than these spiro-cyclic clusters, calculations at the Hartree-Fock level, density functional theory using B3LYP parametrization and second order Møller-Plesset perturbation theory using 6-31G∗ and 6-311++G∗∗ basis sets show that they are stable in their own right. Vibrational frequency calculations and atoms-inmolecules analysis of the electron density map confirm the robustness of these hydrogen bonded clusters.

  2. Cluster radioactivity of Z=125 super heavy nuclei

    International Nuclear Information System (INIS)

    For atomic numbers larger than 121 cluster decay and spontaneous fission may compete with α decay. Hence there is a need to make reliable calculations for the cluster decay half-lives of superheavy nuclei to predict the possible isotopes super heavy nuclei. So, in the present work, we have studied the decay of clusters such as 8Be, 10Be, 12C, 14C, 16C, 18O, 20O, 22Ne, 24Ne, 25Ne, 26Ne, 28Mg, 30Mg, 32Si, 34Si, 36Si, 40S, 48Ca, 50Ca and 52Ti from the super heavy nuclei Z=125

  3. On the Nature of Bonding in Parallel Spins in Monovalent Metal Clusters.

    Science.gov (United States)

    Danovich, David; Shaik, Sason

    2016-05-27

    As we approach the Lewis model centennial, it may be timely to discuss novel bonding motifs. Accordingly, this review discusses no-pair ferromagnetic (NPFM) bonds that hold together monovalent metallic atoms using exclusively parallel spins. Thus, without any traditional electron-pair bonds, the bonding energy per atom in these clusters can reach 20 kcal mol(-1). This review describes the origins of NPFM bonding using a valence bond (VB) analysis, which shows that this bonding motif arises from bound triplet electron pairs that are delocalized over all the close neighbors of a given atom in the cluster. The VB model accounts for the tendency of NPFM clusters to assume polyhedral shapes with rather high symmetry and for the very steep rise of the bonding energy per atom. The advent of NPFM clusters offers new horizons in chemistry of highly magnetic species sensitive to magnetic and electric fields. PMID:27070320

  4. The study of materials at the atomic scale

    International Nuclear Information System (INIS)

    The atom probe is a projection microscope whose principle is based on the pin effect: the sample is shaped under the form of a very sharp pin and is submitted to a high electrical potential. Under the influence of the electrical field, the atoms are ejected and the sample surface can be peeled away atom by atom. The ejected atom carries 2 pieces of information: its trajectory and its speed. The knowledge of the trajectory allows the determination of the initial position site of the atom on the surface and the measurement of the time taken by the ion to reach the detector allows the identification of the atom through the use of a time-of-flight spectroscopy method. The development of new position detectors that can detect and record simultaneous impacts has led to the possibility of 3-dimensional imaging of the sample. The last generation of 3-dimensional atom probes has been used to study the position of the different species of atoms in an alloy and to study the formation of atom clusters around impurities in neutron irradiated ferritic steels. (A.C.)

  5. Metal atom oxidation laser

    International Nuclear Information System (INIS)

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides

  6. Advances in atomic physics

    Directory of Open Access Journals (Sweden)

    Tharwat M. El-Sherbini

    2015-09-01

    Full Text Available In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University – Atomic Physics Group. Starting from the late 1960s – when the author first engaged in research – an overview is provided of the milestones in the fascinating landscape of atomic physics.

  7. Advances in atomic physics

    OpenAIRE

    Tharwat M. El-Sherbini

    2015-01-01

    Graphical abstract In this review article, important developments in the field of atomic physics are highlighted and linked to research works the author was involved in himself as a leader of the Cairo University – Atomic Physics Group. Starting from the late 1960s – when the author first engaged in research - an overview is provided of the milestones in the fascinating landscape of atomic physics.

  8. Atomic and Molecular Physics

    OpenAIRE

    Cohen-Tannoudji, Claude

    2015-01-01

    When physicists began to explore the world of atoms more precisely, as they endeavoured to understand its structure and the laws governing its behaviour, they soon encountered serious difficulties. Our intuitive concepts, based on our daily experience of the macroscopic world around us, proved to be completely erroneous on the atomic scale; the atom was incomprehensible within the framework of classical physics. In order to uncover these new mysteries, after a great deal of trial and error, e...

  9. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1997-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is primarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  10. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1995-01-01

    This series describes selected advances in the area of atomic spectroscopy. It is promarily intended for the reader who has a background in atmoic spectroscopy; suitable to the novice and expert. Although a widely used and accepted method for metal and non-metal analysis in a variety of complex samples, Advances in Atomic Spectroscopy covers a wide range of materials. Each Chapter will completely cover an area of atomic spectroscopy where rapid development has occurred.

  11. Metal atom oxidation laser

    Science.gov (United States)

    Jensen, R.J.; Rice, W.W.; Beattie, W.H.

    1975-10-28

    A chemical laser which operates by formation of metal or carbon atoms and reaction of such atoms with a gaseous oxidizer in an optical resonant cavity is described. The lasing species are diatomic or polyatomic in nature and are readily produced by exchange or other abstraction reactions between the metal or carbon atoms and the oxidizer. The lasing molecules may be metal or carbon monohalides or monoxides. (auth)

  12. Atomic Oxygen Effects

    Science.gov (United States)

    Miller, Sharon K. R.

    2014-01-01

    Atomic oxygen, which is the most predominant species in low Earth orbit, is highly reactive and can break chemical bonds on the surface of a wide variety of materials leading to volatilization or surface oxidation which can result in failure of spacecraft materials and components. This presentation will give an overview of how atomic oxygen reacts with spacecraft materials, results of space exposure testing of a variety of materials, and examples of failures caused by atomic oxygen.

  13. The Software Atom

    CERN Document Server

    Javanainen, Juha

    2016-01-01

    By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary set of angular-momentum degenerate energy levels, arbitrary light fields, and an applied magnetic field. As an example, we develop and implement perturbation theory to compute the polarizability of an atom in an experimentally relevant situation.

  14. Document Clustering Based on Semi-Supervised Term Clustering

    Directory of Open Access Journals (Sweden)

    Hamid Mahmoodi

    2012-05-01

    Full Text Available The study is conducted to propose a multi-step feature (term selection process and in semi-supervised fashion, provide initial centers for term clusters. Then utilize the fuzzy c-means (FCM clustering algorithm for clustering terms. Finally assign each of documents to closest associated term clusters. While most text clustering algorithms directly use documents for clustering, we propose to first group the terms using FCM algorithm and then cluster documents based on terms clusters. We evaluate effectiveness of our technique on several standard text collections and compare our results with the some classical text clustering algorithms.

  15. Melting Behaviour of Core-Shell Structured Ag-Rh Bimetallic Clusters

    Institute of Scientific and Technical Information of China (English)

    PAN Yang; CHENG Dao-Jian; HUANG Shi-Ping; WANG Wen-Chuan

    2007-01-01

    The me/ting behaviour of four typical core-shell structured 309-atom Ag-Rh bimetallic clusters, with decahedral and icosahedral geometric configurations, is investigated by using molecular dynamics simulation, based on the Sutton-Chen potential. The initial atomic configurations are obtained from semi-grand canonical ensemble Monte Carlo simulations. It is found that the melting point temperature Tm increases with the mole fraction of Rh in the bimetallic clusters, and Tm of Ag-Rh icosahedral clusters is higher than those of Ag-Rh decahedral clusters with the same Rh mole fraction. It is also found that the Ag atoms lie on the surface of Ag-Rh bimetallic clusters even after melting.

  16. Cluster State Quantum Computation and the Repeat-Until Scheme

    Science.gov (United States)

    Kwek, L. C.

    Cluster state computation or the one way quantum computation (1WQC) relies on an initially highly entangled state (called a cluster state) and an appropriate sequence of single qubit measurements along different directions, together with feed-forward based on the measurement results, to realize a quantum computation process. The final result of the computation is obtained by measuring the last remaining qubits in the computational basis. In this short tutorial on cluster state quantum computation, we will also describe the basic ideas of a cluster state and proceed to describe how a single qubit operation can be done on a cluster state. Recently, we proposed a repeat-until-success (RUS) scheme that could effectively be used to realize one-way quantum computer on a hybrid system of photons and atoms. We will briefly describe this RUS scheme and show how it can be used to entangled two distant stationary qubits.

  17. Advances in molecular vibrations and collision dynamics molecular clusters

    CERN Document Server

    Bacic, Zatko

    1998-01-01

    This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

  18. Quantum Theoretical Study of KCl and LiCl Clusters

    Science.gov (United States)

    Koetter, Ted; Hira, Ajit; Salazar, Justin; Jaramillo, Danelle

    2014-03-01

    This research focuses on the theoretical study of molecular clusters to examine the chemical properties of small KnClnandLinCln clusters (n = 2 - 20). The potentially important role of these molecular species in biochemical and medicinal processes is well known. This work applies the hybrid ab initio methods of quantum chemistry to derive the different alkali-halide (MnHn) geometries. Of particular interest is the competition between hexagonal ring geometries and rock salt structures. Electronic energies, rotational constants, dipole moments, and vibrational frequencies for these geometries are calculated. Magic numbers for cluster stability are identified and are related to the property of cluster compactness. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Calculations were performed to examine the interactions of these clusters with some atoms and molecules of biological interest, including O, O2, and Fe. Potential design of new medicinal drugs is explored.

  19. Ab Initio Study of KCl and NaCl Clusters

    Science.gov (United States)

    Brownrigg, Clifton; Hira, Ajit; Pacheco, Jose; Salazar, Justin

    2013-03-01

    We continue our interest in the theoretical study of molecular clusters to examine the chemical properties of small KnCln and NanCln clusters (n = 2 - 15). The potentially important role of these molecular species in biochemical and medicinal processes is well known. This work applies the hybrid ab initio methods of quantum chemistry to derive the different alkali-halide (MnHn) geometries. Of particular interest is the competition between hexagonal ring geometries and rock salt structures. Electronic energies, rotational constants, dipole moments, and vibrational frequencies for these geometries are calculated. Magic numbers for cluster stability are identified and are related to the property of cluster compactness. Mapping of the singlet, triplet, and quintet, potential energy surfaces is performed. Calculations have been performed to examine the interactions of these clusters with some atoms and molecules of biological interest, including O, O2, and Fe. The potential for design of new medicinal drugs is explored.

  20. Molecular Polarizability of Sc and C (Fullerene and Graphite Clusters

    Directory of Open Access Journals (Sweden)

    Francisco Torrens

    2001-05-01

    Full Text Available A method (POLAR for the calculation of the molecular polarizability is presented. It uses the interacting induced dipoles polarization model. As an example, the method is applied to Scn and Cn (fullerene and one-shell graphite model clusters. On varying the number of atoms, the clusters show numbers indicative of particularly polarizable structures. The are compared with reference calculations (PAPID. In general, the Scn calculated (POLAR and Cn computed (POLAR and PAPID are less polarizable than what is inferred from the bulk. However, the Scn calculated (PAPID are more polarizable than what is inferred. Moreover, previous theoretical work yielded the same trend for Sin, Gen and GanAsm small clusters. The high polarizability of the Scn clusters (PAPID is attributed to arise from dangling bonds at the surface of the cluster.

  1. Extended x-ray--absorption fine structure of small Cu and Ni clusters: Binding-energy and bond-length changes with cluster size

    Energy Technology Data Exchange (ETDEWEB)

    Apai, G.; Hamilton, J.F.; Stohr, J.; Thompson, A.

    1979-07-09

    Extended x-ray--absorption fine-structure measurements have been made on metal clusters of Cu and Ni which were formed by vapor deposition on amorphous carbon substrates. Small clusters of both elements show a substantial contraction of the nearest-neighbor metal-metal distance and an increase in binding energy for the onset of the K absorption edge. The results are explained by the increasing surface-to-volume ratio as the cluster size decreases resulting in a more free-atom--like configuration of the metal atoms.

  2. A configurational study of helium clusters doped with He(∗-) and He2(∗-).

    Science.gov (United States)

    Rodríguez-Cantano, Rocío; González-Lezana, Tomás; Villarreal, Pablo; Gianturco, Franco A

    2015-03-14

    Helium clusters doped with electronically excited atomic and molecular helium anions He(∗-) and He2(∗-) at T = 0.4 K are studied by means of path integral Monte Carlo calculations. Geometry and energetics of the systems with up to 32 solvating He atoms are characterised. The interactions between the anions and the neutral He atoms have been described by fitting previously reported ab initio points to analytical expressions. The HeN-He(∗-) clusters with N > 6 display a structure defined by a bipyramid which completely solvates the atomic anion, whereas the rest of surrounding He atoms form a dimple around that initial cage. On the contrary, the structures observed for the HeN-He2(∗-) clusters clearly show the dopant located outside the helium droplet, thereby confirming the heliophobic character of He2(∗-). PMID:25770536

  3. Evanescent Wave Atomic Mirror

    Science.gov (United States)

    Ghezali, S.; Taleb, A.

    2008-09-01

    A research project at the "Laboratoire d'électronique quantique" consists in a theoretical study of the reflection and diffraction phenomena via an atomic mirror. This poster presents the principle of an atomic mirror. Many groups in the world have constructed this type of atom optics experiments such as in Paris-Orsay-Villetaneuse (France), Stanford-Gaithersburg (USA), Munich-Heidelberg (Germany), etc. A laser beam goes into a prism with an incidence bigger than the critical incidence. It undergoes a total reflection on the plane face of the prism and then exits. The transmitted resulting wave out of the prism is evanescent and repulsive as the frequency detuning of the laser beam compared to the atomic transition δ = ωL-ω0 is positive. The cold atomic sample interacts with this evanescent wave and undergoes one or more elastic bounces by passing into backward points in its trajectory because the atoms' kinetic energy (of the order of the μeV) is less than the maximum of the dipolar potential barrier ℏΩ2/Δ where Ω is the Rabi frequency [1]. In fact, the atoms are cooled and captured in a magneto-optical trap placed at a distance of the order of the cm above the prism surface. The dipolar potential with which interact the slow atoms is obtained for a two level atom in a case of a dipolar electric transition (D2 Rubidium transition at a wavelength of 780nm delivered by a Titane-Saphir laser between a fundamental state Jf = l/2 and an excited state Je = 3/2). This potential is corrected by an attractive Van der Waals term which varies as 1/z3 in the Lennard-Jones approximation (typical atomic distance of the order of λ0/2π where λ0 is the laser wavelength) and in 1/z4 if the distance between the atom and its image in the dielectric is big in front of λ0/2π. This last case is obtained in a quantum electrodynamic calculation by taking into account an orthornormal base [2]. We'll examine the role of spontaneous emission for which the rate is inversely

  4. Improvement of graphene quality synthesized by cluster ion implantation

    International Nuclear Information System (INIS)

    Graphene was prepared by negative C4 cluster ion implantation at 5 keV/atom followed by vacuum thermal annealing and cooling. The surface morphology and structure of samples were studied by scanning electron microscopy, atomic force microscopy, and Raman spectroscopy. Improvement of the graphene quality was realized by optimization of the post thermal processes. 1–2 layer graphene was obtained with I2D/IG ratio of 1.43 and ID/IG ratio of 0.07 at the implantation dose of 12 × 1015 atoms/cm2 and annealed at 900 °C followed by cooling at 20 °C/min

  5. Van der Waals explosion of cold Rydberg clusters

    OpenAIRE

    Faoro, R.; Simonelli, C; Archimi, M.; Masella, G.; Valado, M. M.; Arimondo, E; Mannella, R.; Ciampini, D.; Morsch, O.

    2015-01-01

    We report on the direct measurement in real space of the effect of the van der Waals forces between individual Rydberg atoms on their external degrees of freedom. Clusters of Rydberg atoms with inter-particle distances of around 5 {\\mu}m are created by first generating a small number of seed excitations in a magneto-optical trap, followed by off-resonant excitation that leads to a chain of facilitated excitation events. After a variable expansion time the Rydberg atoms are field ionized, and ...

  6. A new clustering algorithm for scanning electron microscope images

    Science.gov (United States)

    Yousef, Amr; Duraisamy, Prakash; Karim, Mohammad

    2016-04-01

    A scanning electron microscope (SEM) is a type of electron microscope that produces images of a sample by scanning it with a focused beam of electrons. The electrons interact with the sample atoms, producing various signals that are collected by detectors. The gathered signals contain information about the sample's surface topography and composition. The electron beam is generally scanned in a raster scan pattern, and the beam's position is combined with the detected signal to produce an image. The most common configuration for an SEM produces a single value per pixel, with the results usually rendered as grayscale images. The captured images may be produced with insufficient brightness, anomalous contrast, jagged edges, and poor quality due to low signal-to-noise ratio, grained topography and poor surface details. The segmentation of the SEM images is a tackling problems in the presence of the previously mentioned distortions. In this paper, we are stressing on the clustering of these type of images. In that sense, we evaluate the performance of the well-known unsupervised clustering and classification techniques such as connectivity based clustering (hierarchical clustering), centroid-based clustering, distribution-based clustering and density-based clustering. Furthermore, we propose a new spatial fuzzy clustering technique that works efficiently on this type of images and compare its results against these regular techniques in terms of clustering validation metrics.

  7. Magnetic properties of iron cluster/chromium matrix nanocomposites

    Directory of Open Access Journals (Sweden)

    Arne Fischer

    2015-05-01

    Full Text Available A custom-designed apparatus was used for the fine-tuned co-deposition of preformed Fe clusters into antiferromagnetic Cr matrices. Three series of samples with precisely defined cluster sizes, with accuracy to a few atoms, and controlled concentrations were fabricated, followed by a complete characterization of structure and magnetic performance. Relevant magnetic characteristics, reflecting the ferromagnetic/antiferromagnetic coupling between Fe clusters and the Cr matrix, i.e., blocking temperature, coercivity field, and exchange bias were measured and their dependence on cluster size and cluster concentration in the matrix was analyzed. It is evident that the blocking temperatures are clearly affected by both the cluster size and their concentration in the Cr matrix. In contrast the coercivity shows hardly any dependence on size or inter-cluster distance. The exchange bias was found to be strongly sensitive to the cluster size but not to the inter-cluster distances. Therefore, it was concluded to be an effect that is purely localized at the interfaces.

  8. Magnetic properties of icosahedral MRu sub 1 sub 2 clusters

    CERN Document Server

    Deng Kai Ming; Xiao Chuan Yun; Wang Ke Lin

    1997-01-01

    The magnetic properties of icosahedral MRu sub 1 sub 2 clusters are studied using the discrete-variational local-spin-density-functional method, where M = V, Cr, Mn, Fe, Co, and Ni. The results show that all of the I sub h MRu sub 1 sub 2 clusters, just like the case for the I sub h Ru sub 1 sub 3 cluster, have double magnetic solutions. In contrast to the moment of 4 mu sub B for the I sub h Ru sub 1 sub 3 cluster, the total magnetic moments of the I sub h MRu sub 1 sub 2 clusters, ranging from 1 mu sub B to 20 mu sub B , have been changed greatly by the substitution of the central Ru atom with M. Among them, the NiRu sub 1 sub 2 cluster has a giant moment of 20 mu sub B. Furthermore, the NiRu sub 1 sub 2 cluster has nondegenerate ground state and could be expected to be remarkably stable. Therefore, for the purpose of enhancing the magnetic moment of the I sub h Ru sub 1 sub 3 cluster, Ni is a promising candidate as a dopant. Finally, we predict that all the I sub h MRu sub 1 sub 2 clusters except NiRu sub ...

  9. From collisions to clusters

    DEFF Research Database (Denmark)

    Loukonen, Ville; Bork, Nicolai; Vehkamaki, Hanna

    2014-01-01

    to overcome the possible initial non-optimal collision orientations. No post-collisional cluster break up is observed. The reasons for the efficient clustering are (i) the proton transfer reaction which takes place in each of the collision simulations and (ii) the subsequent competition over the proton...

  10. Cost-Effective Clustering

    CERN Document Server

    Gottlieb, S

    2001-01-01

    Small Beowulf clusters can effectively serve as personal or group supercomputers. In such an environment, a cluster can be optimally designed for a specific problem (or a small set of codes). We discuss how theoretical analysis of the code and benchmarking on similar hardware lead to optimal systems.

  11. Coma cluster of galaxies

    Science.gov (United States)

    1999-01-01

    Atlas Image mosaic, covering 34' x 34' on the sky, of the Coma cluster, aka Abell 1656. This is a particularly rich cluster of individual galaxies (over 1000 members), most prominently the two giant ellipticals, NGC 4874 (right) and NGC 4889 (left). The remaining members are mostly smaller ellipticals, but spiral galaxies are also evident in the 2MASS image. The cluster is seen toward the constellation Coma Berenices, but is actually at a distance of about 100 Mpc (330 million light years, or a redshift of 0.023) from us. At this distance, the cluster is in what is known as the 'Hubble flow,' or the overall expansion of the Universe. As such, astronomers can measure the Hubble Constant, or the universal expansion rate, based on the distance to this cluster. Large, rich clusters, such as Coma, allow astronomers to measure the 'missing mass,' i.e., the matter in the cluster that we cannot see, since it gravitationally influences the motions of the member galaxies within the cluster. The near-infrared maps the overall luminous mass content of the member galaxies, since the light at these wavelengths is dominated by the more numerous older stellar populations. Galaxies, as seen by 2MASS, look fairly smooth and homogeneous, as can be seen from the Hubble 'tuning fork' diagram of near-infrared galaxy morphology. Image mosaic by S. Van Dyk (IPAC).

  12. Clustering Text Data Streams

    Institute of Scientific and Technical Information of China (English)

    Yu-Bao Liu; Jia-Rong Cai; Jian Yin; Ada Wai-Chee Fu

    2008-01-01

    Clustering text data streams is an important issue in data mining community and has a number of applications such as news group filtering, text crawling, document organization and topic detection and tracing etc. However, most methods are similarity-based approaches and only use the TF*IDF scheme to represent the semantics of text data and often lead to poor clustering quality. Recently, researchers argue that semantic smoothing model is more efficient than the existing TF.IDF scheme for improving text clustering quality. However, the existing semantic smoothing model is not suitable for dynamic text data context. In this paper, we extend the semantic smoothing model into text data streams context firstly. Based on the extended model, we then present two online clustering algorithms OCTS and OCTSM for the clustering of massive text data streams. In both algorithms, we also present a new cluster statistics structure named cluster profile which can capture the semantics of text data streams dynamically and at the same time speed up the clustering process. Some efficient implementations for our algorithms are also given. Finally, we present a series of experimental results illustrating the effectiveness of our technique.

  13. Brightest Cluster Galaxy Identification

    Science.gov (United States)

    Leisman, Luke; Haarsma, D. B.; Sebald, D. A.; ACCEPT Team

    2011-01-01

    Brightest cluster galaxies (BCGs) play an important role in several fields of astronomical research. The literature includes many different methods and criteria for identifying the BCG in the cluster, such as choosing the brightest galaxy, the galaxy nearest the X-ray peak, or the galaxy with the most extended profile. Here we examine a sample of 75 clusters from the Archive of Chandra Cluster Entropy Profile Tables (ACCEPT) and the Sloan Digital Sky Survey (SDSS), measuring masked magnitudes and profiles for BCG candidates in each cluster. We first identified galaxies by hand; in 15% of clusters at least one team member selected a different galaxy than the others.We also applied 6 other identification methods to the ACCEPT sample; in 30% of clusters at least one of these methods selected a different galaxy than the other methods. We then developed an algorithm that weighs brightness, profile, and proximity to the X-ray peak and centroid. This algorithm incorporates the advantages of by-hand identification (weighing multiple properties) and automated selection (repeatable and consistent). The BCG population chosen by the algorithm is more uniform in its properties than populations selected by other methods, particularly in the relation between absolute magnitude (a proxy for galaxy mass) and average gas temperature (a proxy for cluster mass). This work supported by a Barry M. Goldwater Scholarship and a Sid Jansma Summer Research Fellowship.

  14. Structural optimization of Ag–Pd clusters based on different potential parameterizations

    International Nuclear Information System (INIS)

    Graphical abstract: The stable structures of bimetallic Ag–Pd clusters by density-functional-theory-fitted parameters and experimental-fitted parameters are compared based on Gupta potential by using adaptive immune optimization algorithm. Highlights: ► Global optimization of Ag–Pd clusters based on different parameters is performed. ► DFT-fitted parameters and experimental-fitted parameters are used. ► The differences of structures and excess energies are compared. ► The atomic distribution of Ag and Pd atoms in both Ag–Pd clusters is different. - Abstract: The putative stable structures of bimetallic Ag–Pd clusters are investigated. Gupta potential is applied to describe the interatomic interactions in Ag–Pd clusters. Experimental-fitted parameters and density-functional-theory (DFT)-fitted parameters are used to determine the lowest energy structures. Global optimization of AgmPdn (m + n = 15) and Ag3mPd38−3m (m = 1–12) clusters is performed using adaptive immune optimization algorithm (AIOA). The growth rules of Ag–Pd clusters for both sets of parameterizations are studied, and the differences of structures and excess energies are compared. With the order parameters adopted to show the atomic distribution in the clusters, it is shown that for both parameterized clusters silver atoms have strong tendencies towards segregating at the surface of the structures. However, for both potentials, the atomic distribution of Ag and Pd atoms in Ag–Pd clusters is different because of the geometrical and symmetrical difference.

  15. Structural, magnetic and electronic properties of FexCoyIrz (x + y + z = 5, 6) clusters: an ab initio study

    KAUST Repository

    Devi, Assa Aravindh Sasikala

    2014-05-01

    Investigations on freestanding binary and ternary clusters of Fe (x) Co (y) Ir (z) (x + y + z = 5, 6) are carried out using ab initio density functional theory techniques. The geometry, chemical order, binding energy, magnetic moment and electronic structure of the clusters are analyzed for the entire range of composition. Composition dependent structural transition is observed in the five atom clusters, while octahedral geometry prevailed in clusters with six atoms. Both the clusters show increment in binding energy with the increase in number of heterogeneous bonds. Analysis based on the chemical order parameter indicates that clusters favor mixing rather than segregation. The clusters exhibit ferromagnetic ordering and the inter-dependence of optimal cluster geometry to the magnetic moments and electronic structure is observed.

  16. Investigation of Cluster and Cluster Queuing System

    OpenAIRE

    Halifu, Saerda

    2008-01-01

    Cluster became main platform as parallel and distributed computing structure for high performance computing. Following the development of high performance computer architecture more and more different branches of natural science benefit fromhuge and efficient computational power. For instance bio-informatics, climate science, computational physics, computational chemistry, marine science, etc. Efficient and reliable computing powermay not only expending demand of existing high performance com...

  17. The Cluster Substructure - Alignment Connection

    CERN Document Server

    Plionis, M

    2002-01-01

    Using the APM cluster data we investigate whether the dynamical status of clusters is related to the large-scale structure of the Universe. We find that cluster substructure is strongly correlated with the tendency of clusters to be aligned with their nearest neighbour and in general with the nearby clusters that belong to the same supercluster. Furthermore, dynamically young clusters are more clustered than the overall cluster population. These are strong indications that cluster develop in a hierarchical fashion by anisotropy merging along the large-scale filamentary superclusters within which they are embedded.

  18. Electron scattering from 4He and Ne clusters: determination of the cluster density from the electronic surface barrier potential

    Science.gov (United States)

    Martini, K.; Toennies, J. P.; Winkler, C.

    1991-03-01

    A monoenergetic beam of electrons is scattered from a beam of 4He clusters. The angular distribution of the scattered electronically excited atoms and clusters is measured by an open Venetian-blind multiplier, which is rotatable in the plane of both beams. The threshold electron energy for excitation of the clusters shows a shift to higher energies with respect to the atom component by between 0.6 and 1.1 eV depending on the cluster source temperature T0 ( P0 = 20 bar in all experiments). The observed potential shift Eb is attributed to the surface barrier for penetration of the electrons into the cluster. From the known dependence of Eb on density the core densities of the helium clusters is estimated to vary between n = 1.2 × 10 22 cm -3 and n = 2.2 × 10 22 cm -3 for T0 = 14.9 and 11 K, respectively. The latter values agree with those for bulk liquid helium. For Ne clusters, Eb = 0.7 ± 0.3 eV independent of the source conditions.

  19. Cobalt cluster-assembled thin films deposited by low energy cluster beam deposition: Structural and magnetic investigations of deposited layers

    International Nuclear Information System (INIS)

    Cobalt cluster-assembled thin films were deposited on amorphous-carbon-coated copper grids and on silicon substrates at room temperature by low energy cluster beam deposition. Characterizations using high-resolution transmission electronic microscopy and atomic force microscopy reveal randomly stacked agglomerates of 9-11 nm diameter, which are themselves composed of small 3.6 nm diameter fcc cobalt clusters. The films are ferromagnetic up to room temperature and above, which implies that the clusters are exchange coupled. The approach to saturation is analyzed within the random anisotropy model. The values of the exchange coefficient A and the anisotropy constant K then derived are discussed. The temperature dependence of the coercivity below 100 K is discussed in terms of thermal activation effects. All results indicate that the fundamental entity governing the magnetic behaviors is constituted by the 9-11 nm diameter agglomerates rather than by the clusters themselves

  20. Job Oriented Monitoring Clusters

    Directory of Open Access Journals (Sweden)

    Vijayalaxmi Cigala,

    2011-03-01

    Full Text Available There has been a lot of development in the field of clusters and grids. Recently, the use of clusters has been on rise in every possible field. This paper proposes a system that monitors jobs onlarge computational clusters. Monitoring jobs is essential to understand how jobs are being executed. This helps us in understanding the complete life cycle of the jobs being executed on large clusters. Also, this paper describes how the information obtained by monitoring the jobs would help in increasing the overall throughput of clusters. Heuristics help in efficient job distribution among the computational nodes, thereby accomplishing fair job distribution policy. The proposed system would be capable of loadbalancing among the computational nodes, detecting failures, taking corrective actions after failure detection, job monitoring, system resource monitoring, etc.

  1. Pulsars in Globular Clusters

    CERN Document Server

    Camilo, F; Camilo, Fernando; Rasio, Frederic A.

    2005-01-01

    More than 100 radio pulsars have been detected in 24 globular clusters. The largest observed samples are in Terzan 5 and 47 Tucanae, which together contain 45 pulsars. Accurate timing solutions, including positions in the cluster, are known for many of these pulsars. Here we provide an observational overview of some properties of pulsars in globular clusters, as well as properties of the globular clusters with detected pulsars. The many recent detections also provide a new opportunity to re-examine theoretically the formation and evolution of recycled pulsars in globular clusters. Our brief review considers the most important dynamical interaction and binary evolution processes: collisions, exchange interactions, mass transfer, and common-envelope phases.

  2. Mathematical classification and clustering

    CERN Document Server

    Mirkin, Boris

    1996-01-01

    I am very happy to have this opportunity to present the work of Boris Mirkin, a distinguished Russian scholar in the areas of data analysis and decision making methodologies. The monograph is devoted entirely to clustering, a discipline dispersed through many theoretical and application areas, from mathematical statistics and combina­ torial optimization to biology, sociology and organizational structures. It compiles an immense amount of research done to date, including many original Russian de­ velopments never presented to the international community before (for instance, cluster-by-cluster versions of the K-Means method in Chapter 4 or uniform par­ titioning in Chapter 5). The author's approach, approximation clustering, allows him both to systematize a great part of the discipline and to develop many in­ novative methods in the framework of optimization problems. The optimization methods considered are proved to be meaningful in the contexts of data analysis and clustering. The material presented in ...

  3. On TPC cluster reconstruction

    CERN Document Server

    Dydak, F; Nefedov, Y; Wotschack, J; Zhemchugov, A

    2004-01-01

    For a bias-free momentum measurement of TPC tracks, the correct determination of cluster positions is mandatory. We argue in particular that (i) the reconstruction of the entire longitudinal signal shape in view of longitudinal diffusion, electronic pulse shaping, and track inclination is important both for the polar angle reconstruction and for optimum r phi resolution; and that (ii) self-crosstalk of pad signals calls for special measures for the reconstruction of the z coordinate. The problem of 'shadow clusters' is resolved. Algorithms are presented for accepting clusters as 'good' clusters, and for the reconstruction of the r phi and z cluster coordinates, including provisions for 'bad' pads and pads next to sector boundaries, respectively.

  4. Enhanced Ionization of Embedded Clusters by Electron-Transfer-Mediated Decay in Helium Nanodroplets.

    Science.gov (United States)

    LaForge, A C; Stumpf, V; Gokhberg, K; von Vangerow, J; Stienkemeier, F; Kryzhevoi, N V; O'Keeffe, P; Ciavardini, A; Krishnan, S R; Coreno, M; Prince, K C; Richter, R; Moshammer, R; Pfeifer, T; Cederbaum, L S; Mudrich, M

    2016-05-20

    We report the observation of electron-transfer-mediated decay (ETMD) involving magnesium (Mg) clusters embedded in helium (He) nanodroplets. ETMD is initiated by the ionization of He followed by removal of two electrons from the Mg clusters of which one is transferred to the He ion while the other electron is emitted into the continuum. The process is shown to be the dominant ionization mechanism for embedded clusters for photon energies above the ionization potential of He. For Mg clusters larger than five atoms we observe stable doubly ionized clusters. Thus, ETMD provides an efficient pathway to the formation of doubly ionized cold species in doped nanodroplets. PMID:27258866

  5. Atoms, Molecules, and Compounds

    CERN Document Server

    Manning, Phillip

    2007-01-01

    Explores the atoms that govern chemical processes. This book shows how the interactions between simple substances such as salt and water are crucial to life on Earth and how those interactions are predestined by the atoms that make up the molecules.

  6. Multiphoton ionization of atoms

    International Nuclear Information System (INIS)

    The paper is devoted to the analysis of high intensity effects which result from multiphoton ionization of atoms in a high laser intensity, ranging from 1010 to 1015 W cm-2. Resonant multiphoton ionization of atoms, the production of multiply charged ions, and electron energy spectra, are all discussed. (U.K.)

  7. When Atoms Want

    Science.gov (United States)

    Talanquer, Vicente

    2013-01-01

    Chemistry students and teachers often explain the chemical reactivity of atoms, molecules, and chemical substances in terms of purposes or needs (e.g., atoms want or need to gain, lose, or share electrons in order to become more stable). These teleological explanations seem to have pedagogical value as they help students understand and use…

  8. Atomic Energy Control Board

    International Nuclear Information System (INIS)

    This paper has been prepared to provide an overview of the responsibilities and activities of the Atomic Energy Control Board. It is designed to address questions that are often asked concerning the establishment of the Atomic Energy Control Board, its enabling legislation, licensing and compliance activities, federal-provincial relationships, international obligations, and communications with the public

  9. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    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.

  10. Structural properties of small rhodium clusters

    Science.gov (United States)

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

    2015-04-01

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

  11. A <= 6 helium clusters using soft core potentials

    CERN Document Server

    Gattobigio, M; Viviani, M

    2011-01-01

    In this work we investigate small clusters of helium atoms using the hyperspherical harmonic basis. We consider systems with $A=2,3,4,5,6$ atoms with an inter-particle potential which does not present a strong repulsion at short distances. We use an attractive gaussian potential that reproduces the values of the dimer binding energy, the atom-atom scattering length, and the effective range obtained with one of the widely used He-He interactions, the LM2M2 potential. In systems with more than two atoms we consider a repulsive three-body force that, by construction, reproduces the trimer binding energy of the LM2M2 potential. With this model, consisting in the sum of a two- and three-body potential, we have calculated the spectrum of clusters formed by four, five and six helium atoms. We have found that these systems present two bound states, one deep and one shallow close to the threshold fixed by the energy of the $(A-1)$-atom system. Universal relations between the energies of the excited state of the $A$-at...

  12. Atomic diffusion in stars

    CERN Document Server

    Michaud, Georges; Richer, Jacques

    2015-01-01

    This book gives an overview of atomic diffusion, a fundamental physical process, as applied to all types of stars, from the main sequence to neutron stars. The superficial abundances of stars as well as their evolution can be significantly affected. The authors show where atomic diffusion plays an essential role and how it can be implemented in modelling.  In Part I, the authors describe the tools that are required to include atomic diffusion in models of stellar interiors and atmospheres. An important role is played by the gradient of partial radiative pressure, or radiative acceleration, which is usually neglected in stellar evolution. In Part II, the authors systematically review the contribution of atomic diffusion to each evolutionary step. The dominant effects of atomic diffusion are accompanied by more subtle effects on a large number of structural properties throughout evolution. One of the goals of this book is to provide the means for the astrophysicist or graduate student to evaluate the importanc...

  13. Antiprotonic-hydrogen atoms

    International Nuclear Information System (INIS)

    Experimental studies of antiprotonic-hydrogen atoms have recently made great progress following the commissioning of the low energy antiproton facility (LEAR) at CERN in 1983. At the same time our understanding of the atomic cascade has increased considerably through measurements of the X-ray spectra. The life history of the p-bar-p atom is considered in some detail, from the initial capture of the antiproton when stopping in hydrogen, through the atomic cascade with the emission of X-rays, to the final antiproton annihilation and production of mesons. The experiments carried out at LEAR are described and the results compared with atomic cascade calculations and predictions of strong interaction effects. (author)

  14. Moving Single Atoms

    Science.gov (United States)

    Stuart, Dustin

    2016-05-01

    Single neutral atoms are promising candidates for qubits, the fundamental unit of quantum information. We have built a set of optical tweezers for trapping and moving single Rubidium atoms. The tweezers are based on a far off-resonant dipole trapping laser focussed to a 1 μm spot with a single aspheric lens. We use a digital micromirror device (DMD) to generate dynamic holograms of the desired arrangement of traps. The DMD has a frame rate of 20 kHz which, when combined with fast algorithms, allows for rapid reconfiguration of the traps. We demonstrate trapping of up to 20 atoms in arbitrary arrangements, and the transport of a single-atom over a distance of 14 μm with continuous laser cooling, and 5 μm without. In the meantime, we are developing high-finesse fibre-tip cavities, which we plan to use to couple pairs of single atoms to form a quantum network.

  15. Structures, stabilities, and electronic properties of F-doped Sin (n = 1 ∼ 12) clusters: Density functional theory investigation

    International Nuclear Information System (INIS)

    The geometries, stabilities, and electronic properties of FSin (n = 1 ∼ 12) clusters are systematically investigated by using first-principles calculations based on the hybrid density-functional theory at the B3LYP/6-311G level. The geometries are found to undergo a structural change from two-dimensional to three-dimensional structure when the cluster size n equals 3. On the basis of the obtained lowest-energy geometries, the size dependencies of cluster properties, such as averaged binding energy, fragmentation energy, second-order energy difference, HOMO—LUMO (highest occupied molecular orbital—lowest unoccupied molecular orbital) gap and chemical hardness, are discussed. In addition, natural population analysis indicates that the F atom in the most stable FSin cluster is recorded as being negative and the charges always transfer from Si atoms to the F atom in the FSin clusters. (atomic and molecular physics)

  16. Melting properties of mixed Ni13-xAlx(x=0 to 13) clusters

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni13-xAlx(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature Tm calculated from Lindemanns criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni12Al, Ni7Al6, Ni6Al7, Ni5Al8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.

  17. Formation and local electronic structure of Ge clusters on Si(111)-7×7 surfaces

    Institute of Scientific and Technical Information of China (English)

    Ma Hai-Feng; Xu Ming-Chun; Yang Bing; Shi Dong-Xia; Guo Hai-Ming; Pang Shi-Jin; Gao Hong-Jun

    2007-01-01

    We report the formation and local electronic structure of Ge clusters on the Si(111)-7×7 surface studied by using variable temperature scanning tunnelling microscopy (VT-STM) and low-temperature scanning tunnelling spectroscopy (STS). Atom-resolved STM images reveal that the Ge atoms are prone to forming clusters with 1.0 nm in diameter for coverage up to 0.12 ML. Such Ge clusters preferentially nucleate at the centre of the faulted-half unit cells, leading to the 'dark sites' of Si centre adatoms from the surrounding three unfaulted-half unit cells in filled-state images. Biasdependent STM images show the charge transfer from the neighbouring Si adatoms to Ge clusters. Low-temperature STS of the Ge clusters reveals that there is a band gap on the Ge cluster and the large voltage threshold is about 0.9 V.

  18. Density functional study of Agn-1Y (n =2-10) clusters

    Institute of Scientific and Technical Information of China (English)

    Liu Xiao-Yong; Zhu Zheng-He; Sheng Yong

    2011-01-01

    properties of Agn-1Y (n =2-10) clusters in this paper.The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level.Meanwhile,the differences in geometry,stability and electronic properties between Agn and Agn-1Y (n =2-10) clusters are also studied.The results show that for the doping of the yttrium atoms,the structures and the average binding lengths of the Agn clusters are greatly changed. In addition,the thermodynamic stabilities of the Agn clusters are enhanced generally with the doping of the Y atoms.In addition,the chemical stabilities of the Agn- 1 Y clusters are still improved compared with that of the three-dimensional Agn clusters.

  19. Platinum Clusters on Vacancy-Type Defects of Nanometer-Sized Graphene Patches

    Directory of Open Access Journals (Sweden)

    Hisayoshi Kobayashi

    2012-07-01

    Full Text Available Density functional theory calculations found that spin density distributions of platinum clusters adsorbed on nanometer-size defective graphene patches with zigzag edges deviate strongly from those in the corresponding bare clusters, due to strong Pt-C interactions. In contrast, platinum clusters on the pristine patch have spin density distributions similar to the bare cases. The different spin density distributions come from whether underlying carbon atoms have radical characters or not. In the pristine patch, center carbon atoms do not have spin densities, and they cannot influence radical characters of the absorbed cluster. In contrast, radical characters appear on the defective sites, and thus spin density distributions of the adsorbed clusters are modulated by the Pt-C interactions. Consequently, characters of platinum clusters adsorbed on the sp2 surface can be changed by introducing vacancy-type defects.

  20. Comment: on the derivation of coupled cluster equations

    Energy Technology Data Exchange (ETDEWEB)

    Paldus, J.; Cizek, J. (Waterloo Univ., Ontario (Canada))

    1985-02-01

    The derivation of an explicit form of the coupled cluster equations using the time-independent formalism and its various aspects are discussed in view of a recent derivation given by Dabrowski. Various earlier derivations are compared as well as different requirements needed in nuclear and molecular or atomic applications.