WorldWideScience

Sample records for atomic clusters

  1. Atomic clusters with addressable complexity

    Science.gov (United States)

    Wales, David J.

    2017-02-01

    A general formulation for constructing addressable atomic clusters is introduced, based on one or more reference structures. By modifying the well depths in a given interatomic potential in favour of nearest-neighbour interactions that are defined in the reference(s), the potential energy landscape can be biased to make a particular permutational isomer the global minimum. The magnitude of the bias changes the resulting potential energy landscape systematically, providing a framework to produce clusters that should self-organise efficiently into the target structure. These features are illustrated for small systems, where all the relevant local minima and transition states can be identified, and for the low-energy regions of the landscape for larger clusters. For a 55-particle cluster, it is possible to design a target structure from a transition state of the original potential and to retain this structure in a doubly addressable landscape. Disconnectivity graphs based on local minima that have no direct connections to a lower minimum provide a helpful way to visualise the larger databases. These minima correspond to the termini of monotonic sequences, which always proceed downhill in terms of potential energy, and we identify them as a class of biminimum. Multiple copies of the target cluster are treated by adding a repulsive term between particles with the same address to maintain distinguishable targets upon aggregation. By tuning the magnitude of this term, it is possible to create assemblies of the target cluster corresponding to a variety of structures, including rings and chains.

  2. Determination of atomic cluster structure with cluster fusion algorithm

    DEFF Research Database (Denmark)

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

    2005-01-01

    We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters.......We report an efficient scheme of global optimization, called cluster fusion algorithm, which has proved its reliability and high efficiency in determination of the structure of various atomic clusters....

  3. 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.

  4. 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

  5. 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

  6. 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.

  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. 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.

  11. Ab initio calculations and modelling of atomic cluster structure

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Lyalin, Andrey G.; Greiner, Walter

    2004-01-01

    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....

  12. 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)

  13. 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.

  14. 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.

  15. A liquid drop model for embedded atom method cluster energies

    Science.gov (United States)

    Finley, C. W.; Abel, P. B.; Ferrante, J.

    1996-01-01

    Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of six metals, Ag, Au, Cu, Ni, Pd, and Pt have been calculated using the Embedded Atom Method (EAM). The average energy per atom as a function of cluster size has been fit to a liquid drop model, giving estimates of the surface and curvature energies. The liquid drop model gives a good representation of the relationship between average energy and cluster size. As a test the resulting surface energies are compared to EAM surface energy calculations for various low-index crystal faces with reasonable agreement.

  16. 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.

  17. 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....

  18. Atomic cluster collisions: ISACC-2015 (7th International Symposium)*

    Science.gov (United States)

    Prosmiti, Rita; Villarreal, Pablo; Delgado-Barrio, Gerardo; Solov'yov, Andey V.

    2017-02-01

    The ISACC 2015 brought together nearly a hundred scientists in the field of atomic and molecular cluster physics from around the world. We deliver the Editorial of a topical issue compiling/presenting original research results from some of the participants on both experimental and theoretical studies involving research areas from small clusters to extended molecular systems in the field.

  19. 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...

  20. Preparation of Cluster States for Many Atoms in Cavity QED

    Institute of Scientific and Technical Information of China (English)

    ZHAN Zhi-Ming

    2007-01-01

    We propose a scheme for the generation of the cluster states for many atoms in cavity QED. In our scheme,the atoms are sent through nonresonant cavity fields in the vacuum states. The cavity fields are only virtually excited and no quantum information will be transferred from the atoms to the cavity fields. The advantage is that the cavities are suppressed during the procedure. The scheme can also be generalized to the ion trap system.

  1. Long-Range Correlations in Small Atomic Clusters

    Science.gov (United States)

    Nayak, Saroj K.; Ramaswamy, R.

    We study the power spectrum of fluctuations in the potential energy of atoms in small rare-gas clusters. At temperatures when the cluster is in a liquid-like state the spectra have a “1/f” dependence over a wide range of frequency f. This behavior is distinctly different from both the solid phase of clusters or bulk liquid, and is indicative of long-range temporal correlations. The origins of this phenomenon is explored by studying the individual potential-energy distributions in pure and mixed rare-gas clusters, Xe55 and ArXe54, via molecular dynamics simulations. Substitution of atomic impurities acts as an effective probe of the dynamics, and we observe that long-lived memory effects have their origins in hierarchical relaxation processes arising in the motion of the atoms from the surface to the core and vice-versa.

  2. 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.

  3. 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.

  4. 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.

  5. Spin magnetic moments from single atoms to small Cr clusters

    Energy Technology Data Exchange (ETDEWEB)

    Boeglin, C.; Decker, R.; Bulou, H.; Scheurer, F.; Chado, I. [IPCMS-GSI - UMR 7504, 67037 Strasbourg Cedex (France); Ohresser, P. [LURE, 91405 Orsay (France); Dhesi, S.S. [ESRF, BP 220, 38043 Grenoble Cedex (France); Present permanent address: Diamond Light Source, Chilton, Didcot OX11 0QX (United Kingdom); Gaudry, E. [LMCP, 4, place Jussieu, 75252 Paris (France); Lazarovits, B. [CCMS, T.U. Vienna, Gumpendorfstr. 1a, 1060 Wien (Austria)

    2005-07-01

    Morphology studies at the first stages of the growth of Cr/Au(111) are reported and compared to the magnetic properties of the nanostructures. We analyze by Scanning Tunneling Microscopy and Low Energy Electron Diffraction the Cr clusters growth between 200 K and 300 K. In the early stages of the growth the morphology of the clusters shows monoatomic high islands located at the kinks of the herringbone reconstructed Au(111) surface. By X-ray Magnetic Circular Dichroism performed on the Cr L{sub 2,3} edges it is shown that the temperature dependent morphology strongly influences the magnetic properties of the Cr clusters. We show that in the sub-monolayer regime Cr clusters are antiferromagnetic and paramagnetic when the size reaches the atomic limit. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. 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.

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

    Institute of Scientific and Technical Information of China (English)

    YU Li-Zhi; WU Tao

    2013-01-01

    A scheme for probabilistic teleportation of an unknown three-atom entangled state via a five-atom nonmaximally entangled duster 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 channei,the probabilistic teleportation scheme becomes usual teleportation,the successful probability being 100%.

  8. 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)].

  9. Theory for the atomic shell structure of the cluster magnetic moment and magnetoresistance of a cluster ensemble

    Science.gov (United States)

    Jensen, P. J.; Bennemann, K. H.

    1995-12-01

    We present a simple theory for the cluster size dependence of the average cluster magnetic moment of transition metal clusters. Assuming a local environmental dependence of the atomic magnetic moments, the cluster magnetization exhibits a magnetic shell structure, reflecting the atomic structure of the cluster. Thus, the observed oscillations of the average cluster magnet moment may serve as a fingerprint of the cluster geometry. We also discuss the giant magnetoresistance (GMR) exhibited by an ensemble of magnetic clusters embedded in a metallic matrix. It is shown that the magnetic anisotropy affects strongly the magnetization of the cluster ensemble under certain conditions. Since the GMR depends on the cluster ensemble magnetization, it can be used to determine the cluster magnetic anisotropy energy.

  10. 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.

  11. Advanced Electrochemistry of Individual Metal Clusters Electrodeposited Atom by Atom to Nanometer by Nanometer.

    Science.gov (United States)

    Kim, Jiyeon; Dick, Jeffrey E; Bard, Allen J

    2016-11-15

    Metal clusters are very important as building blocks for nanoparticles (NPs) for electrocatalysis and electroanalysis in both fundamental and applied electrochemistry. Attention has been given to understanding of traditional nucleation and growth of metal clusters and to their catalytic activities for various electrochemical applications in energy harvesting as well as analytical sensing. Importantly, understanding the properties of these clusters, primarily the relationship between catalysis and morphology, is required to optimize catalytic function. This has been difficult due to the heterogeneities in the size, shape, and surface properties. Thus, methods that address these issues are necessary to begin understanding the reactivity of individual catalytic centers as opposed to ensemble measurements, where the effect of size and morphology on the catalysis is averaged out in the measurement. This Account introduces our advanced electrochemical approaches to focus on each isolated metal cluster, where we electrochemically fabricated clusters or NPs atom by atom to nanometer by nanometer and explored their electrochemistry for their kinetic and catalytic behavior. Such approaches expand the dimensions of analysis, to include the electrochemistry of (1) a discrete atomic cluster, (2) solely a single NP, or (3) individual NPs in the ensemble sample. Specifically, we studied the electrocatalysis of atomic metal clusters as a nascent electrocatalyst via direct electrodeposition on carbon ultramicroelectrode (C UME) in a femtomolar metal ion precursor. In addition, we developed tunneling ultramicroelectrodes (TUMEs) to study electron transfer (ET) kinetics of a redox probe at a single metal NP electrodeposited on this TUME. Owing to the small dimension of a NP as an active area of a TUME, extremely high mass transfer conditions yielded a remarkably high standard ET rate constant, k(0), of 36 cm/s for outer-sphere ET reaction. Most recently, we advanced nanoscale

  12. Protein-protected luminescent noble metal quantum clusters: an emerging trend in atomic cluster nanoscience.

    Science.gov (United States)

    Xavier, Paulrajpillai Lourdu; Chaudhari, Kamalesh; Baksi, Ananya; Pradeep, Thalappil

    2012-01-01

    Noble metal quantum clusters (NMQCs) are the missing link between isolated noble metal atoms and nanoparticles. NMQCs are sub-nanometer core sized clusters composed of a group of atoms, most often luminescent in the visible region, and possess intriguing photo-physical and chemical properties. A trend is observed in the use of ligands, ranging from phosphines to functional proteins, for the synthesis of NMQCs in the liquid phase. In this review, we briefly overview recent advancements in the synthesis of protein protected NMQCs with special emphasis on their structural and photo-physical properties. In view of the protein protection, coupled with direct synthesis and easy functionalization, this hybrid QC-protein system is expected to have numerous optical and bioimaging applications in the future, pointers in this direction are visible in the literature.

  13. 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.

  14. Computer Simulation of Ordering and Atom Clustering in Aging Binary AI-Li Alloy

    Institute of Scientific and Technical Information of China (English)

    LIXiao-ling; CHENZheng; WANGYong-xin; HUMing-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.

  15. Structure and atomic vibrations in bimetallic Ni13 - n Al n clusters

    Science.gov (United States)

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

    2015-04-01

    The binding energy, equilibrium geometry, and vibration frequencies in bimetallic clusters Ni13 - n Al n ( n = 0-13) have been calculated using the embedded atom method potentials. It has been shown that the icosahedral structure is the most stable in monoatomic and bimetallic clusters. A tendency of Al atoms to segregate on the cluster surface has been revealed in agreement with the experimental data. The calculations of the atomic vibrations have shown the nonmonotonic dependence of the minimum and maximum vibration frequencies of cluster atoms on its composition and the coupling of their extreme values with the most stable atomic configuration. The increase in the number of Al atoms leads to the shift of the frequency spectrum and the substantial redistribution of the localization of vibrations on the cluster atoms.

  16. 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.

  17. Bubble growth from clustered hydrogen and helium atoms in tungsten under a fusion environment

    Science.gov (United States)

    You, Yu-Wei; Kong, Xiang-Shan; Wu, Xuebang; Liu, C. S.; Chen, J. L.; Luo, G.-N.

    2017-01-01

    Bubbles seriously degrade the mechanical properties of tungsten and thus threaten the safety of nuclear fusion devices, however, the underlying atomic mechanism of bubble growth from clustered hydrogen and helium atoms is still mysterious. In this work, first-principles calculations are therefore carried out to assess the stability of tungsten atoms around both hydrogen and helium clusters. We find that the closest vacancy-formation energies of interstitial hydrogen and helium clusters are substantially decreased. The first-nearest and second-nearest vacancy-formation energies close to vacancy-hydrogen clusters decrease in a step-like way to  ˜0, while those close to vacancy-helium clusters are reduced almost linearly to  ˜-5.46 eV when atom number reaches 10. The vacancy-formation energies closest to helium clusters are more significantly reduced than those nearest to hydrogen clusters, whatever the clusters are embedded at interstitial sites or vacancies. The reduction of vacancy-formation energies results in instability and thus emission of tungsten atoms close to interstitial helium and vacancy-helium clusters, which illustrates the experimental results, that the tungsten atoms can be emitted from the vicinity of vacancy-helium clusters. In addition, the emission of unstable tungsten atoms close to hydrogen clusters may become possible once they are disturbed by the environment. The emission of tungsten atoms facilitates the growth and evolution of hydrogen and helium clusters and ultimately the bubble formation. The results also explain the bubble formation even if no displacement damage is produced in tungsten exposed to low-energy hydrogen and helium plasma.

  18. 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.

  19. Evolution of nonlinear optical properties: from gold atomic clusters to plasmonic nanocrystals.

    Science.gov (United States)

    Philip, Reji; Chantharasupawong, Panit; Qian, Huifeng; Jin, Rongchao; Thomas, Jayan

    2012-09-12

    Atomic clusters of metals are an emerging class of extremely interesting materials occupying the intermediate size regime between atoms and nanoparticles. Here we report the nonlinear optical (NLO) characteristics of ultrasmall, atomically precise clusters of gold, which are smaller than the critical size for electronic energy quantization (∼2 nm). Our studies reveal remarkable features of the distinct evolution of the optical nonlinearity as the clusters progress in size from the nonplasmonic regime to the plasmonic regime. We ascertain that the smallest atomic clusters do not show saturable absorption at the surface plasmon wavelength of larger gold nanocrystals (>2 nm). Consequently, the third-order optical nonlinearity in these ultrasmall gold clusters exhibits a significantly lower threshold for optical power limiting. This limiting efficiency, which is superior to that of plasmonic nanocrystals, is highly beneficial for optical limiting applications.

  20. 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.

  1. 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.

  2. 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.

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

    Science.gov (United States)

    Uţă, M M; King, R B

    2012-05-31

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

  4. 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.

  5. Semiclassical Szego limit of resonance clusters for the hydrogen atom Stark Hamiltonian

    CERN Document Server

    Hislop, Peter D

    2011-01-01

    We study the weighted averages of resonance clusters for the hydrogen atom with a Stark electric field in the weak field limit. We prove a semiclassical Szego-type theorem for resonance clusters showing that the limiting distribution of the resonance shifts concentrates on the classical energy surface corresponding to a rescaled eigenvalue of the hydrogen atom Hamiltonian. This result extends Szego-type results on eigenvalue clusters to resonance clusters. There are two new features in this work: first, the study of resonance clusters requires the use of non self-adjoint operators, and second, the Stark perturbation is unbounded so control of the perturbation is achieved using localization properties of coherent states corresponding to hydrogen atom eigenvalues.

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

    Science.gov (United States)

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

    2010-11-01

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

  7. Quantitative binomial distribution analyses of nanoscale like-solute atom clustering and segregation in atom probe tomography data.

    Science.gov (United States)

    Moody, Michael P; Stephenson, Leigh T; Ceguerra, Anna V; Ringer, Simon P

    2008-07-01

    The applicability of the binomial frequency distribution is outlined for the analysis of the evolution nanoscale atomic clustering of dilute solute in an alloy subject to thermal ageing in 3D atom probe data. The conventional chi(2) statistics and significance testing are demonstrated to be inappropriate for comparison of quantity of solute segregation present in two or more different sized system. Pearson coefficient, mu, is shown to normalize chi(2) with respect to sample size over an order of magnitude. A simple computer simulation is implemented to investigate the binomial analysis and infer meaning in the measured value of mu over a series of systems at different solute concentrations and degree of clustering. The simulations replicate the form of experimental data and demonstrate the effect of detector efficiency to significantly underestimate the measured segregation. The binomial analysis is applied to experimental atom probe data sets and complementary simulations are used to interpret the results.

  8. 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.

  9. 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...... 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...

  10. 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.

  11. Cluster Fusion: Face-Fused Nine-Atom Deltahedral Clusters in [Sn14 Ni(CO)](4.).

    Science.gov (United States)

    Perla, Luis G; Sevov, Slavi C

    2016-06-01

    The title anion was synthesized by heating dimethylformamide (DMF) solution of the known Ni-centered and Ni(CO)-capped tin clusters [Ni@Sn9 Ni(CO)](3-) . The new anion represents the first example of face-fused nine-atom molecular clusters. The two clusters are identical elongated tricapped trigonal prisms of nido-[Sn8 Ni(CO)](6-) with nickel at one of the capping positions. They are fused along a triangular face adjacent to a trigonal prismatic base and made of two Sn and one Ni atoms. The new anion is structurally characterized by single-crystal X-ray diffraction in the compound (K[222-crypt])4 [Sn14 Ni(CO)]⋅DMF. Its presence in solution is corroborated by electrospray mass spectrometry.

  12. 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.

  13. Self-diffusion dynamic behavior of atomic clusters on Re(0 0 0 1) surface

    Energy Technology Data Exchange (ETDEWEB)

    Liu Fusheng [Department of Applied Physics, Hunan University, Changsha 410082 (China); Hu Wangyu, E-mail: wangyuhu2001cn@yahoo.com.cn [Department of Applied Physics, Hunan University, Changsha 410082 (China); Deng Huiqiu; Luo Wenhua; Xiao Shifang [Department of Applied Physics, Hunan University, Changsha 410082 (China); Yang Jianyu [Department of Maths and Physics, Hunan Institute of Engineering, Xiangtan 411104 (China)

    2009-08-15

    Using molecular dynamics simulations and a modified analytic embedded atom potential, the self-diffusion dynamics of rhenium atomic clusters up to seven atoms on Re(0 0 0 1) surface have been studied in the temperature ranges from 600 K to 1900 K. The simulation time varies from 20 ns to 200 ns according to the cluster sizes and the temperature. The heptamer and trimer are more stable comparing to other neighboring non-compact clusters. The diffusion coefficients of clusters are derived from the mean square displacement of cluster's mass-center, and diffusion prefactors D{sub 0} and activation energies E{sub a} are derived from the Arrhenius relation. It is found that the Arrhenius relation of the adatom can be divided into two parts at different temperature range. The activation energy of clusters increases with the increasing of the atom number in clusters. The prefactor of the heptamer is 2-3 orders of magnitude higher than a usual prefactor because of a large number of nonequivalent diffusion processes. The trimer and heptamer are the nuclei at different temperature range according to the nucleation theory.

  14. MD simulation of atomic displacement cascades near chromium-rich clusters in FeCr alloy

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonchev, M., E-mail: tikhonchev@sv.ulsu.ru [Ulyanovsk State University, Research Institute of Technology, 42 Leo Tolstoy St., 432970 Ulyanovsk (Russian Federation); Svetukhin, V. [Ulyanovsk State University, Research Institute of Technology, 42 Leo Tolstoy St., 432970 Ulyanovsk (Russian Federation); Gaganidze, E. [Karlsruhe Institute of Technology, Institute for Applied Materials, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Karlsruhe (Germany)

    2013-11-15

    The paper reports simulation of cascades in Fe–9 at.%Cr binary alloy containing chromium-rich clusters. The simulation is performed by the molecular dynamics method at the initial temperature of 300 K and primary knock-on atom energy of 15 and 20 keV. Spherical clusters containing 95 at.% of Cr with diameter of 1–5 nm have been considered. The properties of cascade evolution in the presence of chromium-rich cluster are studied. It is shown that these clusters tend to dissolve in collision cascades. However, clusters with diameter of ⩾3 nm exhibit only slight modifications and can be considered stable. Parameters of small (1–2 nm) clusters can change significantly and, in some cases, a 1 nm cluster can be totally dissolved.

  15. 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 ...

  16. Structure and analysis of atomic vibrations in clusters of Cu n ( n ≤ 20)

    Science.gov (United States)

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

    2013-02-01

    The binding energy, equilibrium geometry, and vibration frequencies of free clusters Cu n (2 ≤ n ≤ 20) are calculated using the potentials of interatomic interactions found using the tight-binding approximation. The nonmonotonic dependence of the clusters' minimum vibration frequency on their sizes and the extreme values for the number of atoms in a cluster n = 4, 6, 13, and 19 is demonstrated. It is noted that this result agrees with the theoretical and experimental data on stable structures of small and medium metallic clusters.

  17. 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.

  18. 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.

  19. High Intensity Femtosecond XUV Pulse Interactions with Atomic Clusters: Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Ditmire, Todd [Univ. of Texas, Austin, TX (United States). Center for High Energy Density Science

    2016-10-12

    We propose to expand our recent studies on the interactions of intense extreme ultraviolet (XUV) femtosecond pulses with atomic and molecular clusters. The work described follows directly from work performed under BES support for the past grant period. During this period we upgraded the THOR laser at UT Austin by replacing the regenerative amplifier with optical parametric amplification (OPA) using BBO crystals. This increased the contrast of the laser, the total laser energy to ~1.2 J , and decreased the pulse width to below 30 fs. We built a new all reflective XUV harmonic beam line into expanded lab space. This enabled an increase influence by a factor of 25 and an increase in the intensity by a factor of 50. The goal of the program proposed in this renewal is to extend this class of experiments to available higher XUV intensity and a greater range of wavelengths. In particular we plan to perform experiments to confirm our hypothesis about the origin of the high charge states in these exploding clusters, an effect which we ascribe to plasma continuum lowering (ionization potential depression) in a cluster nano-­plasma. To do this we will perform experiments in which XUV pulses of carefully chosen wavelength irradiate clusters composed of only low-Z atoms and clusters with a mixture of this low-­Z atom with higher Z atoms. The latter clusters will exhibit higher electron densities and will serve to lower the ionization potential further than in the clusters composed only of low Z atoms. This should have a significant effect on the charge states produced in the exploding cluster. We will also explore the transition of explosions in these XUV irradiated clusters from hydrodynamic expansion to Coulomb explosion. The work proposed here will explore clusters of a wider range of constituents, including clusters from solids. Experiments on clusters from solids will be enabled by development we performed during the past grant period in which we constructed and

  20. Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters.

    Science.gov (United States)

    Krishtal, Alisa; Senet, Patrick; Van Alsenoy, Christian

    2010-10-21

    An analysis of the atomic polarizabilities α in stoichiometric aluminum phosphide clusters, computed at the MP2 and density functional theory (DFT) levels, the latter using the B3LYP functional, and partitioned using the classic and iterative versions of the Hirshfeld method, is presented. Two sets of clusters are examined: the ground-state Al(n)P(n) clusters (n=2-9) and the prolate clusters (Al(2)P(2))(N) and (Al(3)P(3))(N) (N≤6). In the ground-state clusters, the mean polarizability per atom, i.e., α/2n, decreases with the cluster size but shows peaks at n=5 and at n=7. We demonstrate that these peaks can be explained by a large polarizability of the Al atoms and by a low polarizability of the P atoms in Al(5)P(5) and Al(7)P(7) due to the presence of homopolar bonds in these clusters. We show indeed that the polarizability of an atom within an Al(n)P(n) cluster depends on the cluster size and the heteropolarity of the bonds it forms within the cluster, i.e., on the charges of the atoms. The polarizabilities of the fragments Al(2)P(2) and Al(3)P(3) in the prolate clusters were found to depend mainly on their location within the cluster. Finally, we show that the iterative Hirshfeld method is more suitable than the classic Hirshfeld method for describing the atomic polarizabilities and the atomic charges in clusters with heteropolar bonds, although both versions of the Hirshfeld method lead to similar conclusions.

  1. Mixed monolayer protected gold atom-oxide cluster synthesis and characterization

    Science.gov (United States)

    Nambiar, Sindhu R.; Aneesh, Padamadathil K.; Sukumar, Chinthu; Rao, Talasila P.

    2012-06-01

    Small atomic gold clusters in solution, Aun, stabilized by cetyl trimethylammonium bromide (CTAB) and cysteine, have been synthesized potentiodynamically in quiescent aqueous solutions. The electrodissolution of gold to gold ions during an anodic scan and subsequent cluster formation during a cathodic scan in underpotential (UPDD) and overpotential dissolution-deposition (OPDD) regions were studied. The experimental potentiodynamic I-E profiles and chronoamperometric i-t transients are fit into reported theoretical models of adsorption and electrocrystallization. The plausible application of clusters/cluster film to cysteine sensing based on fluorescence quenching and square wave stripping voltammetry is demonstrated.Small atomic gold clusters in solution, Aun, stabilized by cetyl trimethylammonium bromide (CTAB) and cysteine, have been synthesized potentiodynamically in quiescent aqueous solutions. The electrodissolution of gold to gold ions during an anodic scan and subsequent cluster formation during a cathodic scan in underpotential (UPDD) and overpotential dissolution-deposition (OPDD) regions were studied. The experimental potentiodynamic I-E profiles and chronoamperometric i-t transients are fit into reported theoretical models of adsorption and electrocrystallization. The plausible application of clusters/cluster film to cysteine sensing based on fluorescence quenching and square wave stripping voltammetry is demonstrated. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr30446e

  2. Time-dependent coupled-cluster method for atomic nuclei

    CERN Document Server

    Pigg, D A; Nam, H; Papenbrock, T

    2012-01-01

    We study time-dependent coupled-cluster theory in the framework of nuclear physics. Based on Kvaal's bi-variational formulation of this method [S. Kvaal, arXiv:1201.5548], we explicitly demonstrate that observables that commute with the Hamiltonian are conserved under time evolution. We explore the role of the energy and of the similarity-transformed Hamiltonian under real and imaginary time evolution and relate the latter to similarity renormalization group transformations. Proof-of-principle computations of He-4 and O-16 in small model spaces, and computations of the Lipkin model illustrate the capabilities of the method.

  3. The Ultraviolet Photoelectron Spectroscopy of Group IV 2-15 Atom Cluster Anions

    Science.gov (United States)

    Craycraft, Mary Jo.

    The ability to map valence electronic structure is the result of a recent advance in photoelectron spectroscopy; its union with cluster molecular beam technology. The task of interpreting the spectra is hampered by a serious lack of understanding of cluster electronic structure in general. Recently progress has been made in finding models for single s valence electron systems. Alkali and noble metal clusters can be treated as free electron systems and simple interatomic potentials can be used with rare gas clusters. Neither a smeared jellium background nor a simple interatomic potential is adequate to describe covalent bonding, however. The isoelectronic Group IV members have a valence configuration of ns^2 np^2. All readily form clusters, and the elements differ in both their atomic and bulk properties; thus the series provides an ideal system for studying electronic structure. The mass selected cluster ion beam is crossed with a beam (6.42 or 7.9eV) and the resulting photodetached electrons collected with the aid of judiciously arranged magnetic fields. The spectra are found to be unique for each size cluster. Some spectra show a significant gap between the two lowest binding energy features, indicating that the neutral cluster is a closed shell species. The clusters with such gaps are minima in a plot of EA as a function of cluster size. The UPS also vary with the cluster composition. Carbon is unique; an even -odd alternation in electron affinities switches from odd minima for clusters containing less than ten atoms to odd maxima for larger clusters. This corresponds with an alternation in singlet and triplet ground states and a switch from chain to ring structures previously predicted by theory (K. S. Pitzer, E. Clementi, J. Amer. Chem. Soc. 81 4477 (1958) and R. Hoffmann, Tetrahedron 22 521 (1965)). The spectra of the remaining group IV members are remarkably similar to each other for clusters of up to ten atoms, as is the trend in the electron affinities as

  4. Atomic structure prediction of nanostructures, clusters and surfaces

    CERN Document Server

    Ciobanu, Cristian V; Ho, Kai-Ming

    2013-01-01

    This work fills the gap for a comprehensive reference conveying the developments in global optimization of atomic structures using genetic algorithms. Over the last few decades, such algorithms based on mimicking the processes of natural evolution have made their way from computer science disciplines to solid states physics and chemistry, where they have demonstrated their versatility and predictive power for many materials. Following an introduction and historical perspective, the text moves on to provide an in-depth description of the algorithm before describing its applications to crystal s

  5. Structure and energetics of Ni clusters with up to 150 atoms

    CERN Document Server

    Grigoryan, V G

    2003-01-01

    We present a method (the Aufbau/Abbau method) for optimizing the structure of a whole series of clusters without making any assumptions on the structure. Subsequently, the method is combined with the embedded-atom method in determining the structure of the two energetically lowest isomers of Ni_N clusters with N up to 150. Finally, various analytical descriptors are introduced that are used in studying the overall shape of the clusters, their structure and stability, and possible growth and dissociation processes.

  6. Atomic, electronic, and magnetic properties of bimetallic ZrCo clusters: A first-principles study

    Science.gov (United States)

    Chattaraj, D.; Bhattacharya, Saswata; Dash, Smruti; Majumder, C.

    2016-09-01

    Here, we report the atomic, electronic, and magnetic structures of small ZrmCon (m + n = 2, 4, 6, and 8) alloy clusters based on spin-polarized density functional theory under the plane wave based pseudo-potential approach. The ground state geometry and other low-lying stable isomers of each cluster have been identified using the cascade genetic algorithm scheme. On the basis of the relative energy, it is found that Zr2Co2 (for tetramer), Zr3Co3 (for hexamer), and Zr4Co4 (for octamer) are the most stable isomers than others. In order to underscore the hydrogen storage capacity of these small clusters, the hydrogen adsorption on the stable ZrmCon (m + n = 2, 4, 6, and 8) clusters has also been studied. The electronic structures of ZrmCon clusters with and without adsorbed hydrogen are described in terms of density of states spectra and charge density contours.

  7. Metal-carbon clusters: The origin of the delayed atomic ion

    Science.gov (United States)

    Davis, K. M.; Peppernick, S. J.; Castleman, A. W.

    2006-04-01

    Studies of the emission of electrons from excited metal-carbon cluster systems that include the Met-Car (M8C12, where M is Ti, Zr, and V) also have revealed the evolution of a delayed atomic ion. The source of the delayed atomic ion, which involves the emission of ionized atoms on the microsecond time scale, is the focus of this investigation. By studying the delayed ionization of mixed zirconium and titanium carbon complexes produced in a laser vaporization source coupled to a time-of-flight mass spectrometer, for the first time both the zirconium and titanium delayed atomic ions were observed to be emitted in the same experiment. These studies allowed a determination that the source of the delayed atomic ion is an excited metal dicarbide. A plausible mechanism involving the excitation of a high Rydberg state of the metal dicarbide prior to an excited ion pair separation is proposed.

  8. Direct atomic imaging and density functional theory study of the Au24Pd1 cluster catalyst.

    Science.gov (United States)

    Bruma, A; Negreiros, F R; Xie, S; Tsukuda, T; Johnston, R L; Fortunelli, A; Li, Z Y

    2013-10-21

    In this study we report a direct, atomic-resolution imaging of calcined Au24Pd1 clusters supported on multiwall carbon nanotubes by employing aberration-corrected scanning transmission electron microscopy. Using gold atoms as mass standards, we confirm the cluster size to be 25 ± 2, in agreement with the Au24Pd1(SR)18 precursor used in the synthesis. Concurrently, a Density-Functional/Basin-Hopping computational algorithm is employed to locate the low-energy configurations of free Au24Pd1 cluster. Cage structures surrounding a single core atom are found to be favored, with a slight preference for Pd to occupy the core site. The cluster shows a tendency toward elongated arrangements, consistent with experimental data. The degree of electron transfer from the Pd dopant to Au is quantified through a Löwdin charge analysis, suggesting that Pd may act as an electron promoter to the surrounding Au atoms when they are involved in catalytic reactions.

  9. Exchange-correlation interaction and AO-hybridization of alkali-metal atomic clusters.

    Science.gov (United States)

    Liu, Xuan; Ito, Haruhiko; Torikai, Eiko

    2013-09-19

    The structure of alkali-metal atomic clusters is optimized with B3P86 hybrid functional for the highest spin state as well as with B3LYP hybrid functional for the lowest spin state. A dramatic change from plane to solid occurs in the highest spin state when the number of constituent atoms is four. The binding, exchange, and correlation energies are evaluated for both the highest and lowest spin states. Next, we explore the dependence of the exchange and correlation energies on the binding energy. The exchange energy contributes to the formation of the highest spin clusters, whereas the correlation energy contributes to the formation of the lowest spin clusters. The highest spin clusters are most stable when the exchange energy is a minimum. Then, to see why the ferromagnetic bond among spin-aligned identical atoms arises against Pauli exclusion principle, we estimate the mixing ratio of p orbitals in molecular orbitals. The s-p hybridization increases the binding energy in absolute value due to the extensive overlap of molecular orbitals and leads to generation of the highest spin clusters.

  10. 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.

  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. 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)

  14. Generation of atomic Greenberger-Horne-Zeilinger states and cluster states through cavity-assisted interaction

    Institute of Scientific and Technical Information of China (English)

    Huang Xiu-Hua; Lin Xiu-Min; Lin Gong-Wei; Chen Zhi-Hua; Tang Yao-Xiang

    2008-01-01

    This paper proposes a scalable scheme to generate n-atom GHZ states and cluster states by using the basic building block, i.e., a weak coherent optical pulse |α) being reflected successively from a single-atom cavity. In the schemes,coherent state of light is used instead of single photon source, homodyne measurement on coherent light is done instead of single photon detection, and no need for individually addressing keeps the schemes easy to implement from the experimental point of view. The successful probabilities of our protocols approach unity in the ideal ease.

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

    Science.gov (United States)

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

    2016-08-01

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

  16. 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...

  17. 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.

  18. 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.

  19. 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.

  20. Creating fractional quantum Hall states with atomic clusters using light-assisted insertion of angular momentum

    Science.gov (United States)

    Zhang, Junyi; Beugnon, Jérôme; Nascimbene, Sylvain

    2016-10-01

    We describe a protocol to prepare clusters of ultracold bosonic atoms in strongly interacting states reminiscent of fractional quantum Hall states. Our scheme consists in injecting a controlled amount of angular momentum to an atomic gas using Raman transitions carrying orbital angular momentum. By injecting one unit of angular momentum per atom, one realizes a single-vortex state, which is well described by mean-field theory for large enough particle numbers. We also present schemes to realize fractional quantum Hall states, namely, the bosonic Laughlin and Moore-Read states. We investigate the requirements for adiabatic nucleation of such topological states, in particular comparing linear Landau-Zener ramps and arbitrary ramps obtained from optimized control methods. We also show that this protocol requires excellent control over the isotropic character of the trapping potential.

  1. 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.

  2. 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.

  3. Linear scaling coupled cluster and perturbation theories in the atomic orbital basis

    Science.gov (United States)

    Scuseria, Gustavo E.; Ayala, Philippe Y.

    1999-11-01

    We present a reformulation of the coupled cluster equations in the atomic orbital (AO) basis that leads to a linear scaling algorithm for large molecules. Neglecting excitation amplitudes in a screening process designed to achieve a target energy accuracy, we obtain an AO coupled cluster method which is competitive in terms of number of amplitudes with the traditional molecular orbital (MO) solution, even for small molecules. For large molecules, the decay properties of integrals and excitation amplitudes becomes evident and our AO method yields a linear scaling algorithm with respect to molecular size. We present benchmark calculations to demonstrate that our AO reformulation of the many-body electron correlation problem defeats the "exponential scaling wall" that has characterized high-level MO quantum chemistry calculations for many years.

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

    Science.gov (United States)

    Dorn, Alexander

    2016-09-01

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

  5. 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.

  6. Energetics and self-diffusion behavior of Zr atomic clusters on a Zr(0 0 0 1) surface

    Energy Technology Data Exchange (ETDEWEB)

    Liu Fusheng [Department of Applied Physics, Hunan University, Changsha 410082 (China); Hu Wangyu [Department of Applied Physics, Hunan University, Changsha 410082 (China)], E-mail: wangyuhu2001cn@yahoo.com.cn; Deng Huiqiu; Luo Wenhua; Xiao Shifang [Department of Applied Physics, Hunan University, Changsha 410082 (China); Yang Jianyu [Department of Maths and Physics, Hunan Institute of Engineering, Xiangtan 411104 (China)

    2009-09-15

    Using a molecular dynamics method and a modified analytic embedded atom potential, the energetic and the self-diffusion dynamics of Zr atomic clusters up to eight atoms on {alpha}-Zr(0 0 0 1) surface have been studied. The simulation temperature ranges from 300 to 1100 K and the simulation time varies from 20 to 40 ns. It's found that the heptamer and trimer are more stable comparing to other neighboring non-compact clusters. The diffusion coefficients of clusters are derived from the mean square displacement of cluster's mass-center and the present diffusion coefficients for clusters exhibit an Arrhenius behavior. The Arrhenius relation of the single adatom can be divided into two parts in different temperature range because of their different diffusion mechanisms. The migration energies of clusters increase with increasing the number of atoms in cluster. The differences of the prefactors also come from the diverse diffusion mechanisms. On the facet of 60 nm, the heptamer can be the nuclei in the crystal growth below 370 K.

  7. 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.

  8. Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters.

    Science.gov (United States)

    Turner, Mark; Golovko, Vladimir B; Vaughan, Owain P H; Abdulkin, Pavel; Berenguer-Murcia, Angel; Tikhov, Mintcho S; Johnson, Brian F G; Lambert, Richard M

    2008-08-21

    Supported gold nanoparticles have excited much interest owing to their unusual and somewhat unexpected catalytic properties, but the origin of the catalytic activity is still not fully understood. Experimental work on gold particles supported on a titanium dioxide (110) single-crystal surface has established a striking size threshold effect associated with a metal-to-insulator transition, with gold particles catalytically active only if their diameters fall below approximately 3.5 nm. However, the remarkable catalytic behaviour might also in part arise from strong electronic interaction between the gold and the titanium dioxide support. In the case of industrially important selective oxidation reactions, explanation of the effectiveness of gold nanoparticle catalysts is complicated by the need for additives to drive the reaction, and/or the presence of strong support interactions and incomplete understanding of their possible catalytic role. Here we show that very small gold entities ( approximately 1.4 nm) derived from 55-atom gold clusters and supported on inert materials are efficient and robust catalysts for the selective oxidation of styrene by dioxygen. We find a sharp size threshold in catalytic activity, in that particles with diameters of approximately 2 nm and above are completely inactive. Our observations suggest that catalytic activity arises from the altered electronic structure intrinsic to small gold nanoparticles, and that the use of 55-atom gold clusters may prove a viable route to the synthesis of robust gold catalysts suited to practical application.

  9. Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains.

    Science.gov (United States)

    Liu, Chun-Sheng; An, Hui; Guo, Ling-Ju; Zeng, Zhi; Ju, Xin

    2011-01-14

    The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H(2) on the H-terminated chain, we show that two Li (Na) atoms each capping one end of the odd- or even-numbered carbon chain can hold ten H(2) molecules with optimal binding energies for room temperature storage. The hybridization of the Li 2p states with the H(2)σ orbitals contributes to the H(2) adsorption. However, the binding mechanism of the H(2) molecules on Na arises only from the polarization interaction between the charged Na atom and the H(2). Interestingly, additional H(2) molecules can be bound to the carbon atoms at the chain ends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states. More importantly, dimerization of these isolated metal-capped chains does not affect the hydrogen binding energy significantly. In addition, a single chain can be stabilized effectively by the C(60) fullerenes termination. With a hydrogen uptake of ∼10 wt.% on Li-coated C(60)-C(n)-C(60) (n = 5, 8), the Li(12)C(60)-C(n)-Li(12)C(60) complex, keeping the number of adsorbed H(2) molecules per Li and stabilizing the dispersion of individual Li atoms, can serve as better building blocks of polymers than the (Li(12)C(60))(2) dimer. These findings suggest a new route to design cluster-assembled hydrogen storage materials based on terminated sp carbon chains.

  10. 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

    2016-05-04

    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.

  11. Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster.

    Science.gov (United States)

    Baer, Roi; Siam, Nidal

    2004-10-01

    Gas-phase hydrogen atoms are accelerated towards metallic surfaces in their vicinity. As it approaches the surface, the velocity of an atom increases and this motion excites the metallic electrons, causing energy loss to the atom. This dissipative dynamics is frequently described as atomic motion under friction, where the friction coefficient is obtained from ab initio calculations assuming a weak interaction and slow atom. This paper tests the aforementioned approach by comparing to a real-time Ehrenfest molecular dynamics simulation of such a process. The electrons are treated realistically using standard approximations to time-dependent density functional theory. We find indeed that the electronic excitations produce a friction-like force on the atom. However, the friction coefficient strongly depends on the direction of the motion of the atom: it is large when the atom is moving towards the cluster and much smaller when the atom is moving away. It is concluded that a revision of the model for energy dissipation at metallic surfaces, at least for clusters, may be necessary.

  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. Size-specific interaction of alkali metal ions in the solvation of M+-benzene clusters by Ar atoms.

    Science.gov (United States)

    Huarte-Larrañaga, F; Aguilar, A; Lucas, J M; Albertí, M

    2007-08-23

    The size-specific influence of the M+ alkali ion (M = Li, Na, K, Rb, and Cs) in the solvation process of the M+-benzene clusters by Ar atoms is investigated by means of molecular dynamic simulations. To fully understand the behavior observed in M+-bz-Ar(n) clusters, solvation is also studied in clusters containing either M+ or benzene only. The potential energy surfaces employed are based on a semiempirical bond-atom decomposition, which has been developed previously by some of the authors. The outcome of the dynamics is analyzed by employing radial distribution functions, studying the evolution of the distances between the Ar atoms and the alkali ion M+ or the benzene molecule for all M+-bz-Ar(n) clusters. For all members, in the M+-bz series, the benzene molecule (bz) is found to remain strongly bound to M+ even in the presence of solvent atoms. The radial distribution functions for the heavier clusters (K+-bz, Rb+-bz, and Cs+-bz), are found to be different than for the lighter (Na+-bz and Li+-bz) ones.

  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. 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

  18. 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.

  19. Carbon nanotubes randomly decorated with gold clusters: from nano{sup 2}hybrid atomic structures to gas sensing prototypes

    Energy Technology Data Exchange (ETDEWEB)

    Charlier, J-C; Zanolli, Z [Unite de Physico-Chimie et de Physique des Materiaux (PCPM), European Theoretical Spectroscopy Facility (ETSF), Universite Catholique de Louvain, Place Croix du Sud 1, B-1348 Louvain-la-Neuve (Belgium); Arnaud, L; Avilov, I V; Felten, A; Pireaux, J-J [Centre de Recherche en Physique de la Matiere et du Rayonnement (PMR-LISE), Facultes Universitaires Notre-Dame de la Paix, 61 Rue de Bruxelles, B-5000 Namur (Belgium); Delgado, M [Sensotran, s.l., Avenida Remolar 31, E-08820 El Prat de Llobregat, Barcelona (Spain); Demoisson, F; Reniers, F [Service de Chimie Analytique et Chimie des Interfaces (CHANI), Universite Libre de Bruxelles, Faculte des Sciences, CP255, Boulevard du Triomphe 2, B-1050 Bruxelles (Belgium); Espinosa, E H; Ionescu, R; Leghrib, R; Llobet, E [Department of Electronic Engineering, Universitat Rovira i Virgili, Avenida Paisos Catalans 26, E-43007 Tarragona (Spain); Ewels, C P; Suarez-Martinez, I [Institut des Materiaux Jean Rouxel (IMN), Universite de Nantes, 2 rue de la Houssiniere-BP 32229, F-44322 Nantes Cedex 3 (France); Guillot, J; Mansour, A; Migeon, H-N [Departement Science et Analyse des Materiaux, Centre de Recherche Public-Gabriel Lippmann, rue du Brill 41, L-4422 Belvaux (Luxembourg); Watson, G E, E-mail: jean-jacques.pireaux@fundp.ac.b [Vega Science Trust, Unit 118, Science Park SQ, Brighton, BN1 9SB (United Kingdom)

    2009-09-16

    Carbon nanotube surfaces, activated and randomly decorated with metal nanoclusters, have been studied in uniquely combined theoretical and experimental approaches as prototypes for molecular recognition. The key concept is to shape metallic clusters that donate or accept a fractional charge upon adsorption of a target molecule, and modify the electron transport in the nanotube. The present work focuses on a simple system, carbon nanotubes with gold clusters. The nature of the gold-nanotube interaction is studied using first-principles techniques. The numerical simulations predict the binding and diffusion energies of gold atoms at the tube surface, including realistic atomic models for defects potentially present at the nanotube surface. The atomic structure of the gold nanoclusters and their effect on the intrinsic electronic quantum transport properties of the nanotube are also predicted. Experimentally, multi-wall CNTs are decorated with gold clusters using (1) vacuum evaporation, after activation with an RF oxygen plasma and (2) colloid solution injected into an RF atmospheric plasma; the hybrid systems are accurately characterized using XPS and TEM techniques. The response of gas sensors based on these nano{sup 2}hybrids is quantified for the detection of toxic species like NO{sub 2}, CO, C{sub 2}H{sub 5}OH and C{sub 2}H{sub 4}.

  20. Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms.

    Science.gov (United States)

    Douberly, Gary E; Miller, Roger E; Xantheas, Sotiris S

    2017-03-22

    Water clusters are formed in helium droplets via the sequential capture of monomers. One or two neon atoms are added to each droplet prior to the addition of water. The infrared spectrum of the droplet ensemble reveals several signatures of polar, water tetramer clusters having dipole moments between 2D and 3D. Comparison with ab initio computations supports the assignment of the cluster networks to noncyclic "3 + 1" clusters, which are ∼5.3 kcal/mol less stable than the global minimum nonpolar cyclic tetramer. The (H2O)3Ne + H2O ring insertion barrier is sufficiently large, such that evaporative helium cooling is capable of kinetically quenching the nonequilibrium tetramer system prior to its rearrangement to the lower energy cyclic species. To this end, the reported process results in the formation of exotic water cluster networks that are either higher in energy than the most stable gas-phase analogs or not even stable in the gas phase.

  1. Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Douberly, Gary E.; Miller, Roger E.; Xantheas, Sotiris S.

    2017-03-08

    Water clusters are formed in helium droplets via the sequential capture of monomers. One or two neon atoms are added to each droplet prior to the addition of water. The infrared spectrum of the droplet ensemble reveals several signatures of polar, water tetramer clusters having dipole moments between 2D and 3D. Comparison with ab initio computations supports the assignment of the cluster networks to noncyclic “3+1” clusters, which are ~5.3 kcal/mol less stable than the global minimum nonpolar cyclic tetramer. The (H2O)3Ne + H2O ring insertion barrier is sufficiently large, such that evaporative helium cooling is capable of kinetically quenching the nonequilibrium tetramer system prior to its rearrangement to the lower energy cyclic species. To this end, the reported process results in the formation of exotic water cluster networks that are either higher in energy than the most stable gas-phase analogs or not even stable in the gas phase.

  2. Combining Theory and Experiment to Characterize the Atomic Structures of Surface-Deposited Au309 Clusters

    NARCIS (Netherlands)

    Curley, B.C.; Johnston, R.L.; Young, N.P.; Li, Z.; Di Vece, M.; Palmer, R.E.; Bleloch, A.l.

    2007-01-01

    Gold clusters with icosahedral, decahedral, and cuboctahedral shell structures, have been studied using the Gupta many-body potential, to aid in the structural characterization of surface-deposited Au309 clusters using high-angle annular dark field-scanning transmission electron microscopy (HAADF-ST

  3. Collective properties of deformed atomic clusters described within a projected spherical basis

    OpenAIRE

    Raduta, A. A.; Raduta, Al. H.; Budaca, R.

    2011-01-01

    Several relevant properties of the Na clusters were studied by using a projected spherical single particle states.The proposed model is able to describe in an unified fashion the spherical and deformed clusters. Photoabsorbtion cross section is realistically explained within an RPA approach and a Shiff dipole moment as a transition operator

  4. Accurate van der Waals coefficients between fullerenes and fullerene-alkali atoms and clusters: Modified single-frequency approximation

    Science.gov (United States)

    Tao, Jianmin; Mo, Yuxiang; Tian, Guocai; Ruzsinszky, Adrienn

    2016-08-01

    Long-range van der Waals (vdW) interaction is critically important for intermolecular interactions in molecular complexes and solids. However, accurate modeling of vdW coefficients presents a great challenge for nanostructures, in particular for fullerene clusters, which have huge vdW coefficients but also display very strong nonadditivity. In this work, we calculate the coefficients between fullerenes, fullerene and sodium clusters, and fullerene and alkali atoms with the hollow-sphere model within the modified single-frequency approximation (MSFA). In the MSFA, we assume that the electron density is uniform in a molecule and that only valence electrons in the outmost subshell of atoms contribute. The input to the model is the static multipole polarizability, which provides a sharp cutoff for the plasmon contribution outside the effective vdW radius. We find that the model can generate C6 in excellent agreement with expensive wave-function-based ab initio calculations, with a mean absolute relative error of only 3 % , without suffering size-dependent error. We show that the nonadditivities of the coefficients C6 between fullerenes and C60 and sodium clusters Nan revealed by the model agree remarkably well with those based on the accurate reference values. The great flexibility, simplicity, and high accuracy make the model particularly suitable for the study of the nonadditivity of vdW coefficients between nanostructures, advancing the development of better vdW corrections to conventional density functional theory.

  5. M atom (M = Cu, Ag and Au) interaction with Ag and Au substrates: a first-principles study using cluster and slab models.

    Science.gov (United States)

    Nigam, Sandeep; Majumder, Chiranjib

    2010-11-03

    Using state-of-the-art first-principles calculations we report the interaction of M atoms (M = Cu, Ag and Au) with small Ag(n), Au(n) clusters (n = 3 and 6) and periodic Ag(111) and Au(111) surfaces. All calculations were performed using the plane wave pseudo-potential approach under the spin polarized version of the generalized gradient approximation scheme. The result shows that the equilibrium geometry of all MAg(3) and MAu(3) clusters favor a planar rhombus structure. From the charge distribution analysis of MAg(n)/MAu(n) clusters it is found that, while Cu and Ag donates electronic charge towards the host clusters, the Au atom acts as an acceptor, thus creating charge polarization in the system. The difference in orbital decomposed charges before and after the M interaction reveals that enhanced s-d hybridization is responsible for keeping the MAu(6) cluster planar, and increased p-orbital participation induces three-dimensional configurations in MAg(6) clusters. The optimization of M atom deposition on the Ag(111) and Au(111) surfaces shows that M atoms prefer to adsorb on the threefold fcc site over other well-defined sites. From the orbital decomposed charge analysis it is inferred that, although there is significant difference in the absolute magnitude of the interaction energy between M atoms and the Ag or Au substrates, the nature of chemical bonding is similar for the finite size clusters as well as in slab models.

  6. 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)

  7. Analysis of Radiation Damage in Light Water Reactors: Comparison of Cluster Analysis Methods for the Analysis of Atom Probe Data.

    Science.gov (United States)

    Hyde, Jonathan M; DaCosta, Gérald; Hatzoglou, Constantinos; Weekes, Hannah; Radiguet, Bertrand; Styman, Paul D; Vurpillot, Francois; Pareige, Cristelle; Etienne, Auriane; Bonny, Giovanni; Castin, Nicolas; Malerba, Lorenzo; Pareige, Philippe

    2017-01-30

    Irradiation of reactor pressure vessel (RPV) steels causes the formation of nanoscale microstructural features (termed radiation damage), which affect the mechanical properties of the vessel. A key tool for characterizing these nanoscale features is atom probe tomography (APT), due to its high spatial resolution and the ability to identify different chemical species in three dimensions. Microstructural observations using APT can underpin development of a mechanistic understanding of defect formation. However, with atom probe analyses there are currently multiple methods for analyzing the data. This can result in inconsistencies between results obtained from different researchers and unnecessary scatter when combining data from multiple sources. This makes interpretation of results more complex and calibration of radiation damage models challenging. In this work simulations of a range of different microstructures are used to directly compare different cluster analysis algorithms and identify their strengths and weaknesses.

  8. 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...

  9. Formation of globular clusters in atomic-cooling halos via rapid gas condensation and fragmentation during the epoch of reionization

    CERN Document Server

    Kimm, Taysun; Rosdahl, Joakim; Yi, Sukyoung

    2015-01-01

    We investigate the formation of metal-poor globular clusters (GCs) at the center of two dark matter halos with $M_{halo}\\sim4\\times10^7\\,M_\\odot$ at $z>10$ using cosmological radiation-hydrodynamics simulations. We find that very compact ($\\lesssim$ 1 pc) and massive ($\\sim6\\times10^5\\,M_\\odot$) clusters form rapidly when pristine gas collapses isothermally with the aid of efficient Ly$\\alpha$ emission during the transition from molecular-cooling halos to atomic-cooling halos. Because the local free-fall time of dense star-forming gas is very short ($\\ll 1\\,{\\rm Myr}$), a large fraction of the collapsed gas is turned into stars before stellar feedback processes blow out the gas and shut down star formation. Although the early stage of star formation is limited to a small region of the central star-forming disk, we find that the disk quickly fragments due to metal enrichment from supernovae. Sub-clusters formed in the fragmented clouds eventually merge with the main cluster at the center. We estimate using a s...

  10. Adsorption of beryllium atoms and clusters both on graphene and in a bilayer of graphite investigated by DFT.

    Science.gov (United States)

    Ferro, Yves; Fernandez, Nicolas; Allouche, Alain; Linsmeier, Christian

    2013-01-09

    We herein investigate the interaction of beryllium with a graphene sheet and in a bilayer of graphite by means of periodic DFT calculations. In all cases, we find the beryllium atoms to be more weakly bonded on graphene than in the bilayer. Be(2) forms both magnetic and non-magnetic structures on graphene depending on the geometrical configuration of adsorption. We find that the stability of the Be/bilayer system increases with the size of the beryllium clusters inserted into the bilayer of graphite. We also find a charge transfer from beryllium to the graphite layers. All these results are analysed in terms of electronic structure.

  11. Equation-Of Coupled-Cluster Calculations of Photodetachment Cross Sections for Atomic Negative Ions across the Periodic Table

    Science.gov (United States)

    Ichino, Takatoshi; Cheng, Lan; Stanton, John F.

    2016-06-01

    The innovative application of the ion-trap technique by Wester and coworkers has yielded definitive experimental values of photodetachment cross sections for the atomic oxygen radical anion (Obullet -) [Hlavenka et al., J. Chem. Phys. 130, 061105 (2009)]. In the present study, equation-of-motion coupled-cluster (EOM-CC) calculations have been performed to derive theoretical values of photodetachment cross sections for the negative ions of atoms in the first two periods of the periodic table as well as of those which belong to the alkali metal and halogen groups. Two methods have been employed to derive the cross sections. One involves the Dyson orbitals obtained from EOM-CC calculations and plane wave functions for the detached electron in the transition dipole moment integrals. The other method utilizes the moment theory following EOM-CC calculations of transition dipole moments for a large number of pseudo-states. The cross sections so evaluated for Obullet - match the experimental values very well. Generally good agreement has been found between the theoretical and experimental values of the cross sections for the atoms in the first two periods, while the present calculations cast some doubt on reported experimental values for some atoms beyond the second period. Substantial relativistic effects on the cross section have been observed for heavy elements in the alkali metal and halogen groups.

  12. 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.

  13. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    Di Fraia, M., E-mail: michele.di.fraia@desy.de [University of Trieste, Department of Physics, via Valerio 2, 34127 Trieste (Italy); Sergo, R.; Stebel, L.; Giuressi, D.; Cautero, G.; Tudor, M.; Callegari, C. [Elettra-Sincrotrone Trieste S.C.p.A., S.S. 14 – Km 163.5, 34149 Basovizza, Trieste (Italy); O’Keeffe, P. [CNR-ISM, Area della Ricerca di Roma 1, Monterotondo Scalo, 00015 Roma (Italy); Ovcharenko, Y. [Institut für Optik und Atomare Physik, Technische Universität Berlin, Berlin (Germany); Lyamayev, V. [European XFEL GmbH, Hamburg (Germany); Feyer, V.; Moise, A. [Elettra-Sincrotrone Trieste S.C.p.A., S.S. 14 – Km 163.5, 34149 Basovizza, Trieste (Italy); Devetta, M.; Piseri, P. [Dipartimento di Fisica, Universitá degli Studi di Milano, Milan (Italy); Grazioli, C. [Department of Chemical and Pharmaceutical Sciences, University of Trieste, 34127 Trieste (Italy); Coreno, M. [CNR-ISM, Area della Ricerca di Roma 1, Monterotondo Scalo, 00015 Roma (Italy)

    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.

  15. 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.

  16. Damage creation in silicon single crystals irradiated with 200 keV/atom Au{sub n}{sup +} clusters

    Energy Technology Data Exchange (ETDEWEB)

    Canut, B. E-mail: bruno.canut@dpmsun1.univ-lyon1.fr; Fallavier, M.; Marty, O.; Ramos, S.M.M

    2000-04-01

    Silicon wafers of (1 0 0) orientation were irradiated with Au{sub n} cluster beams (1{<=}n{<=}7) produced by the 2.5 MV Van de Graaff accelerator of the Institut de Physique Nucleaire de Lyon equipped with a liquid metal source. The incident energy was of 200 keV per gold atom, which corresponds to a slowing-down mainly governed by elastic processes (nuclear energy loss of Au{sup +} ions: 3 keV nm{sup -1}). All the irradiations were performed at room temperature with fluences up to 5x10{sup 14} Au (at. cm{sup -2}). The typical beam currents varied from 1.5 nA for Au{sup +} down to 20 pA for Au{sub 7}{sup +}. The radiation-induced disorder was measured by means of Rutherford backscattering spectrometry in channeling geometry (RBS-C), using a {sup 4}He{sup +} beam accelerated at 2 MV. From the fluence evolution of the lattice disorder at the target surface, we evidence that polyatomic projectiles produce more defects per incident atom than single Au{sup +} ions. As an example we measured damage cross-sections per incident Au atom of 12.5 and 2.7 nm{sup 2} for Au{sub 7}{sup +} and Au{sup +} projectiles, respectively. This cluster effect was ascribed to the high density of nuclear energy deposited within the cascade. Transmission electron microscopy (TEM) was performed on samples irradiated at low fluences (10{sup 9} at. cm{sup -2}) in order to visualize each projectile impact.

  17. Extrapolated intermediate Hamiltonian coupled-cluster approach: theory and pilot application to electron affinities of alkali atoms.

    Science.gov (United States)

    Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi

    2005-06-08

    The intermediate Hamiltonian (IH) coupled-cluster method makes possible the use of very large model spaces in coupled-cluster calculations without running into intruder states. This is achieved at the cost of approximating some of the IH matrix elements, which are not taken at their rigorous effective Hamiltonian (EH) value. The extrapolated intermediate Hamiltonian (XIH) approach proposed here uses a parametrized IH and extrapolates it to the full EH, with model spaces larger by several orders of magnitude than those possible in EH coupled-cluster methods. The flexibility and resistance to intruders of the IH approach are thus combined with the accuracy of full EH. Various extrapolation schemes are described. A pilot application to the electron affinities (EAs) of alkali atoms is presented, where converged EH results are obtained by XIH for model spaces of approximately 20,000 determinants; direct EH calculations converge only for a one-dimensional model space. Including quantum electrodynamic effects, the average XIH error for the EAs is 0.6 meV and the largest error is 1.6 meV. A new reference estimate for the EA of Fr is proposed at 486+/-2 meV.

  18. 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.

  19. 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

  20. Tuning optical properties of magic number cluster (SiO2)4O2H4 by substitutional bonding with gold atoms.

    Science.gov (United States)

    Cai, Xiulong; Zhang, Peng; Ma, Liuxue; Zhang, Wenxian; Ning, Xijing; Zhao, Li; Zhuang, Jun

    2009-04-30

    By bonding gold atoms to the magic number cluster (SiO(2))(4)O(2)H(4), two groups of Au-adsorbed shell-like clusters Au(n)(SiO(2))(4)O(2)H(4-n) (n = 1-4) and Au(n)(SiO(2))(4)O(2) (n = 5-8) were obtained, and their spectral properties were studied. The ground-state structures of these clusters were optimized by density functional theory, and the results show that in despite of the different numbers and types of the adsorbed Au atoms, the cluster core (SiO(2))(4)O(2) of T(d) point-group symmetry keeps almost unchanged. The absorption spectra were obtained by time-dependent density functional theory. From one group to the other, an extension of absorption wavelength from the UV-visible to the NIR region was observed, and in each group the absorption strengths vary linearly with the number of Au atoms. These features indicate their advantages for exploring novel materials with easily controlled tunable optical properties. Furthermore, due to the weak electronic charge transfer between the Au atoms, the clusters containing Au(2) dimers, especially Au(8)(SiO(2))(4)O(2), absorb strongly NIR light at 900 approximately 1200 nm. Such strong absorption suggests potential applications of these shell-like clusters in tumor cells thermal therapy, like the gold-coated silica nanoshells with larger sizes.

  1. H2 Molecular Clusters with Embedded Molecules and Atoms as the Source of the Diffuse Interstellar Bands

    Science.gov (United States)

    Bernstein, L. S.; Clark, F. O.; Lynch, D. K.

    2013-05-01

    We suggest that the diffuse interstellar bands (DIBs) arise from absorption lines of electronic transitions in molecular clusters primarily composed of a single molecule, atom, or ion ("seed"), embedded in a single-layer shell of H2 molecules. Less abundant variants of the cluster, including two seed molecules and/or a two-layer shell of H2 molecules, may also occur. The lines are broadened, blended, and wavelength-shifted by interactions between the seed and surrounding H2 shell. We refer to these clusters as contaminated H2 clusters (CHCs). We show that CHC spectroscopy matches the diversity of observed DIB spectral profiles and provides good fits to several DIB profiles based on a rotational temperature of 10 K. CHCs arise from ~centimeter-sized, dirty H2 ice balls, called contaminated H2 ice macro-particles (CHIMPs), formed in cold, dense, giant molecular clouds (GMCs), and later released into the interstellar medium (ISM) upon GMC disruption. Attractive interactions, arising from Van der Waals and ion-induced dipole potentials, between the seeds and H2 molecules enable CHIMPs to attain centimeter-sized dimensions. When an ultraviolet (UV) photon is absorbed in the outer layer of a CHIMP, it heats the icy matrix and expels CHCs into the ISM. While CHCs are quickly destroyed by absorbing UV photons, they are replenished by the slowly eroding CHIMPs. Since CHCs require UV photons for their release, they are most abundant at, but not limited to, the edges of UV-opaque molecular clouds, consistent with the observed, preferred location of DIBs. An inherent property of CHCs, which can be characterized as nanometer size, spinning, dipolar dust grains, is that they emit in the radio-frequency region. We also show that the CHCs offer a natural explanation for the anomalous microwave emission feature in the ~10-100 GHz spectral region.

  2. Robustness of "cut and splice" genetic algorithms in the structural optimization of atomic clusters

    OpenAIRE

    Froltsov, V.; Reuter, K.

    2009-01-01

    We return to the geometry optimization problem of Lennard-Jones clusters to analyze the performance dependence of 'cut and splice' genetic algorithms (GAs) on the employed population size. We generally find that admixing twinning mutation moves leads to an improved robustness of the algorithm efficiency with respect to this a priori unknown technical parameter. The resulting very stable performance of the corresponding mutation + mating GA implementation over a wide range of population sizes...

  3. 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.

  4. 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...

  5. On Monte Carlo and molecular dynamics methods inspired by Tsallis statistics: Methodology, optimization, and application to atomic clusters

    Science.gov (United States)

    Andricioaei, Ioan; Straub, John E.

    1997-12-01

    Generalized Monte Carlo and molecular dynamics algorithms which provide enhanced sampling of the phase space in the calculation of equilibrium thermodynamic properties is presented. The algorithm samples trial moves from a generalized statistical distribution derived from a modification of the Gibbs-Shannon entropy proposed by Tsallis. Results for a one-dimensional model potential demonstrate that the algorithm leads to a greatly enhanced rate of barrier crossing and convergence in the calculation of equilibrium averages. Comparison is made with standard Metropolis Monte Carlo and the J-walking algorithm of Franz, Freeman and Doll. Application to a 13-atom Lennard-Jones cluster demonstrates the ease with which the algorithm may be applied to complex molecular systems.

  6. 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.

  7. 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.

  8. 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

  9. 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 \\...

  10. Reappraisal of nuclear quadrupole moments of atomic halogens via relativistic coupled cluster linear response theory for the ionization process.

    Science.gov (United States)

    Chaudhuri, Rajat K; Chattopadhyay, Sudip; Mahapatra, Uttam Sinha

    2013-11-27

    The coupled cluster based linear response theory (CCLRT) with four-component relativistic spinors is employed to compute the electric field gradients (EFG) of (35)Cl, (79)Br, and (127)I nuclei. The EFGs resulting from these calculations are combined with experimental nuclear quadrupole coupling constants (NQCC) to determine the nuclear quadrupole moments (NQM), Q of the halide nuclei. Our estimated NQMs [(35)Cl = -81.12 mb, (79)Br = 307.98 mb, and (127)I = -688.22 mb] agree well with the new atomic values [(35)Cl = -81.1(1.2), (79)Br = 302(5), and (127)I = -680(10) mb] obtained via Fock space multireference coupled cluster method with the Dirac-Coulomb-Breit Hamiltonian. Although our estimated Q((79)Br) value deviates from the accepted reference value of 313(3) mb, it agrees well with the recently recommended value, Q((79)Br) = 308.7(20) mb. Good agreement with current reference data indicates the accuracy of the proposed value for these halogen nuclei and lends credence to the results obtained via CCLRT approach. The electron affinities yielded by this method with no extra cost are also in good agreement with experimental values, which bolster our belief that the NQMs values for halogen nuclei derived here are reliable.

  11. Photodissociation of pyrrole-ammonia clusters by velocity map imaging: mechanism for the H-atom transfer reaction.

    Science.gov (United States)

    Rubio-Lago, L; Amaral, G A; Oldani, A N; Rodríguez, J D; González, M G; Pino, G A; Bañares, L

    2011-01-21

    The photodissociation dynamics of pyrrole-ammonia clusters (PyH·(NH(3))(n), n = 2-6) has been studied using a combination of velocity map imaging and non-resonant detection of the NH(4)(NH(3))(n-1) products. The excited state hydrogen-atom transfer mechanism (ESHT) is evidenced through delayed ionization and presents a threshold around 236.6 nm, in agreement with previous reports. A high resolution determination of the kinetic energy distributions (KEDs) of the products reveals slow (∼0.15 eV) and structured distributions for all the ammonia cluster masses studied. The low values of the measured kinetic energy rule out the existence of a long-lived intermediate state, as it has been proposed previously. Instead, a direct N-H bond rupture, in the fashion of the photodissociation of bare pyrrole, is proposed. This assumption is supported by a careful analysis of the structure of the measured KEDs in terms of a discrete vibrational activity of the pyrrolyl co-fragment.

  12. Selective electrodesorption based atomic layer deposition (SEBALD): a novel electrochemical route to deposit metal clusters on Ag(111).

    Science.gov (United States)

    Innocenti, M; Bellandi, S; Lastraioli, E; Loglio, F; Foresti, M L

    2011-09-20

    The possibility of synergic effects of some metals on the catalytic activity of silver led us to study the way to perform controlled deposition on silver. In fact, many metals of technological interest such as Co, Ni, and Fe cannot be deposited at underpotential on silver, and any attempt to control the deposition at overpotential, even at potentials slightly negative of the Nernst value, did not allow an effective control. However, due to the favorable energy gain involved in the formation of the corresponding sulfides, these metals can be deposited at underpotential on sulfur covered silver. The deposition is surface limited and the successive electrodesorption of sulfur leaves confined clusters of metals. The method can also be used to obtain metal clusters of different size. In fact, the alternate underpotential deposition of elements that form a compound is the basis of the electrochemical atomic layer epitaxy (ECALE), and the reiteration of the basic cycle allows us to obtain sulfide deposits whose thickness increases with the number of cycles. Therefore, the successive selective desorption of sulfur leaves increasing amounts of metals.

  13. 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...

  14. Photoelectron angular distributions for states of any mixed character: an experiment-friendly model for atomic, molecular, and cluster anions.

    Science.gov (United States)

    Khuseynov, Dmitry; Blackstone, Christopher C; Culberson, Lori M; Sanov, Andrei

    2014-09-28

    We present a model for laboratory-frame photoelectron angular distributions in direct photodetachment from (in principle) any molecular orbital using linearly polarized light. A transparent mathematical approach is used to generalize the Cooper-Zare central-potential model to anionic states of any mixed character. In the limit of atomic-anion photodetachment, the model reproduces the Cooper-Zare formula. In the case of an initial orbital described as a superposition of s and p-type functions, the model yields the previously obtained s-p mixing formula. The formalism is further advanced using the Hanstorp approximation, whereas the relative scaling of the partial-wave cross-sections is assumed to follow the Wigner threshold law. The resulting model describes the energy dependence of photoelectron anisotropy for any atomic, molecular, or cluster anions, usually without requiring a direct calculation of the transition dipole matrix elements. As a benchmark case, we apply the p-d variant of the model to the experimental results for NO(-) photodetachment and show that the observed anisotropy trend is described well using physically meaningful values of the model parameters. Overall, the presented formalism delivers insight into the photodetachment process and affords a new quantitative strategy for analyzing the photoelectron angular distributions and characterizing mixed-character molecular orbitals using photoelectron imaging spectroscopy of negative ions.

  15. 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.

  16. Effect of hydrogen atoms on the structures of trinuclear metal carbonyl clusters: trinuclear manganese carbonyl hydrides.

    Science.gov (United States)

    Liu, Xian-mei; Wang, Chao-yang; Li, Qian-shu; Xie, Yaoming; King, R Bruce; Schaefer, Henry F

    2009-05-18

    The structures of the trinuclear manganese carbonyl hydrides H(3)Mn(3)(CO)(n) (n = 12, 11, 10, 9) have been investigated by density functional theory (DFT). Optimization of H(3)Mn(3)(CO)(12) gives the experimentally known structure in which all carbonyl groups are terminal and each edge of a central Mn(3) equilateral triangle is bridged by a single hydrogen atom. This structure establishes the canonical distance 3.11 A for the Mn-Mn single bond satisfying the 18-electron rule. The central triangular (mu-H)(3)Mn(3) unit is retained in the lowest energy structure of H(3)Mn(3)(CO)(11), which may thus be derived from the H(3)Mn(3)(CO)(12) structure by removal of a carbonyl group with concurrent conversion of one of the remaining carbonyl groups into a semibridging carbonyl group to fill the resulting hole. The potential energy surface of H(3)Mn(3)(CO)(10) is relatively complicated with six singlet and five triplet structures. One of the lower energy H(3)Mn(3)(CO)(10) structures has one of the hydrogen atoms bridging the entire Mn(3) triangle and the other two hydrogen atoms bridging Mn-Mn edges. This H(3)Mn(3)(CO)(10) structure achieves the favored 18-electron configuration with a very short MnMn triple bond of 2.36 A. The other low energy H(3)Mn(3)(CO)(10) structure retains the (mu-H)(3)Mn(3) core of H(3)Mn(3)(CO)(12) but has a unique six-electron donor eta(2)-mu(3) carbonyl group bridging the entire Mn(3) triangle similar to the unique carbonyl group in the known compound Cp(3)Nb(3)(CO)(6)(eta(2)-mu(3)-CO). For H(3)Mn(3)(CO)(9) a structure with a central (mu(3)-H)(2)Mn(3) trigonal bipyramid lies >20 kcal/mol below any of the other structures. Triplet structures were found for the unsaturated H(3)Mn(3)(CO)(n) (n = 11, 10, 9) systems but at significantly higher energies than the lowest lying singlet structures.

  17. 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.

  18. 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

  19. 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).

  20. 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.

  1. 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

    2014-07-01

    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).

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

    Energy Technology Data Exchange (ETDEWEB)

    Nurbawono, Argo; Liu, Shuanglong [Department of Physics and the Centre for Advanced 2D Materials, National University of Singapore, 2 Science Drive 3 (Singapore); Zhang, Chun, E-mail: phyzc@nus.edu.sg [Department of Physics and the Centre for Advanced 2D Materials, National University of Singapore, 2 Science Drive 3 (Singapore); Department of Chemistry, National University of Singapore, 3 Science Drive 3 (Singapore)

    2015-04-21

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

  3. 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.

  4. 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...

  5. Behaviors of transmutation elements Re and Os and their effects on energetics and clustering of vacancy and self-interstitial atoms in W

    Science.gov (United States)

    Li, Yu-Hao; Zhou, Hong-Bo; Jin, Shuo; Zhang, Ying; Deng, Huiqiu; Lu, Guang-Hong

    2017-04-01

    We investigate the behaviors of rhenium (Re) and osmium (Os) and their interactions with point defects in tungsten (W) using a first-principles method. We show that Re atoms are energetically favorable to disperse separately in bulk W due to the Re–Re repulsive interaction. Despite the attractive interaction between Os atoms, there is still a large activation energy barrier of 1.10 eV at the critical number of 10 for the formation of Os clusters in bulk W based on the results of the total nucleation free energy change. Interestingly, the presence of vacancy can significantly reduce the total nucleation free energy change of Re/Os clusters, suggesting that vacancy can facilitate the nucleation of Re/Os in W. Re/Os in turn has an effect on the stability of the vacancy clusters (V n ) in W, especially for small vacancy clusters. A single Re/Os atom can raise the total binding energies of V2 and V3 obviously, thus enhancing their formation. Further, we demonstrate that there is a strong attractive interaction between Re/Os and self-interstitial atoms (SIAs). Re/Os could increase the diffusion barrier of SIAs and decrease their rotation barrier, while the interstitial-mediated path may be the optimal diffusion path of Re/Os in W. Consequently, the synergistic effect between Re/Os and point defects plays a key role in Re/Os precipitation and the evolution of defects in irradiated W.

  6. RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN

    Science.gov (United States)

    Mani, B. K.; Chattopadhyay, S.; Angom, D.

    2017-04-01

    We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing interface, which is suitable for distributed memory computers. The coupled-cluster equations are defined in terms of the reduced matrix elements, and solved iteratively using Jacobi method. The ground and excited states of coupled-cluster wave functions obtained from the code could be used to compute different properties of closed-shell and one-valence atom or ion. As an example we compute the ground state correlation energy, attachment energies, E1 reduced matrix elements and hyperfine structure constants.

  7. Study of Pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Yourshaw, Ivan [Univ. of California, Berkeley, CA (United States)

    1998-07-09

    The diatomic halogen atom-rare gas diatomic complexes KrBr-, XeBr-, and KrCl- are studied in this work by zero electron kinetic energy (ZEKE) spectroscopy in order to characterize the weak intermolecular diatomic potentials of these species. Also, the ZEKE and threshold photodetachment spectra of the polyatomic clusters ArnBr- (n = 2-9) and ArnI- (n = 2-19) are studied to obtain information about the non-additive effects on the interactions among the atoms. This work is part of an ongoing effort to characterize the pair and many-body potentials of the complete series of rare gas halide clusters. In these studies we obtain information about both the anionic and neutral clusters.

  8. 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.

  9. 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 ...

  10. Prediction of the transition energies of atomic No and Lr by the intermediate Hamiltonian coupled cluster method

    Energy Technology Data Exchange (ETDEWEB)

    Borschevsky, A.; Eliav, E.; Kaldor, U. [School of Chemistry, Tel Aviv University, 69978 Tel Aviv, (Israel); Vilkas, M.J.; Ishikawa, Y. [Department of Chemistry, University of Puerto Rico, P.O. Box 23346, San Juan, Puerto Rico 00931-3346 (United States)

    2007-07-01

    Complete text of publication follows: Measurements of the spectroscopic properties of the superheavy elements present a serious challenge to the experimentalist. Their short lifetimes and the low quantities of their production necessitate reliable prediction of transition energies to avoid the need for broad wavelength scans and to assist in identifying the lines. Thus, reliable high-accuracy calculations are necessary prior and parallel to experimental research. Nobelium and Lawrencium are at present the two most likely candidates for spectroscopic measurements, with the first experiments planned at GSI, Darmstadt. The intermediate Hamiltonian (IH) coupled cluster method is applied to the ionization potentials, electron affinities, and excitation energies of atomic nobelium and lawrencium. Large basis sets are used (37s31p26d21f16g11h6i). All levels of a particular atom are obtained simultaneously by diagonalizing the IH matrix. The matrix elements correspond to all excitations from correlated occupied orbitals to virtual orbitals in a large P space, and are 'dressed' by folding in excitations to higher virtual orbitals (Q space) at the coupled cluster singles-and-doubles level. Lamb-shift corrections are included. The same approach was applied to the lighter homologues of Lr and No, lutetium and ytterbium, for which many transition energies are experimentally known, in order to assess the accuracy of the calculation. The average absolute error of 20 excitation energies of Lu is 423 cm{sup -1}, and the error limits for Lr are therefore put at 700 cm{sup -1}. Predicted Lr excitations with large transition moments in the prime range for the planned experiment, 20,000-30,000 cm{sup -1}, are 7p {yields} 8s at 20,100 cm{sup -1} and 7p {yields}p 7d at 28,100 cm{sup -1}. In case of Yb, the calculated ionization potential was within 20 cm{sup -1} of the experiment, and the average error of the 20 lowest calculated excitations was about 300 cm{sup -1}. Hence, the

  11. On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges.

    Science.gov (United States)

    Marques, J M C; Pais, A A C C; Abreu, P E

    2012-02-05

    The efficiency of the so-called big-bang method for the optimization of atomic clusters is analysed in detail for Morse pair potentials with different ranges; here, we have used Morse potentials with four different ranges, from long- ρ = 3) to short-ranged ρ = 14) interactions. Specifically, we study the efficacy of the method in discovering low-energy structures, including the putative global minimum, as a function of the potential range and the cluster size. A new global minimum structure for long-ranged ρ = 3) Morse potential at the cluster size of n= 240 is reported. The present results are useful to assess the maximum cluster size for each type of interaction where the global minimum can be discovered with a limited number of big-bang trials.

  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. 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.

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

    Science.gov (United States)

    Nakashima, Kenichi; Stoller, Roger E; Xu, Haixuan

    2015-08-26

    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.

  15. 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.

  16. Spectroscopic studies of OCS-doped 4He clusters with 9-72 helium atoms: observation of broad oscillations in the rotational moment of inertia.

    Science.gov (United States)

    McKellar, A R W; Xu, Yunjie; Jäger, Wolfgang

    2007-08-09

    High-resolution spectra of HeN-OCS clusters with N up to 39 in the microwave region and up to 72 in the infrared region were observed with apparatus-limited line widths of about 15 kHz and 0.001 cm(-1), respectively. The cold (approximately 0.2 K) clusters were produced in pulsed supersonic jet expansions of very dilute OCS + He mixtures and probed using a microwave Fourier transform spectrometer or a tunable infrared diode laser spectrometer. Consistent analyses of the microwave and infrared data yield band origins for the carbonyl stretching vibration, together with rotational parameters for the ground and excited vibrational states. The rotational constant, B, passes through a minimum at N = 9 and then rises as the He atoms uncouple from the OCS rotational motion as a result of superfluid effects. There are broad unexpected oscillations in B, with maxima at N = 24 and 47 and minima at N = 36 and 62. The change in B upon vibrational excitation, which is negative for the OCS molecule, converges to positive values for N > 15. These results help to bridge the gap between individual molecules and bulk matter with atom-by-atom resolution over a significant range of cluster sizes.

  17. Si-rich W silicide films composed of W-atom-encapsulated Si clusters deposited using gas-phase reactions of WF6 with SiH4.

    Science.gov (United States)

    Okada, Naoya; Uchida, Noriyuki; Kanayama, Toshihiko

    2016-02-28

    We formed Si-rich W silicide films composed of Sin clusters, each of which encapsulates a W atom (WSi(n) clusters with 8 composed of WSi(n) clusters with a uniform n, which was determined by the gas temperature. The formed films were amorphous semiconductors with an optical gap of ∼0.8-1.5 eV and an electrical mobility gap of ∼0.05-0.12 eV, both of which increased as n increased from 8 to 12. We attribute this dependence to the reduction of randomness in the Si network as n increased, which decreased the densities of band tail states and localized states.

  18. Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO2 transformation

    Science.gov (United States)

    Shanmugam, Ramasamy; Thamaraichelvan, Arunachalam; Ganesan, Tharumeya Kuppusamy; Viswanathan, Balasubramanian

    2017-02-01

    Metal cluster, at sub-nanometer level has a unique property in the activation of small molecules, in contrast to that of bulk surface. In the present work, singly exposed active site of copper metal cluster at sub-nanometer level was designed to arrive at the energy minimised configurations, binding energy, electrostatic potential map, frontier molecular orbitals and partial density of states. The ab initio molecular dynamics was carried out to probe the catalytic nature of the cluster. Further, the stability of the metal cluster and its catalytic activity in the electrochemical reduction of CO2 to CO were evaluated by means of computational hydrogen electrode via calculation of the free energy profile using DFT/B3LYP level of theory in vacuum. The activity of the cluster is ascertained from the fact that the copper atom, present in a two coordinative environment, performs a more selective conversion of CO2 to CO at an applied potential of -0.35 V which is comparatively lower than that of higher coordinative sites. The present study helps to design any sub-nano level metal catalyst for electrochemical reduction of CO2 to various value added chemicals.

  19. Atomic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, M. S. [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Mitroy, J. [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Clark, Charles W. [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, Maryland 20899-8410 (United States); Kozlov, M. G. [Petersburg Nuclear Physics Institute, Gatchina 188300 (Russian Federation)

    2015-01-22

    The atomic dipole polarizability governs the first-order response of an atom to an applied electric field. Atomic polarization phenomena impinge upon a number of areas and processes in physics and have been the subject of considerable interest and heightened importance in recent years. In this paper, we will summarize some of the recent applications of atomic polarizability studies. A summary of results for polarizabilities of noble gases, monovalent, and divalent atoms is given. The development of the CI+all-order method that combines configuration interaction and linearized coupled-cluster approaches is discussed.

  20. 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.

  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. Atomic collisions in suprafluid helium-nanodroplets: timescales for metal-cluster formation derived from He-density functional theory.

    Science.gov (United States)

    Hauser, Andreas W; Volk, Alexander; Thaler, Philipp; Ernst, Wolfgang E

    2015-04-28

    Collision times for the coinage metal atoms Cu, Ag and Au in He-droplets are derived from helium density functional theory and molecular dynamics simulations. The strength of the attractive interaction between the metal atoms turns out to be less important than the mass of the propagating metal atoms. Even for small droplets consisting of a few thousand helium atoms, the collision times are shortest for Cu, followed by Ag and Au, despite the higher binding energy of Au2 compared to Cu2.

  3. 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.)

  4. Atomic scale study of CU clustering and pseudo-homogeneous Fe–Si nanocrystallization in soft magnetic FeSiNbB(CU) alloys

    Energy Technology Data Exchange (ETDEWEB)

    Pradeep, K.G. [Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf (Germany); Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 52074 Aachen (Germany); Herzer, G. [Vacuumschmelze GmbH & Co. KG, Grüner Weg 37, 63450 Hanau (Germany); Raabe, D. [Max-Planck-Institut für Eisenforschung GmbH, Max-Planck-Str. 1, 40237 Düsseldorf (Germany)

    2015-12-15

    A local electrode atom probe has been employed to trace the onset of Cu clustering followed by their coarsening and subsequent growth upon rapid (10 s) annealing of an amorphous Fe{sub 73.5}Si{sub 15.5}Cu{sub 1}Nb{sub 3}B{sub 7} alloy. It has been found that the clustering of Cu atoms introduces heterogeneities in the amorphous matrix, leading to the formation of Fe rich regions which crystallizes pseudo-homogeneously into Fe–Si nanocrystals upon annealing. In this paper, we present the data treatment method that allows for the visualization of these different phases and to understand their morphology while still quantifying them in terms of their size, number density and volume fraction. The crystallite size of Fe–Si nanocrystals as estimated from the atom probe data are found to be in good agreement with other complementary techniques like XRD and TEM, emphasizing the importance of this approach towards accurate structural analysis. In addition, a composition driven data segmentation approach has been attempted to determine and distinguish nanocrystalline regions from the remaining amorphous matrix. Such an analysis introduces the possibility of retrieving crystallographic information from extremely fine (2–4 nm sized) nanocrystalline regions of very low volume fraction (< 5 Vol%) thereby providing crucial in-sights into the chemical heterogeneity induced crystallization process of amorphous materials.

  5. 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.

  6. Study of atomic clusters in neutron irradiated reactor pressure vessel surveillance samples by extended X-ray absorption fine structure spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cammelli, S. [LWV, NES, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Fachbereich C - Physik, Bergische Universitaet Wuppertal, Gauss-Str. 20, 42097 Wuppertal (Germany)], E-mail: Sebastiano.cammelli@psi.ch; Degueldre, C.; Kuri, G.; Bertsch, J. [LWV, NES, Paul Scherrer Institute, 5232 Villigen PSI (Switzerland); Luetzenkirchen-Hecht, D.; Frahm, R. [Fachbereich C - Physik, Bergische Universitaet Wuppertal, Gauss-Str. 20, 42097 Wuppertal (Germany)

    2009-03-31

    Copper and nickel impurities in nuclear reactor pressure vessel (RPV) steel can form nano-clusters, which have a strong impact on the ductile-brittle transition temperature of the material. Thus, for control purposes and simulation of long irradiation times, surveillance samples are submitted to enhanced neutron irradiation. In this work, surveillance samples from a Swiss nuclear power plant were investigated by extended X-ray absorption fine structure spectroscopy (EXAFS). The density of Cu and Ni atoms determined in the first and second shells around the absorber is affected by the irradiation and temperature. The comparison of the EXAFS data at Cu and Ni K-edges shows that these elements reside in arrangements similar to bcc Fe. However, the EXAFS analysis reveals local irradiation damage in the form of vacancy fractions, which can be determined with a precision of {approx}5%. There are indications that the formation of Cu and Ni clusters differs significantly.

  7. Coupled cluster and density functional theory calculations of atomic hydrogen chemisorption on pyrene and coronene as model systems for graphene hydrogenation.

    Science.gov (United States)

    Wang, Ying; Qian, Hu-Jun; Morokuma, Keiji; Irle, Stephan

    2012-07-05

    Ab initio coupled cluster and density functional theory studies of atomic hydrogen addition to the central region of pyrene and coronene as molecular models for graphene hydrogenation were performed. Fully relaxed potential energy curves (PECs) were computed at the spin-unrestricted B3LYP/cc-pVDZ level of theory for the atomic hydrogen attack of a center carbon atom (site A), the midpoint of a neighboring carbon bond (site B), and the center of a central hexagon (site C). Using the B3LYP/cc-pVDZ PEC geometries, we evaluated energies at the PBE density functional, as well as ab initio restricted open-shell ROMP2, ROCCSD, and ROCCSD(T) levels of theory, employing cc-pVDZ and cc-pVTZ basis sets, and performed a G2MS extrapolation to the ROCCSD(T)/cc-pVTZ level of theory. In agreement with earlier studies, we find that only site A attack leads to chemisorption. The G2MS entrance channel barrier heights, binding energies, and PEC profiles are found to agree well with a recent ab initio multireference wave function theory study (Bonfanti et al. J. Chem. Phys.2011, 135, 164701), indicating that single-reference open-shell methods including B3LYP are sufficient for the theoretical treatment of the interaction of graphene with a single hydrogen atom.

  8. Spin-orbit coupling in the dissociative excitation of alkali atoms at the surface of rare gas clusters: A theoretical study.

    Science.gov (United States)

    Gervais, B; Zanuttini, D; Douady, J

    2016-05-21

    We analyze the role of the spin-orbit (SO) coupling in the dissociative dynamics of excited alkali atoms at the surface of small rare gas clusters. The electronic structure of the whole system is deduced from a one-electron model based on core polarization pseudo-potentials. It allows us to obtain in the same footing the energy, forces, and non-adiabatic couplings used to simulate the dynamics by means of a surface hopping method. The fine structure state population is analyzed by considering the relative magnitude of the SO coupling ξ, with respect to the spin-free potential energy. We identify three regimes of ξ-values leading to different evolution of adiabatic state population after excitation of the system in the uppermost state of the lowest np (2)P shell. For sufficiently small ξ, the final population of the J=12 atomic states, P12, grows up linearly from P12=13 at ξ = 0 after a diabatic dynamics. For large values of ξ, we observe a rather adiabatic dynamics with P12 decreasing as ξ increases. For intermediate values of ξ, the coupling is extremely efficient and a complete transfer of population is observed for the set of parameters associated to NaAr3 and NaAr4 clusters.

  9. 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.

  10. Cluster-cluster clustering

    Science.gov (United States)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C. S.

    1985-01-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales.

  11. Cluster-cluster clustering

    Energy Technology Data Exchange (ETDEWEB)

    Barnes, J.; Dekel, A.; Efstathiou, G.; Frenk, C.S.

    1985-08-01

    The cluster correlation function xi sub c(r) is compared with the particle correlation function, xi(r) in cosmological N-body simulations with a wide range of initial conditions. The experiments include scale-free initial conditions, pancake models with a coherence length in the initial density field, and hybrid models. Three N-body techniques and two cluster-finding algorithms are used. In scale-free models with white noise initial conditions, xi sub c and xi are essentially identical. In scale-free models with more power on large scales, it is found that the amplitude of xi sub c increases with cluster richness; in this case the clusters give a biased estimate of the particle correlations. In the pancake and hybrid models (with n = 0 or 1), xi sub c is steeper than xi, but the cluster correlation length exceeds that of the points by less than a factor of 2, independent of cluster richness. Thus the high amplitude of xi sub c found in studies of rich clusters of galaxies is inconsistent with white noise and pancake models and may indicate a primordial fluctuation spectrum with substantial power on large scales. 30 references.

  12. Site Preference in Multimetallic Nanoclusters: Incorporation of Alkali Metal Ions or Copper Atoms into the Alkynyl-Protected Body-Centered Cubic Cluster [Au7 Ag8 (C≡C(t) Bu)12 ]().

    Science.gov (United States)

    Wang, Yu; Su, Haifeng; Ren, Liting; Malola, Sami; Lin, Shuichao; Teo, Boon K; Häkkinen, Hannu; Zheng, Nanfeng

    2016-11-21

    The synthesis, structure, substitution chemistry, and optical properties of the gold-centered cubic monocationic cluster [Au@Ag8 @Au6 (C≡C(t) Bu)12 ](+) are reported. The metal framework of this cluster can be described as a fragment of a body-centered cubic (bcc) lattice with the silver and gold atoms occupying the vertices and the body center of the cube, respectively. The incorporation of alkali metal atoms gave rise to [Mn Ag8-n Au7 (C≡C(t) Bu)12 ](+) clusters (n=1 for M=Na, K, Rb, Cs and n=2 for M=K, Rb), with the alkali metal ion(s) presumably occupying the vertex site(s), whereas the incorporation of copper atoms produced [Cun Ag8 Au7-n (C≡C(t) Bu)12 ](+) clusters (n=1-6), with the Cu atom(s) presumably occupying the capping site(s). The parent cluster exhibited strong emission in the near-IR region (λmax =818 nm) with a quantum yield of 2 % upon excitation at λ=482 nm. Its photoluminescence was quenched upon substitution with a Na(+) ion. DFT calculations confirmed the superatom characteristics of the title compound and the sodium-substituted derivatives.

  13. Quantum Chemical Insight into the LiF Interlayer Effects in Organic Electronics: Reactions between Al Atom and LiF Clusters.

    Science.gov (United States)

    Wu, Shui-Xing; Kan, Yu-He; Li, Hai-Bin; Zhao, Liang; Wu, Yong; Su, Zhong-Min

    2015-08-06

    It is well known that the aluminum cathode performs dramatically better when a thin lithium fluoride (LiF) layer inserted in organic electronic devices. The doping effect induced by the librated Li atom via the chemical reactions producing AlF3 as byproduct was previously proposed as one of possible mechanisms. However, the underlying mechanism discussion is quite complicated and not fully understood so far, although the LiF interlayer is widely used. In this paper, we perform theoretical calculations to consider the reactions between an aluminum atom and distinct LiF clusters. The reaction pathways of the Al-(LiF)n (n = 2, 4, 16) systems were discovered and the energetics were theoretically evaluated. The release of Li atom and the formation of AlF3 were found in two different chemical reaction routes. The undissociated Al-(LiF)n systems have chances to change to some structures with loosely bound electrons. Our findings about the interacted Al-(LiF)n systems reveal new insights into the LiF interlayer effects in organic electronics applications.

  14. 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.

    Science.gov (United States)

    Arapkina, Larisa V; Yuryev, Vladimir A

    2011-04-15

    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.

  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 Modeling of Interactions of Helium, Vacancies and Helium-vacancy Clusters with Screw Dislocations in Alpha-Iron

    Energy Technology Data Exchange (ETDEWEB)

    Heinisch, Howard L.; Gao, Fei; Kurtz, Richard J.

    2010-05-01

    The interactions of He and vacancy defects with <111> screw dislocations in alpha-Fe are modeled using molecular statics, molecular dynamics and transition state energy determinations. The formation energies and binding energies of interstitial He atoms, vacancies and He-vacancy clusters near and within dislocations in alpha-Fe are determined at various locations relative to the dislocation core. Using the dimer transition state method the migration energies and trajectories of the He and vacancy defects near and within the screw dislocation are also determined. Both interstitial He atoms and single vacancies are attracted to and trapped in the dislocation core region, and they both migrate along the dislocation line with a migration energy of about 0.4 eV, which is about half the migration energy of vacancies in the perfect crystal and about five times the migration energy for interstitial He in the perfect crystal. Divacancies and He-divacancy complexes have migration properties within the dislocation core that are similar to those in the perfect crystal, although the stability of these defects within the dislocation may be somewhat less than in the perfect crystal.

  17. 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.

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

    DEFF Research Database (Denmark)

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

    2008-01-01

    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...... 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...... 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...

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

    DEFF Research Database (Denmark)

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

    2006-01-01

    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...... 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...... 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...

  20. 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.

  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. 元任务插入的多星成像侦察任务聚类启发式算法%Heuristic Clustering Algorithm of Multiple Satellite Imaging Reconnaissance Tasks Based on Atomic Task Insertion

    Institute of Scientific and Technical Information of China (English)

    徐培德; 王建江; 许语拉

    2012-01-01

    At the time of multiple satellites execute reconnaissance tasks in cooperation, Clustering of multiple satellite imaging reconnaissance tasks is able to improve integrated Reconnaissance efficiency of multiple satellites. Based on satellite imaging reconnaissance atomic tasks clustering relations and restriction conditions,this paper establishes mathematics programming model of multiple satellite imaging reconnaissance tasks clustering, then it presents heuristic clustering algorithm based on atomic task insertion to solve the model. Finally the algorithm is validated by an example.%在多颗卫星协同执行侦察任务时,多星成像侦察任务聚类能够提高多颗卫星的整体侦察效率.根据卫星成像侦察元任务之间的聚类关系及约束条件,建立了数学规划模型,并提出了模型求解的基于元任务插入的启发式聚类算法,最后结合实例验证了算法的有效性.

  3. 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

    Energy Technology Data Exchange (ETDEWEB)

    Weigend, Florian, E-mail: florian.weigend@kit.edu [Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, Karlsruher Institut für Technologie, Fritz-Haber-Weg 2, 76131 Karlsruhe, Germany and Institut für Nanotechnologie, Karlsruher Institut für Technologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

    2014-10-07

    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 PtHf{sub 12} and [LaPb{sub 7}Bi{sub 7}]{sup 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.

  4. 铝锂合金中原子簇聚和有序化的计算机模拟研究%Investigations on Ordering and Atom Clustering in Al-Li Alloy by Computer Simulation

    Institute of Scientific and Technical Information of China (English)

    李晓玲; 陈铮; 王永欣; 胡明娟

    2006-01-01

    通过计算机模拟对铝锂合金时效过程中的有序化和原子簇聚进行了研究.长程序参数和成分偏离序参数通过锂原子格点占位几率计算得出.结果表明:随合金成分由相图上的亚稳区向失稳区转变,有序化与原子簇聚过程相比逐渐加快,而相变孕育期逐渐缩短.%Investigations on the ordering and atom clustering in aged binary Al-Li alloy have been carried out by computer simulation. The long range order parameter (lro.) and composition deviation order parameter were calculated from single-site occupation probabilities of Li atom. The results show that as the composition of the alloy increases from metastable region to instable region in the phase diagram ordering occurs faster than atom clustering gradually and the incubation period of the phase transformation is shortened.

  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.

    Science.gov (United States)

    Weigend, Florian

    2014-10-07

    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. Cool Cluster Correctly Correlated

    Energy Technology Data Exchange (ETDEWEB)

    Varganov, Sergey Aleksandrovich [Iowa State Univ., Ames, IA (United States)

    2005-01-01

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

  7. Photoionization of rare gas clusters

    Science.gov (United States)

    Zhang, Huaizhen

    This thesis concentrates on the study of photoionization of van der Waals clusters with different cluster sizes. The goal of the experimental investigation is to understand the electronic structure of van der Waals clusters and the electronic dynamics. These studies are fundamental to understand the interaction between UV-X rays and clusters. The experiments were performed at the Advanced Light Source at Lawrence Berkeley National Laboratory. The experimental method employs angle-resolved time-of-flight photoelectron spectrometry, one of the most powerful methods for probing the electronic structure of atoms, molecules, clusters and solids. The van der Waals cluster photoionization studies are focused on probing the evolution of the photoelectron angular distribution parameter as a function of photon energy and cluster size. The angular distribution has been known to be a sensitive probe of the electronic structure in atoms and molecules. However, it has not been used in the case of van der Waals clusters. We carried out outer-valence levels, inner-valence levels and core-levels cluster photoionization experiments. Specifically, this work reports on the first quantitative measurements of the angular distribution parameters of rare gas clusters as a function of average cluster sizes. Our findings for xenon clusters is that the overall photon-energy-dependent behavior of the photoelectrons from the clusters is very similar to that of the corresponding free atoms. However, distinct differences in the angular distribution point at cluster-size-dependent effects were found. For krypton clusters, in the photon energy range where atomic photoelectrons have a high angular anisotropy, our measurements show considerably more isotropic angular distributions for the cluster photoelectrons, especially right above the 3d and 4p thresholds. For the valence electrons, a surprising difference between the two spin-orbit components was found. For argon clusters, we found that the

  8. 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

  9. 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

  10. Cross section measurements of the processes occurring in the fragmentation of H{sub n}{sup +} (3 {<=} n {<=} 35) hydrogen clusters induced by high speed (60 keV/u) collisions on helium atoms; Mesure des sections efficaces des differents processus intervenant dans la fragmentation d`agregats d`hydrogene H{sub n}{sup +} (3 {<=} n {<=} 35) induite par collision a haute vitesse (60 keV/u) sur un atome d`helium

    Energy Technology Data Exchange (ETDEWEB)

    Louc, Sandrine [Inst. de Physique Nucleaire, Lyon-1 Univ., 69 - Villeurbanne (France)

    1997-09-15

    Different processes involved in the fragmentation of ionised hydrogen clusters H{sub 3} + (H{sub 2}){sub (n-3)/2} (n = 5-35) have been studied in the same experiment: the fragmentation of the cluster is induced by the collision with an helium atom at high velocity ({approx_equal} c/100). The collision is realised in reversed kinematic - clusters are accelerated - which allows the detection of neutral and charged fragments. The different channels of fragmentation are identified by using coincidence techniques. For all the cluster sizes studied the capture cross sections of one electron of the target by the cluster is equal to the capture cross section of the H{sub 3}{sup +} ion. In the same way, the dissociation cross section of the H{sub 3}{sup +} core of the cluster does not depend on cluster size. These fragmentation processes are due to the interaction of H{sub 3}{sup +} core of the cluster and the helium atom without ionization of another component of the cluster. On the contrary, the cross sections of loss of one, two and three molecules by the cluster and the dissociation cross section of the cluster in all its molecular components depends strongly on the cluster size. This dependence is different from the one measured for the metastable decay of the cluster. Thus, the process of loss of molecules induced by a collision should correspond to a different dissociation mechanism. In regard of the singularities observed for the size dependence, the H{sub 9}{sup +}, H{sub 15}{sup +}, H{sub 19}{sup +} and H{sub 29}{sup +} clusters could be the `core` of the biggest clusters. These observation are in agreement with the size effects of smaller magnitude observed for the dissociation cross section (all the processes). The values of the cross section for the process of at least one ionization of the cluster indicate that about 80% of the fragmentation events result from this process. (author) 114 refs., 74 figs., 9 tabs.

  11. 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.

  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. 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.

  14. Determination of Chromium in Metal Cluster Compounds by Atomic Absorption Spectrometry%原子吸收光谱法测定金属原子簇化合物中铬

    Institute of Scientific and Technical Information of China (English)

    唐森富

    2001-01-01

    报道了利用火焰原子吸收光谱法测定金属原子簇化合物中铬,用钠离子消除共存元素干扰。本法简便、快速,具有良好的准确度和精密度,相对标准偏差为0.60%—0.67%,回收率为100%—103%。%This paper described the determination of chromium in metal cluster compounds by flame atomic absorption spectrometry.The coexisting element interference was eliminated by sodium ion.The method is simple and rapid.The relative standard deviation is 0.60%—0.67%.The recovery rate is 100%—103%.

  15. 基于团簇和胶粘原子模型的(Fe-Ni)-B-Y-Nb块体非晶合金%(Fe-Ni)-B-Y-Nb Bulk Metallic Glasses Based on the Model of Clusters and Glue Atoms

    Institute of Scientific and Technical Information of China (English)

    陈伟荣; 韩光; 陈季香; 朱春雷; 王清; 王英敏; 董闯

    2011-01-01

    应用团簇+胶粘原子模型在三元Fe-B-Y合金系中设计三元合金成分,选择最密堆的CN10 Archimedes八面体反棱柱FesB作为基本团簇,Y为胶粘原子.在此基础上添加3at%Nb作为微合金化元素形成四元合金.以适量的Ni替换Fe,形成五元合金[(Fie100-xNix)B-Y]-Nb.结果表明,当Ni的含量小于30at%时,均可形成直径为2 mm的块体非晶合金,其中,合金[(FeNi)B-Y]-Nb 具有最大的Tg、Tx和Trg值,分别为:884K、972K和0.634.%Using the model of cluster + glue atom, the temary bulk metallic glasses (BMG) in Fe-B-Y system was designed, choosing the close-packed Archimedes octahedral antiprism CN-10 FeaB3 as basic cluster and Y as glue atom.3at%Nb was added as minor alloying element to form quatemary BMG Ni was used to substitute for Fe, and a quinary BMG [(Fe100-xNix)8B3-Y]97-Nb3, was formed.Results show that when Ni is less than 30at% the BMG with diameter of 2 mm can be obtained and the alloy [(Fe94Ni6)8B3-Y]97-Nb3 has the biggest Tg, Tx; and Trg which are 884 K, 972 K and 0.634, respectively.

  16. 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.

  17. 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.

  18. 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.

  19. Magic Numbers of Silicon Clusters

    OpenAIRE

    Pan, Jun; Ramakrishna, Mushti V.

    1994-01-01

    A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like surface. Reconstruction of the ideal fullerene geometry results in the formation of crown atoms surrounded by $\\pi$-bonded dimer pairs. This model yields unique structures for \\Si{33}, \\Si{39}, and \\Si{45} clusters without any dangling bonds and hence explains wh...

  20. THE STRUCTURES AND HYDROGEN STORAGE PROPERTIES OF ALKALI METAL LITHIUM DECORATED ON THE END OF THE SILICON ATOMIC CHAIN CLUSTERS%碱金属锂原子修饰硅原子链团簇的结构和储氢性能

    Institute of Scientific and Technical Information of China (English)

    吴永恒; 蔡余峰; 曾华东; 阮文

    2015-01-01

    采用密度泛函理论(DFT)方法研究Li2Sim(m=2,4,6)链状团簇结构及其储氢性能。研究结果表明,氢分子在碱金属Li原子修饰的三种硅链结构中均发生吸附,并且每个Li原子都可以吸附多个氢分子,其中两个Li原子修饰Si2链的结构能够吸附氢分子的储氢质量分数达18.6 wt %,氢分子的平均吸附能为1.850 kcal/moL。结果表明,碱金属Li原子修饰的硅链在室温条件下可作为氢气的存储媒介。%The structures and the hydrogen storage properties of the alkali metallithium decorated the linear silicon atomic chainsclusters are investigated by using the density functional theory. The results show that the lithium atoms can decorate on the end of thesilicon atomic chain clusters but not suffer from clustering. Every Li atom can absorb up to several intact hydrogen molecules in the Li-decoratedsilicon atomic chainsLi2Sim (m=2, 4, 6) clusters. The calculated gravimetric density of hydrogen for Li-decorated the Si2chain cluster is up to 18.6 wt%, and the hydrogen average adsorption energy is 1.850 kcal.mol-1, which shows that the Li-decoratedsilicon atomic chainscan be used as hydrogen storage materials under the room temperature condition.

  1. Chemical Reactions of Silicon Clusters

    OpenAIRE

    Ramakrishna, Mushti V.; Pan, Jun

    1994-01-01

    Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that \\Si{33}, \\Si{39}, and \\Si{45} clusters are least reactive towards various reagents compared to their immediate neighbors in size. We explain these observations based on our stuffed fullerene model. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like surface. Reconstruction...

  2. Cluster headache

    Science.gov (United States)

    Histamine headache; Headache - histamine; Migrainous neuralgia; Headache - cluster; Horton's headache; Vascular headache - cluster ... A cluster headache begins as a severe, sudden headache. The headache commonly strikes 2 to 3 hours after you fall ...

  3. Cluster Forests

    CERN Document Server

    Yan, Donghui; Jordan, Michael I

    2011-01-01

    Inspired by Random Forests (RF) in the context of classification, we propose a new clustering ensemble method---Cluster Forests (CF). Geometrically, CF randomly probes a high-dimensional data cloud to obtain "good local clusterings" and then aggregates via spectral clustering to obtain cluster assignments for the whole dataset. The search for good local clusterings is guided by a cluster quality measure $\\kappa$. CF progressively improves each local clustering in a fashion that resembles the tree growth in RF. Empirical studies on several real-world datasets under two different performance metrics show that CF compares favorably to its competitors. Theoretical analysis shows that the $\\kappa$ criterion is shown to grow each local clustering in a desirable way---it is "noise-resistant." A closed-form expression is obtained for the mis-clustering rate of spectral clustering under a perturbation model, which yields new insights into some aspects of spectral clustering.

  4. Star Clusters

    OpenAIRE

    Gieles, M.

    1993-01-01

    Star clusters are observed in almost every galaxy. In this thesis we address several fundamental problems concerning the formation, evolution and disruption of star clusters. From observations of (young) star clusters in the interacting galaxy M51, we found that clusters are formed in complexes of stars and star clusters. These complexes share similar properties with giant molecular clouds, from which they are formed. Many (70%) of the young clusters will not survive the fist 10 Myr, due to t...

  5. 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 init...

  6. 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.

  7. Atomic energy

    CERN Multimedia

    1996-01-01

    Interviews following the 1991 co-operation Agreement between the Department of Atomic Energy (DAE) of the Government of India and the European Organization for Nuclear Research (CERN) concerning the participation in the Large Hadron Collider Project (LHC) . With Chidambaram, R, Chairman, Atomic Energy Commission and Secretary, Department of Atomic Energy, Department of Atomic Energy (DAE) of the Government of India and Professor Llewellyn-Smith, Christopher H, Director-General, CERN.

  8. Quantum chemical treatments of metal clusters.

    Science.gov (United States)

    Weigend, Florian; Ahlrichs, Reinhart

    2010-03-28

    This work focuses on finding and rationalizing the building principles of clusters with approximately 300 atoms of different types of metals: main group elements (Al, Sn), alkaline earth metals (Mg), transition metals (Pd) and clusters consisting of two different elements (Ir and Pt). Two tools are inevitable for this purpose: (i) quantum chemical methods that are able to treat a given cluster with both sufficient accuracy and efficiency and (ii) algorithms that are able to systematically scan the (3n-6)-dimensional potential surface of an n-atomic cluster for promising isomers. Currently, the only quantum chemical method that can be applied to metal clusters is density functional theory (DFT). Other methods either do not account for the multi-reference character of metal clusters or are too expensive and thus can be applied only to clusters of very few atoms, which usually is not sufficient for studying the building principles. The accuracy of DFT is not known a priori, but extrapolations to bulk values from calculated series of data show satisfying agreement with experimental data. For scans of the potential surface, simulated annealing techniques or genetic algorithms were used for the smaller clusters (approx. 20-30 atoms), and for the larger clusters considerations were restricted to selected packings and shapes. For the mixed-metallic clusters, perturbation theory turned out to be efficient and successful for finding the most promising distributions of the two atom types at the different sites.

  9. 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.

  10. 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

  11. 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.

  12. Deuterium cluster jet produced at moderate backing pressures

    Institute of Scientific and Technical Information of China (English)

    Hongbin Wang; Tianshu Wen; Yingling He; Chunye Jiao; Shuanggen Zhang; Xiangxian Wang; Fangfang Ge; Hongjie Liu; Guoquan Ni; Xiangdong Yang; Yuqiu Gu; Xianlun Wen; Weimin Zhou; Guangchang Wang

    2006-01-01

    @@ A deuterium cluster jet produced in the supersonic expansion into vacuum of deuterium gas at liquid nitrogen temperature and moderate backing pressures are studied by Rayleigh scattering techniques. The experimental results show that deuterium clusters can be created at moderate gas backing pressures ranging from 8 to 23 bar, and a maximum average cluster size of 350 atoms per cluster is estimated. The temporal evolution of the cluster jet generated at the backing pressure of 20 bar demonstrates a two-plateau structure. The possible mechanism responsible for this structure is discussed. The former plateau with higher average atom and cluster densities is more suitable for the general laser-cluster interaction experiments.

  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. Relaxation channels of multi-photon excited xenon clusters

    Energy Technology Data Exchange (ETDEWEB)

    Serdobintsev, P. Yu.; Melnikov, A. S. [Institute of Nanobiotechnologies, Peter the Great St.Petersburg Polytechnic University, Saint Petersburg 195251 (Russian Federation); Department of Physics, St. Petersburg State University, Saint Petersburg 198904 (Russian Federation); Rakcheeva, L. P., E-mail: lida@nanobio.spbstu.ru; Murashov, S. V.; Khodorkovskii, M. A. [Institute of Nanobiotechnologies, Peter the Great St.Petersburg Polytechnic University, Saint Petersburg 195251 (Russian Federation); Lyubchik, S. [REQUIMTE, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, Caparica 2829-516 (Portugal); Timofeev, N. A.; Pastor, A. A. [Department of Physics, St. Petersburg State University, Saint Petersburg 198904 (Russian Federation)

    2015-09-21

    The relaxation processes of the xenon clusters subjected to multi-photon excitation by laser radiation with quantum energies significantly lower than the thresholds of excitation of atoms and ionization of clusters were studied. Results obtained by means of the photoelectron spectroscopy method showed that desorption processes of excited atoms play a significant role in the decay of two-photon excited xenon clusters. A number of excited states of xenon atoms formed during this process were discovered and identified.

  15. Nanosized alkali-metal-doped ethoxotitanate clusters.

    Science.gov (United States)

    Chen, Yang; Trzop, Elzbieta; Makal, Anna; Sokolow, Jesse D; Coppens, Philip

    2013-05-06

    The synthesis and crystallographic characterization of alkali-metal-doped ethoxotitanate clusters with 28 and 29 Ti atoms as well as a new dopant-free Ti28 cluster are presented. The light-metal-doped polyoxotitanate clusters in which the alkali-metal atom is the critical structure-determining component are the largest synthesized so far. Calculations show that doping with light alkali atoms narrows the band gap compared with the nondoped crystals but does not introduce additional energy levels within the band gap.

  16. 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.

  17. 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

    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...

  18. 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

    We present a new theoretical framework for modelling the cluster growing process. 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 sizes of 150 atoms. We demonstrate t...

  19. 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.

  20. 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...... algorithms accordingly....

  1. Cluster Lenses

    CERN Document Server

    Kneib, Jean-Paul; 10.1007/s00159-011-0047-3

    2012-01-01

    Clusters of galaxies are the most recently assembled, massive, bound structures in the Universe. As predicted by General Relativity, given their masses, clusters strongly deform space-time in their vicinity. Clusters act as some of the most powerful gravitational lenses in the Universe. Light rays traversing through clusters from distant sources are hence deflected, and the resulting images of these distant objects therefore appear distorted and magnified. Lensing by clusters occurs in two regimes, each with unique observational signatures. The strong lensing regime is characterized by effects readily seen by eye, namely, the production of giant arcs, multiple-images, and arclets. The weak lensing regime is characterized by small deformations in the shapes of background galaxies only detectable statistically. Cluster lenses have been exploited successfully to address several important current questions in cosmology: (i) the study of the lens(es) - understanding cluster mass distributions and issues pertaining...

  2. 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

  3. Ammonia Chemisorption Studies on Silicon Cluster Ions

    Science.gov (United States)

    1990-07-23

    produced for these experiments without any ArF excimer laser reionization step. The ArF laser was only used for clusters larger than Si2 5 Subsequent...experiments have shown that laser excitation efficiently anneals these silicon clusters5 . Inadvertently in these experiments the ArF reionization laser...such that all the reaction data appeared to fit well to a single rate. Above 19 atoms without the ArF reionization step, and above 49 atoms even with

  4. 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.

  5. Assembling of hydrogenated aluminum clusters

    Energy Technology Data Exchange (ETDEWEB)

    Duque, F.; Mananes, A. [Dept. de Fisica Moderna, Universidad de Cantabria, Santander (Spain); Molina, L.M.; Lopez, M.J.; Alonso, J.A. [Dept. de Fisica Teorica, Universidad de Valladolid (Spain)

    2001-09-01

    The electronic and atomic structure of Al{sub 13}H has been studied using Density Functional Theory. Al{sub 13}H has closed electronic shells. This makes the cluster very stable and suggests that it could be a candidate to form cluster assembled solids. The interaction between two Al{sub 13}H clusters was analyzed and we found that the two units preserve their identities in the dimer. A cubic-like solid phase assembled from Al{sub 13}H units was then modeled. In that solid the clusters retain much of their identity. Molecular dynamics runs show that the structure of the assembled solid is stable at least up to 150 K. A favorable relative orientation of the clusters with respect to their neighbors is critical for the stability of that solid. (orig.)

  6. Clustered regression with unknown clusters

    CERN Document Server

    Barman, Kishor

    2011-01-01

    We consider a collection of prediction experiments, which are clustered in the sense that groups of experiments ex- hibit similar relationship between the predictor and response variables. The experiment clusters as well as the regres- sion relationships are unknown. The regression relation- ships define the experiment clusters, and in general, the predictor and response variables may not exhibit any clus- tering. We call this prediction problem clustered regres- sion with unknown clusters (CRUC) and in this paper we focus on linear regression. We study and compare several methods for CRUC, demonstrate their applicability to the Yahoo Learning-to-rank Challenge (YLRC) dataset, and in- vestigate an associated mathematical model. CRUC is at the crossroads of many prior works and we study several prediction algorithms with diverse origins: an adaptation of the expectation-maximization algorithm, an approach in- spired by K-means clustering, the singular value threshold- ing approach to matrix rank minimization u...

  7. Rearrangement of cluster structure during fission processes

    DEFF Research Database (Denmark)

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

    2004-01-01

    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...... 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...

  8. Subspace clustering through attribute clustering

    Institute of Scientific and Technical Information of China (English)

    Kun NIU; Shubo ZHANG; Junliang CHEN

    2008-01-01

    Many recently proposed subspace clustering methods suffer from two severe problems. First, the algorithms typically scale exponentially with the data dimensionality or the subspace dimensionality of clusters. Second, the clustering results are often sensitive to input parameters. In this paper, a fast algorithm of subspace clustering using attribute clustering is proposed to over-come these limitations. This algorithm first filters out redundant attributes by computing the Gini coefficient. To evaluate the correlation of every two non-redundant attributes, the relation matrix of non-redundant attributes is constructed based on the relation function of two dimensional united Gini coefficients. After applying an overlapping clustering algorithm on the relation matrix, the candidate of all interesting subspaces is achieved. Finally, all subspace clusters can be derived by clustering on interesting subspaces. Experiments on both synthesis and real datasets show that the new algorithm not only achieves a significant gain of runtime and quality to find subspace clusters, but also is insensitive to input parameters.

  9. 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.

  10. Effects of Cluster Size on Platinum-Oxygen Bonds Formation in Small Platinum Clusters

    Science.gov (United States)

    Oemry, Ferensa; Padama, Allan Abraham B.; Kishi, Hirofumi; Kunikata, Shinichi; Nakanishi, Hiroshi; Kasai, Hideaki; Maekawa, Hiroyoshi; Osumi, Kazuo; Sato, Kaoru

    2012-03-01

    We present the results of density functional theory calculation in oxygen dissociative adsorption process on two types of isolated platinum (Pt) clusters: Pt4 and Pt10, by taking into account the effect of cluster reconstruction. The strength of Pt-Pt bonds in the clusters is mainly defined by d-d hybridization and interstitial bonding orbitals (IBO). Oxygen that adsorbed on the clusters is weakening the IBO and thus inducing geometry reconstruction as occurred in Pt10 cluster. However, cluster that could undergo structural deformation is found to promote oxygen dissociation with no energy barrier. The details show that maintaining well-balanced of attractive and repulsive (Hellmann-Feynman) forces between atoms is considered to be the main key to avoid any considerable rise of energy barrier. Furthermore, a modest energy barrier that gained in Pt4 cluster is presumed to be originate from inequality of intramolecular forces between atoms.

  11. Formation of nanoscale titanium carbides in ferrite: an atomic study

    Science.gov (United States)

    Lv, Yanan; Hodgson, Peter; Kong, Lingxue; Gao, Weimin

    2016-03-01

    The formation and evolution of nanoscale titanium carbide in ferrite during the early isothermal annealing process were investigated via molecular dynamics simulation. The atomic interactions of titanium and carbon atoms during the initial formation process explained the atoms aggregation and carbides formation. It was found that the aggregation and dissociation of titanium carbide occurred simultaneously, and the composition of carbide clusters varied in a wide range. A mechanism for the formation of titanium carbide clusters in ferrite was disclosed.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. Cluster editing

    DEFF Research Database (Denmark)

    Böcker, S.; Baumbach, Jan

    2013-01-01

    . The 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......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...

  17. 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

  18. 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.

  19. 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 stable....... The equilibrium geometrical structures are determined and found to be determined by a Jahn-Teller distortion, which is found to affect the geometry also at high temperatures. The ‘‘magic’’ clusters retain their large stability even at elevated temperatures....

  20. Isomer Spectrum of Small Carbon Clusters

    Institute of Scientific and Technical Information of China (English)

    SHENG Yang; LI Peng; NING Xi-Jing

    2004-01-01

    A theoretical method is developed to find isomers of cluster particles, and the isomer spectrum of carbon clusters Cn (n = 3-44) is obtained. It is found that the isomers of 3-11 atoms are in either mono-ring or line shapes,while the isomers of 12-18 atoms show flat sheet shapes. As cluster size increases, bowl isomers become more (n > 19) until cage isomers dominate the structures (n > 27). Based on the isomer spectrum, results of a previous experiment are interpreted.

  1. 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.

  2. INTERACTION OF FAST HYDROGEN IONIC CLUSTERS WITH MATTER

    OpenAIRE

    1988-01-01

    Fast ionic clusters Hn+ interact with matter in a specific way which is observed to deviate strongly from the interaction of atomic ions at the same velocity. We present some results obtained at Lyon about foil and gas interactions of hydrogen clusters (5 ≤ n ≤ 23) at projectile velocities close to the Bohr velocity, i.e. dynamics of the cluster fragmentation, charge state of atomic fragments and absolute dissociation cross sections in gas. We also discuss future experiments specially at high...

  3. 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...... moments in small clusters compared to bulk as being due to melting of surface spins....

  4. 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...

  5. 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.

  6. Ionisation Potentials of Metal Carbide Clusters

    Science.gov (United States)

    Dryza, Viktoras; Addicoat, M.; Gascooke, Jason; Buntine, Mark; Metha, Gregory

    2006-03-01

    Photo-Ionisation Efficiency (PIE) experiments have been performed on gas phase niobium and tantalum carbide clusters to determine their ionisation potentials (IPs). For TanCm (n = 3-4, m = 0-4) clusters an oscillatory behaviour is observed such that clusters with an odd number of carbon atoms have higher IPs and clusters with an even number of carbons have lower IPs. Excellent agreement is found with relative IPs calculated using density functional theory for the lowest energy structures, which are consistent with the development of a 2x2x2 face-centred nanocrystal. For the niobium carbide clusters we observe the species Nb4C5 and Nb4C6. Initial calculations suggest that these clusters contain carbon-carbon bonding. Interestingly, the stoichiometry for Nb4C6 is half that of a metcar, M8C12. Preliminary data will also be shown on bimetallic-carbide clusters.

  7. Oxygen atom transfer reactions from dioxygen to phosphines via a bridging sulfur dioxide in a trinuclear cluster complex of rhenium, [(Ph(3)P)(2)N][Re(3)(mu(3)-S)(mu-S)(2)(mu-SO(2))Cl(6)(PMe(2)Ph)(3)].

    Science.gov (United States)

    Saito, Taro; Sunaga, Tomoaki; Sakai, Nobuaki; Nakamura, Yoichi; Yamamoto, Saori; Iriuchijima, Daisuke; Yoza, Kenji

    2005-06-13

    A trinuclear rhenium sulfide cluster complex, [(Ph(3)P)(2)N][Re(3)(mu(3)-S)(mu-S)(3)Cl(6)(PMe(2)Ph)(3)], synthesized from Re(3)S(7)Cl(7), dimethylphenylphosphine, and [(Ph(3)P)(2)N]Cl is readily converted to a bridging SO(2) complex, [(Ph(3)P)(2)N][Re(3)(mu(3)-S)(mu-S)(2)(mu-SO(2))Cl(6)(PMe(2)Ph)(3)], by reaction with O(2). The oxygen atoms on the SO(2) ligand react with phosphines or phosphites to form phosphine oxides or phosphates, and the original cluster complex is recovered. The reaction course has been monitored by (31)P NMR as well as by UV-vis spectroscopy. The catalytic oxygenation of PMePh(2) in the presence of the SO(2) complex shows that turnovers are 8 per hour at 23 degrees C in CDCl(3). The X-ray structures of the cluster complexes are described.

  8. Plasmonic atoms and plasmonic molecules

    CERN Document Server

    Klimov, V V

    2007-01-01

    The proposed paradigm of plasmonic atoms and plasmonic molecules allows one to describe and predict the strongly localized plasmonic oscillations in the clusters of nanoparticles and some other nanostructures in uniform way. Strongly localized plasmonic molecules near the contacting surfaces might become the fundamental elements (by analogy with Lego bricks) for a construction of fully integrated opto-electronic nanodevices of any complexity and scale of integration.

  9. Plasmonic atoms and plasmonic molecules

    Science.gov (United States)

    Klimov, V. V.; Guzatov, D. V.

    2007-11-01

    The proposed paradigm of plasmonic atoms and plasmonic molecules allows one to describe and predict the strongly localized plasmonic oscillations in the clusters of nanoparticles and some other nanostructures in uniform way. Strongly localized plasmonic molecules near the contacting surfaces might become the fundamental elements (by analogy with Lego bricks) for the construction of fully integrated opto-electronic nanodevices of any complexity and scale of integration.

  10. Photoabsorption of small sodium and magnesium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; 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...... deformation is analysed. The reliability of the used calculation scheme has been proved by performing the test calculation for a number of sodium clusters and the comparison of the results obtained with the results of other methods and experiment....

  11. Chemical Reactions of Silicon Clusters

    CERN Document Server

    Ramakrishna, M V; Ramakrishna, Mushti V.; Pan, Jun

    1994-01-01

    Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that \\Si{33}, \\Si{39}, and \\Si{45} clusters are least reactive towards various reagents compared to their immediate neighbors in size. We explain these observations based on our stuffed fullerene model. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like surface. Reconstruction of the ideal fullerene geometry gives rise to four-fold coordinated crown atoms and $\\pi$-bonded dimer pairs. This model yields unique structures for \\Si{33}, \\Si{39}, and \\Si{45} clusters without any dangling bonds and thus explains their lowest reactivity towards chemisorption of closed shell reagents. This model is also consistent with the experimental finding of Jarrold and Constant that silicon clusters undergo a transition from prolate to spherical shapes at \\Si{27}. We justify our model based on an in depth analys...

  12. Fuzzy Clustering

    DEFF Research Database (Denmark)

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

    2000-01-01

    and clustering are the basic concerns in medicine. Classification depends on definitions of the classes and their required degree of participant of the elements in the cases' symptoms. In medicine imprecise conditions are the rule and therefore fuzzy methods are much more suitable than crisp ones. Fuzzy c....... A symptom may belong to more than one class. For instance to the class of very severe disease and to the class of failure of awareness of the own disturbance. The description of language failures by c-mean classification of analyzed factors correspond in many but not in all cases to the traditional......-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...

  13. The Atomic orbitals of the topological atom

    OpenAIRE

    Ramos-Cordoba, Eloy; Salvador Sedano, Pedro

    2013-01-01

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These c...

  14. Chiral [Mo3S4H3(diphosphine)3]+ hydrido clusters and study of the effect of the metal atom on the kinetics of the acid-assisted substitution of the coordinated hydride: Mo vs W.

    Science.gov (United States)

    Algarra, Andrés G; Basallote, Manuel G; Fernández-Trujillo, M Jesús; Feliz, Marta; Guillamón, Eva; Llusar, Rosa; Sorribes, Ivan; Vicent, Cristian

    2010-07-05

    The molybdenum(IV) cluster hydrides of formula [Mo(3)S(4)H(3)(diphosphine)(3)](+) with diphosphine = 1,2-(bis)dimethylphosphinoethane (dmpe) or (+)-1,2-bis-(2R,5R)-2,5-(dimethylphospholan-1-yl)ethane ((R,R)-Me-BPE) have been isolated in moderate to high yields by reacting their halide precursors with borohydride. Complex [Mo(3)S(4)H(3)((R,R)-Me-BPE)(3)](+) as well as its tungsten analogue are obtained in optically pure forms. Reaction of the incomplete cuboidal [M(3)S(4)H(3)((R,R)-Me-BPE)(3)](+) (M = Mo, W) complex with acids in CH(2)Cl(2) solution shows kinetic features similar to those observed for the related incomplete cuboidal [W(3)S(4)H(3)(dmpe)(3)](+) cluster. However, there is a decrease in the value of the rate constants that is explained as a result of the higher steric effect of the diphosphine. The rate constants for the reaction of both clusters [M(3)S(4)H(3)((R,R)-Me-BPE)(3)](+) (M = Mo, W) with HCl have similar values, thus indicating a negligible effect of the metal center on the kinetics of reaction of the hydrides coordinated to any of both transition metals.

  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. 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.

  17. 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.

  18. 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.)

  19. 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.

  20. 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.

  1. Quotients of cluster categories

    OpenAIRE

    Jorgensen, Peter

    2007-01-01

    Higher cluster categories were recently introduced as a generalization of cluster categories. This paper shows that in Dynkin types A and D, half of all higher cluster categories are actually just quotients of cluster categories. The other half can be obtained as quotients of 2-cluster categories, the "lowest" type of higher cluster categories. Hence, in Dynkin types A and D, all higher cluster phenomena are implicit in cluster categories and 2-cluster categories. In contrast, the same is not...

  2. Schemes for Generating Cluster States via Cavity Systems

    Institute of Scientific and Technical Information of China (English)

    DU Gang; LAI Bo-Hui; YU Ya-Fei; ZHANG Zhi-Ming

    2009-01-01

    We propose a scheme for generating an N-atom cluster state via cavity quantum electrodynamics (CQED).In our scheme, there is no transfer of quantum information between the atoms and the cavity, i.e., the cavity is always in the vacuum state, so the cavity decay can be suppressed.Also, the generated cluster state is the entanglement of the ground states, so the atomic spontaneous emission can be avoided.Therefore, the cluster state generated in our scheme has a longer lifetime. Furthermore, the requirement on the quality factor of the cavity greatly loosened for the cavity is only virtually excited.

  3. 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,...

  4. Atomic magnetometer

    Science.gov (United States)

    Schwindt, Peter [Albuquerque, NM; Johnson, Cort N [Albuquerque, NM

    2012-07-03

    An atomic magnetometer is disclosed which uses a pump light beam at a D1 or D2 transition of an alkali metal vapor to magnetically polarize the vapor in a heated cell, and a probe light beam at a different D2 or D1 transition to sense the magnetic field via a polarization rotation of the probe light beam. The pump and probe light beams are both directed along substantially the same optical path through an optical waveplate and through the heated cell to an optical filter which blocks the pump light beam while transmitting the probe light beam to one or more photodetectors which generate electrical signals to sense the magnetic field. The optical waveplate functions as a quarter waveplate to circularly polarize the pump light beam, and as a half waveplate to maintain the probe light beam linearly polarized.

  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 a...... implantation. Implantation of cobalt and argon clusters into two different allotropic forms of carbon, namely, graphite and diamond is analysed and compared in order to approach universal theory of cluster stopping in matter....... and diamond samples implanted by keV-energy size-selected cobalt and argon clusters. 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 development of scaling law for cluster...

  6. High Atom Number in Microsized Atom Traps

    Science.gov (United States)

    2015-12-14

    Final Performance Report on ONR Grant N00014-12-1-0608 High atom number in microsized atom traps for the period 15 May 2012 through 14 September...TYPE Final Technical Report 3. DATES COVERED (From - To) 05/15/2012-09/14/2012 4. TITLE AND SUBTITLE High atom number in microsized atom traps...forces for implementing a small-footprint, large-number atom -chip instrument. Bichromatic forces rely on absorption and stimulated emission to produce

  7. Cluster forcing

    DEFF Research Database (Denmark)

    Christensen, Thomas Budde

    -industrialism and the ‘liveable' region. In this paper the cluster strategies that have been applied to the automotive sector in Wales are analysed. The paper includes a theoretical discussion on how the cluster concept has been applied to industrial policies, along with an empirical analysis of the application of the concept...... automotive sector in Wales. The paper draws from a survey of Welsh automotive suppliers on the characteristics of the local business environment and innovation. On the basis of the survey it is concluded that the public sector has an important task ahead concerning the linkages between universities and local...... businesses. The universities were not considered by the participating companies to be important parts of the local business environment and inputs from universities did not appear to be an important source to access knowledge about new product development or new techniques in production, distribution...

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

    Energy Technology Data Exchange (ETDEWEB)

    Borisova, Svetlana D., E-mail: svbor@ispms.tsc.ru; Rusina, Galina G., E-mail: rusina@ispms.tsc.ru [Institute of Strength Physics and Materials Science SB RAS, Tomsk, 634055 (Russian Federation); National Research Tomsk State University, Tomsk 634050 (Russian Federation)

    2015-10-27

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

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

    Science.gov (United States)

    Borisova, Svetlana D.; Rusina, Galina G.

    2015-10-01

    Vibrational properties of the small tetrahedral cluster of Co on the Cu (111) surface are studied by using tight-binding second moment approximation interatomic interaction potentials. It was shown that interaction of the clusters with substrate leads to arising of frustrated translation and frustrated rotation in-plane polarized vibrational modes localized on the cluster atoms. The Co4 cluster on the surface the high frequency modes remain strongly localized and mixed with the nearest neighbor atoms vibrations.

  10. Growing ultracold sodium clusters by using helium nanodroplets

    Science.gov (United States)

    Vongehr, S.; Scheidemann, A. A.; Wittig, C.; Kresin, V. V.

    2002-02-01

    The aggressive doping of helium droplets (˜10 5 atoms) with sodium vapor results in the growth of sodium clusters having up to at least 13 atoms, as determined by a Penning ionization technique. Signatures of electronic shell effects are observed in Na k+ cluster ions, including an odd-even intensity oscillation and an enhanced Na 9+ peak, which is a magic number effect. The size distributions are consistent with cluster ion fragmentation rather than simply sequential pickup statistics. The dependence of ion yield on mean ionizing electron energy suggests that neutral alkali clusters are located preferentially on the droplet surfaces.

  11. 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.

  12. Strontium clusters: electronic and geometry shell effects

    DEFF Research Database (Denmark)

    Lyalin, Andrey G.; Solov'yov, Ilia; Greiner, Walter

    2008-01-01

    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......The optimized structure and electronic properties of neutral, singly and doubly charged strontium clusters have been investigated using it ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly and doubly...... 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...

  13. 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.

  14. Does Each Atom Count in the Reactivity of Vanadia Nanoclusters?

    Science.gov (United States)

    Zhang, Mei-Qi; Zhao, Yan-Xia; Liu, Qing-Yu; Li, Xiao-Na; He, Sheng-Gui

    2017-01-11

    Vanadium oxide cluster anions (V2O5)nVxOy(-) (n = 1-31; x = 0, 1; and x + y ≤ 5) with different oxygen deficiencies (Δ = 2y-1-5x = 0, ± 1, and ±2) have been prepared by laser ablation and reacted to abstract hydrogen atoms from alkane molecules (n-butane) in a fast flow reactor. When the cluster size n is less than 25, the Δ = 1 series [(V2O5)nO(-) clusters] that can contain atomic oxygen radical anions (O(•-)) generally have much higher reactivity than the other four cluster series (Δ = -2, -1, 0, and 2), indicating that each atom counts in the hydrogen-atom abstraction (HAA) reactivity. Unexpectedly, all of the five cluster series have similar HAA reactivity when the cluster size is greater than 25. The critical dimension of vanadia particles separating the cluster behavior (each atom counts) from the bulk behavior (each atom contributes a little part) is thus about 1.6 nm (∼V50O125). The strong electron-phonon coupling of the vanadia particles has been proposed to create the O(•-) radicals (V(5+) = O(2-)+ heat → V(4+)-O(•-)) for the n > 25 clusters with Δ = -2, -1, 0, and 2. Such a mechanism is supported by a comparative study with the scandium system [(Sc2O3)nScxOy(-) (n = 1-29; x = 0, 1; and x + y ≤ 4)] for which the Δ = 1 series [(Sc2O3)nO(-) clusters] always have much higher HAA reactivity than the other cluster series.

  15. Experimental and theoretical studies of interactions between Si{7} clusters

    Science.gov (United States)

    Gynz-Rekowski, F. V.; Quester, W.; Dietsche, R.; Lim, D. C.; Bertram, N.; Fischer, T.; Ganteför, G.; Schach, M.; Nielaba, P.; Kim, Y. D.

    2007-12-01

    The possibility of using magic Si7 clusters to form a cluster material was studied experimentally and theoretically. In experiments Si7 clusters were deposited on carbon surfaces, and the electronic structure and chemical properties of the deposited clusters were measured using X-ray photoelectron spectroscopy (XPS). A non bulk-like electronic structure of Si7 was found in the Si 2p core level spectra. Si7 is suggested to form a more stable structure than the non-magic Si8 cluster and Si atoms upon deposition on carbon surfaces. Theoretically it was possible to study the interaction between the clusters without the effect of a surface. Density functional theory (DFT) calculations of potential curves of two free Si7 clusters approaching each other in various orientations hint at the formation of cluster materials rather than the fusion of clusters forming bulk-like structures.

  16. The atomic orbitals of the topological atom.

    Science.gov (United States)

    Ramos-Cordoba, Eloy; Salvador, Pedro; Mayer, István

    2013-06-07

    The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows that only a limited number of effective atomic orbitals exhibit significant occupation numbers. These correspond to atomic hybrids that closely resemble the core and valence shells of the atom. The occupation numbers of the remaining effective orbitals are almost negligible, except for atoms with hypervalent character. In addition, the molecular orbitals of a calculation can be exactly expressed as a linear combination of this orthonormalized set of numerical atomic orbitals, and the Mulliken population analysis carried out on this basis set exactly reproduces the original QTAIM atomic populations of the atoms. Approximate expansion of the molecular orbitals over a much reduced set of orthogonal atomic basis functions can also be accomplished to a very good accuracy with a singular value decomposition procedure.

  17. "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…

  18. 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.

  19. 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.

  20. 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.

  1. An Automatic Clustering Technique for Optimal Clusters

    CERN Document Server

    Pavan, K Karteeka; Rao, A V Dattatreya; 10.5121/ijcsea.2011.1412

    2011-01-01

    This paper proposes a simple, automatic and efficient clustering algorithm, namely, Automatic Merging for Optimal Clusters (AMOC) which aims to generate nearly optimal clusters for the given datasets automatically. The AMOC is an extension to standard k-means with a two phase iterative procedure combining certain validation techniques in order to find optimal clusters with automation of merging of clusters. Experiments on both synthetic and real data have proved that the proposed algorithm finds nearly optimal clustering structures in terms of number of clusters, compactness and separation.

  2. Diffusion Dynamics of Cux Cluster on Cu(111) Surface

    Institute of Scientific and Technical Information of China (English)

    Jian-feng Tang; Mai-chang Xu; Xue-song Li; Wo-yun Long

    2008-01-01

    The diffusion dynamics of small two-dimensional atomic clusters Cux(1≤x≤8) on Cu(111) surface were studied using the molecular dynamics simulations and a modified analytic embedded-atom method in the temperature range from 200 K to 800 K.The cluster size and temperature dependence of the diffusion coefficients and migration energies are presented.Our simulations show that the diffusion migration energy of the Cu7 cluster is the highest and the prefactor for the CuT cluster is almost three orders of magnitude larger than that for single atom diffusion.This conclusion is consistent with the experimental results for similar metals.In addition,the dependence of cluster diffusion on film growth is also discussed.

  3. Chemistry of Nanoscale Semiconductor Clusters

    CERN Document Server

    Pan, J; Ramakrishna, M V; Pan, Jun; Bahel, Atul; Ramakrishna, Mushti V.

    1995-01-01

    The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \\Si{11} is an icosahedron with one missing cap, \\Si{12} is a complete icosahedron, \\Si{13} is a surface capped icosahedron, \\Si{14} is a 4-4-4 layer structure with two caps, \\Si{15} is a 1-5-3-5-1 layer structure, and \\Si{16} is a partially closed cage consisting of five-membered rings. The characteristic feature of these clusters is that they are all surface. Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that \\Si{33}, \\Si{39}, and \\Si{45} clusters are least reactive towards various reagents compared to their immediate neighbors in size. We provide insights into this observed reactivity pattern through our stuffed fullerene model. This structural model consists of bulk-like core of five atoms surrounded by fu...

  4. Chemically induced morphology change in cluster-based nanostructures

    Science.gov (United States)

    Lando, A.; Kébaǧli, N.; Cahuzac, Ph.; Colliex, C.; Couillard, M.; Masson, A.; Schmidt, M.; Bréchignac, C.

    2007-07-01

    Preformed clusters carrying surfactant are used as primary blocks for the building of nano structures. Self assembly of silver atom based clusters, soft landed on a HOPG surface, generates a large variety of new architectures depending on the nature and on the concentration of the impurities. Fractal shapes fragmented into multiple compact like islands, and chain like structures might be formed. A strong local enhancement of the silver atom mobility at the surface of islands is responsible for those morphology changes.

  5. Estimating the hydration enthalpies of neutral alkali metal atoms.

    Science.gov (United States)

    Stace, A J

    2006-10-26

    Using existing data on the ionization energies of alkali metal atoms in small clusters of water, a thermodynamic cycle is proposed from which the hydration enthalpies of the neutral metal atoms can be estimated. Where comparisons are possible, the results are in reasonable agreement with those obtained using both experimental and ab initio methods. Application of the thermodynamic cycle to neutral alkali metal atoms solvated in ammonia yields solvation enthalpies that are significantly lower than those obtained for water.

  6. 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.

  7. 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.

  8. 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.

  9. 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

    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...... 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...

  10. 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.

  11. 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

  12. 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...

  13. 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.

  14. 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.

  15. 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.

  16. 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.

  17. 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....

  18. Enhanced ionization of embedded clusters by Electron Transfer Mediated Decay in helium nanodroplets

    CERN Document Server

    LaForge, A C; Gokhberg, K; von Vangerow, J; Kryzhevoi, N; O'Keeffe, P; Ciavardini, A; Krishnan, S R; Coreno, M; Prince, K C; Richter, R; Moshammer, R; Pfeifer, T; Cederbaum, L; Stienkemeier, F; Mudrich, M

    2015-01-01

    Here, we report the observation of electron transfer mediated decay For Mg clusters embedded in He nanodroplets. The process is mediated by the initial ionization of helium followed by an autoionization process by electron transfer in the Mg clusters. The photoelectron spectrum (PES) reveal a low energy ETMD peak. For Mg clusters larger than 7 atoms, we observe the formation of stable doubly ionized clusters. The process is shown to be the primamry ionization mechanism for embedded clusters.

  19. 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.

  20. Structure and dynamics of cationic van-der-Waals clusters. II. Dynamics of protonated argon clusters

    Science.gov (United States)

    Ritschel, T.; Zuhrt, Ch.; Zülicke, L.; Kuntz, P. J.

    2007-01-01

    A diatomics-in-molecules (DIM) model with ab-initio input data, which in part I successfully described the structure and bonding properties of protonated argon clusters ArnH+, is used here to investigate some aspects of the dynamics of such aggregates for n up to 30. The simple triatomic ionic fragment, Ar2H+, is studied in some detail with respect to normal vibrations, characteristics of classical intramolecular dynamics as reflected in the Fourier spectra of dynamical variables, and accurate quantum states of the vibrational motion. For larger clusters ArnH+ (n ≤30), the normal vibrational frequencies (and displacement eigenvectors) are calculated and related to the cluster structure. In addition, the Fourier spectra are analyzed with respect to their variation with changing internal energy and cluster size. As expected, the clusters show some floppy character. Even a little vibrational excitation can lead to internal rearrangement and to Ar-atom evaporation from the clusters; this is studied in more detail for one small complex (n = 3). Electronic excitation to one of the low-lying excited states, which are all globally repulsive, leads to complete fragmentation (atomization) of the clusters. A variety of conceivable elementary collision processes involving protonated argon clusters are discussed. Some of these may play a role in the gas-phase formation of medium-sized ArnH+ aggregates.

  1. Spherical Clusters of Simple Metals: Madelung Energies and Structure.

    Science.gov (United States)

    1986-06-01

    crystalline structures remain lower than those of the optimal structures even at cluster sizes of more than 90 atoms. Also the calculations of the...differ from crystalline structures up to clus- ter sizes of hundreds of atoms. Acknowledgements - The author would like to thank N.W. Ashcroft, J.W

  2. 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

  3. Cluster headache

    Directory of Open Access Journals (Sweden)

    Ducros Anne

    2008-07-01

    Full Text Available Abstract Cluster headache (CH is a primary headache disease characterized by recurrent short-lasting attacks (15 to 180 minutes of excruciating unilateral periorbital pain accompanied by ipsilateral autonomic signs (lacrimation, nasal congestion, ptosis, miosis, lid edema, redness of the eye. It affects young adults, predominantly males. Prevalence is estimated at 0.5–1.0/1,000. CH has a circannual and circadian periodicity, attacks being clustered (hence the name in bouts that can occur during specific months of the year. Alcohol is the only dietary trigger of CH, strong odors (mainly solvents and cigarette smoke and napping may also trigger CH attacks. During bouts, attacks may happen at precise hours, especially during the night. During the attacks, patients tend to be restless. CH may be episodic or chronic, depending on the presence of remission periods. CH is associated with trigeminovascular activation and neuroendocrine and vegetative disturbances, however, the precise cautive mechanisms remain unknown. Involvement of the hypothalamus (a structure regulating endocrine function and sleep-wake rhythms has been confirmed, explaining, at least in part, the cyclic aspects of CH. The disease is familial in about 10% of cases. Genetic factors play a role in CH susceptibility, and a causative role has been suggested for the hypocretin receptor gene. Diagnosis is clinical. Differential diagnoses include other primary headache diseases such as migraine, paroxysmal hemicrania and SUNCT syndrome. At present, there is no curative treatment. There are efficient treatments to shorten the painful attacks (acute treatments and to reduce the number of daily attacks (prophylactic treatments. Acute treatment is based on subcutaneous administration of sumatriptan and high-flow oxygen. Verapamil, lithium, methysergide, prednisone, greater occipital nerve blocks and topiramate may be used for prophylaxis. In refractory cases, deep-brain stimulation of the

  4. 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.)

  5. 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.

  6. Structural and magnetic properties of Ti12M clusters (M=Sc to Zn)

    Science.gov (United States)

    Sun, Houqian; Xu, Ning

    2016-12-01

    The geometries, electronic, and magnetic properties of the 3d atom doped icosahedron (ICO) Ti12M (M=Sc to Zn), where a dopant atom replaces either the centra l(Ti12Mc) or surface (Ti12Ms) Ti atom in ICO Ti13 cluster, have been systematically investigated by using the density functional theory. The structures of all the optimized Ti12Mc and Ti12Ms clusters are distorted ICO. Sc, Ni, Cu, and Zn atoms prefer to displace surface Ti atom, V, Cr, Mn, and Fe atoms prefer to displace central Ti atom. The position of impurity atom depends on the strength of the interaction between the central atom and the surface atoms. As compared to the pure Ti13 cluster, Ti12Mc and Ti12Ms (M=V, Fe, Co, and Ni) clusters are more stable, Ti12Mc and Ti12Ms (M=Sc, Cr, Mn, Cu, and Zn) are less stable. Both Ti12Nis and Ti12Nic are magic clusters, which originate from their electronic as well as geometric closed shells. Because the exchange interaction prevails over the crystal field in Ti12M clusters, the valence electrons fill molecular orbitals in terms of Hund's rule of maximum spin.

  7. 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.

  8. 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...

  9. 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”.

  10. Clustering and Community Detection with Imbalanced Clusters

    OpenAIRE

    Aksoylar, Cem; Qian, Jing; Saligrama, Venkatesh

    2016-01-01

    Spectral clustering methods which are frequently used in clustering and community detection applications are sensitive to the specific graph constructions particularly when imbalanced clusters are present. We show that ratio cut (RCut) or normalized cut (NCut) objectives are not tailored to imbalanced cluster sizes since they tend to emphasize cut sizes over cut values. We propose a graph partitioning problem that seeks minimum cut partitions under minimum size constraints on partitions to de...

  11. A Hybrid LBFGS-DE Algorithm for Global Optimization of the Lennard-Jones Cluster Problem

    Directory of Open Access Journals (Sweden)

    Ernesto Padernal Adorio

    2004-12-01

    Full Text Available The Lennard-Jones cluster conformation problem is to determine a configuration of n atoms in three-dimensional space where the sum of the nonlinear pairwise potential function is at a minimum. In this formula, ri,j is the distance between atoms i and j. This optimization problem is a severe test for global optimization algorithms due to its computational complexity: the number of local minima grows exponentially large as the number of atoms in the cluster is increased. As a specific test case, a better cluster configuration than the previously published putative minimum for the 38-atom case was found in the mid-1990s.

  12. 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.

  13. Ultra-small rhenium clusters supported on graphene

    Science.gov (United States)

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

    2015-01-01

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

  14. 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.

  15. 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.

  16. Atom Lithography with a Chromium Atomic Beam

    Institute of Scientific and Technical Information of China (English)

    ZHANG Wen-Tao; LI Tong-Bao

    2006-01-01

    @@ Direct write atom lithography is a new technique in which resonant light is used to pattern an atomic beam and the nanostructures are formed when the atoms deposit on the substrate. We design an experiment setup to fabricate chromium nanolines by depositing an atomic beam of 52 Cr through an off-resonant laser standing wave with the wavelength of 425.55 nm onto a silicon substrate. The resulting nanolines exhibit a period of 215 ± 3 nm with height of 1 nm.

  17. 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.

  18. Cluster headaches.

    Science.gov (United States)

    Ryan, R E; Ryan, R E

    1989-12-01

    The patient with cluster headaches will be afflicted with the most severe type of pain that one will encounter. If the physician can do something to help this patient either by symptomatic or, more importantly, prophylactic treatment, he or she will have a most thankful patient. This type of headache is seen most frequently in men, and occurs in a cyclic manner. During an acute cycle, the patient will experience a daily type of pain that may occur many times per day. The pain is usually unilateral and may be accompanied by unilateral lacrimation, conjunctivitis, and clear rhinorrhea. Prednisone is the first treatment we employ. Patients are seen for follow-up approximately twice a week, and their medication is lowered in an appropriate manner, depending on their response to the treatment. Regulation of dosage has to be individualized, and when one reaches the lower dose such as 5 to 10 mg per day, the drug may have to be tapered more slowly, or even maintained at that level for a period of time to prevent further recurrence of symptoms. We frequently will use an intravenous histamine desensitization technique to prevent further attacks. We will give the patient an ergotamine preparation to use for symptomatic relief. As these patients often have headaches during the middle of the night, we will place the patient on a 2-mg ergotamine preparation to take prior to going to bed in the evening. This often works in a prophylactic nature, and prevents the nighttime occurrence of a headache. We believe that following these principles to make the accurate diagnosis and institute the proper therapy will help the practicing otolaryngologist recognize and treat patients suffering from this severe pain.

  19. Atomic switch: atom/ion movement controlled devices for beyond von-neumann computers.

    Science.gov (United States)

    Hasegawa, Tsuyoshi; Terabe, Kazuya; Tsuruoka, Tohru; Aono, Masakazu

    2012-01-10

    An atomic switch is a nanoionic device that controls the diffusion of metal ions/atoms and their reduction/oxidation processes in the switching operation to form/annihilate a conductive path. Since metal atoms can provide a highly conductive channel even if their cluster size is in the nanometer scale, atomic switches may enable downscaling to smaller than the 11 nm technology node, which is a great challenge for semiconductor devices. Atomic switches also possess novel characteristics, such as high on/off ratios, very low power consumption and non-volatility. The unique operating mechanisms of these devices have enabled the development of various types of atomic switch, such as gap-type and gapless-type two-terminal atomic switches and three-terminal atomic switches. Novel functions, such as selective volatile/nonvolatile, synaptic, memristive, and photo-assisted operations have been demonstrated. Such atomic switch characteristics can not only improve the performance of present-day electronic systems, but also enable development of new types of electronic systems, such as beyond von- Neumann computers.

  20. 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.

  1. Finding Semirigid Domains in Biomolecules by Clustering Pair-Distance Variations

    Directory of Open Access Journals (Sweden)

    Michael Kenn

    2014-01-01

    Full Text Available Dynamic variations in the distances between pairs of atoms are used for clustering subdomains of biomolecules. We draw on a well-known target function for clustering and first show mathematically that the assignment of atoms to clusters has to be crisp, not fuzzy, as hitherto assumed. This reduces the computational load of clustering drastically, and we demonstrate results for several biomolecules relevant in immunoinformatics. Results are evaluated regarding the number of clusters, cluster size, cluster stability, and the evolution of clusters over time. Crisp clustering lends itself as an efficient tool to locate semirigid domains in the simulation of biomolecules. Such domains seem crucial for an optimum performance of subsequent statistical analyses, aiming at detecting minute motional patterns related to antigen recognition and signal transduction.

  2. Finding semirigid domains in biomolecules by clustering pair-distance variations.

    Science.gov (United States)

    Kenn, Michael; Ribarics, Reiner; Ilieva, Nevena; Schreiner, Wolfgang

    2014-01-01

    Dynamic variations in the distances between pairs of atoms are used for clustering subdomains of biomolecules. We draw on a well-known target function for clustering and first show mathematically that the assignment of atoms to clusters has to be crisp, not fuzzy, as hitherto assumed. This reduces the computational load of clustering drastically, and we demonstrate results for several biomolecules relevant in immunoinformatics. Results are evaluated regarding the number of clusters, cluster size, cluster stability, and the evolution of clusters over time. Crisp clustering lends itself as an efficient tool to locate semirigid domains in the simulation of biomolecules. Such domains seem crucial for an optimum performance of subsequent statistical analyses, aiming at detecting minute motional patterns related to antigen recognition and signal transduction.

  3. Formation and Stability of High-Spin Alkali Clusters

    Science.gov (United States)

    Schulz, C. P.; Claas, P.; Schumacher, D.; Stienkemeier, F.

    2004-01-01

    Helium nanodroplet isolation has been applied to agglomerate alkali clusters at temperatures of 380mK. The very weak binding to the surface of the droplets allows a selection of only weakly bound, high-spin states. Here we show that larger clusters of alkali atoms in high-spin states can be formed. The lack of strong bonds from pairing electrons makes these systems nonmetallic, vanderWaals like complexes of metal atoms. We find that sodium and potassium readily form such clusters containing up to 25atoms. In contrast, this process is suppressed for rubidium and cesium. Apparently, for these heavy alkalis, larger high-spin aggregates are not stable and depolarize spontaneously upon cluster formation.

  4. Generation of multiple-particle cluster state via cavity QED

    Institute of Scientific and Technical Information of China (English)

    Lin Gong-Wei; Lin Xiu-Min; Chen Li-Bo; Du Qian-Hua; Chen Zhi-Hua

    2008-01-01

    This paper proposes schemes for generating multiple-photon and multiple-atom cluster states,respectively.The schemes are based on the cavity input-output process and atomic or photonic states measurement,and the successful probabilities approach unity in the ideal case.The numerical simulations show that the produced multiple-particle cluster states have high fidelity even if the Lamb-Dicke condition is not satisfied.Some practical imperfections,such as atomic spontaneous emission and output coupling inefficiency,only decrease the success probability but exert no influence on the fidelity of generated multiple-particle cluster states. From the experimental point of view,smaller operation number and lack of need for individual addressing keeps the schemes easy to implement.These schemes may offer a promising approach to the generation of a large-scale cluster state.

  5. 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.

  6. 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...

  7. 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...

  8. 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.

  9. 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.

  10. 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.

  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. 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.

  13. Clusters in Intense XUV pulses: effects of cluster size on expansion dynamics and ionization

    CERN Document Server

    Ackad, Edward; Briggs, Kyle; Ramunno, Lora

    2010-01-01

    We examine the effect of cluster size on the interaction of Ar$_{55}$-Ar$_{2057}$ with intense extreme ultraviolet (XUV) pulses, using a model we developed earlier that includes ionization via collisional excitation as an intermediate step. We find that the dynamics of these irradiated clusters is dominated by collisions. Larger clusters are more highly collisional, produce higher charge states, and do so more rapidly than smaller clusters. Higher charge states produced via collisions are found to reduce the overall photon absorption, since charge states of Ar$^{2+}$ and higher are no longer photo-accessible. We call this mechanism \\textit{collisionally reduced photoabsorption}, and it decreases the effective cluster photoabsorption cross-section by more than 30% for Ar$_{55}$ and 45% Ar$_{2057}$. compared to gas targets with the same number of atoms. An investigation of the shell structure soon after the laser interaction shows an almost uniformly charged core with a modestly charged outer shell which evolve...

  14. Possible Realization of Cluster States and Quantum Information Transfer in Cavity QED via Raman Transition

    Institute of Scientific and Technical Information of China (English)

    ZHAN Zhi-Ming; LI Wei-Bin

    2007-01-01

    We present a scheme to generate cluster states with many atoms in cavity QED via Raman transition. In this scheme, no transfer of quantum information between the atoms and cavities is required, the cavity fields are only virtually excited and thus the cavity decay is suppressed during the generation of cluster states. The atoms are always populated in the two ground states. Therefore, the scheme is insensitive to the atomic spontaneous emission and cavity decay. We also show how to transfer quantum information from one atom to another.

  15. Ligand-protected gold clusters: the structure, synthesis and applications

    Science.gov (United States)

    Pichugina, D. A.; Kuz'menko, N. E.; Shestakov, A. F.

    2015-11-01

    Modern concepts of the structure and properties of atomic gold clusters protected by thiolate, selenolate, phosphine and phenylacetylene ligands are analyzed. Within the framework of the superatom theory, the 'divide and protect' approach and the structure rule, the stability and composition of a cluster are determined by the structure of the cluster core, the type of ligands and the total number of valence electrons. Methods of selective synthesis of gold clusters in solution and on the surface of inorganic composites based, in particular, on the reaction of Aun with RS, RSe, PhC≡C, Hal ligands or functional groups of proteins, on stabilization of clusters in cavities of the α-, β and γ-cyclodextrin molecules (Au15 and Au25) and on anchorage to a support surface (Au25/SiO2, Au20/C, Au10/FeOx) are reviewed. Problems in this field are also discussed. Among the methods for cluster structure prediction, particular attention is given to the theoretical approaches based on the density functional theory (DFT). The structures of a number of synthesized clusters are described using the results obtained by X-ray diffraction analysis and DFT calculations. A possible mechanism of formation of the SR(AuSR)n 'staple' units in the cluster shell is proposed. The structure and properties of bimetallic clusters MxAunLm (M=Pd, Pt, Ag, Cu) are discussed. The Pd or Pt atom is located at the centre of the cluster, whereas Ag and Cu atoms form bimetallic compounds in which the heteroatom is located on the surface of the cluster core or in the 'staple' units. The optical properties, fluorescence and luminescence of ligand-protected gold clusters originate from the quantum effects of the Au atoms in the cluster core and in the oligomeric SR(AuSR)x units in the cluster shell. Homogeneous and heterogeneous reactions catalyzed by atomic gold clusters are discussed in the context of the reaction mechanism and the nature of the active sites. The bibliography includes 345 references.

  16. 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

  17. Dissolution of Globular Clusters

    OpenAIRE

    Baumgardt, Holger

    2006-01-01

    Globular clusters are among the oldest objects in galaxies, and understanding the details of their formation and evolution can bring valuable insight into the early history of galaxies. This review summarises the current knowledge about the dissolution of star clusters and discusses the implications of star cluster dissolution for the evolution of the mass function of star cluster systems in galaxies.

  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. Comparison of Se and Te clusters produced by ion bombardment

    Directory of Open Access Journals (Sweden)

    Trzyna Małgorzata

    2017-01-01

    Full Text Available Nanostructures based on tellurium and selenium are materials used as components for the manufacturing topological insulators. Therefore it is crucial to precisely characterize these materials. In this work the emission of selenium and tellurium cluster ions, sputtered by Bi+ primary ion guns, was investigated by using Time-of-Flight Secondary Ion Mass Spectrometry (TOF SIMS. It has been found that BixTex and BixSex clusters appear in addition to Sex and Tex clusters in the mass range up to ~ 1300 m/z. Local maxima or minima (magic numbers are observed in the ion intensity versus a number of atoms per cluster for both positive and negative ions spectra for all types of clusters and primary ions used. These extrema can be attributed to different yield and stability of certain clusters but also to fragmentation of high-mass clusters.

  20. 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.

  1. "Compressing liquid": an efficient global minima search strategy for clusters.

    Science.gov (United States)

    Zhou, R L; Zhao, L Y; Pan, B C

    2009-07-21

    In this paper we present a new global search strategy named as "compressing liquid" for atomic clusters. In this strategy, a random fragment of liquid structure is adopted as a starting geometry, followed by iterative operations of "compressing" and Monte Carlo adjustment of the atom positions plus structural optimization. It exhibits fair efficiency when it is applied to seeking the global minima of Lennard-Jones clusters. We also employed it to search the low-lying candidates of medium silicon clusters Si(n)(n=40-60), where the global search is absent. We found the best candidates for most sizes. More importantly, we obtained non-fullerene-based structures for some sized clusters, which were not found from the endohedral-fullerene strategy. These results indicate that the "compressing-liquid" method is highly efficient for global minima search of clusters.

  2. Contextualizing the Cluster

    DEFF Research Database (Denmark)

    Giacomin, Valeria

    This dissertation examines the case of the palm oil cluster in Malaysia and Indonesia, today one of the largest agricultural clusters in the world. My analysis focuses on the evolution of the cluster from the 1880s to the 1970s in order to understand how it helped these two countries to integrate......-researched topic in the cluster literature – the emergence of clusters, their governance and institutional change, and competition between rival cluster locations – through the case of the Southeast Asian palm oil cluster....

  3. 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)

  4. Clustering in analytical chemistry.

    Science.gov (United States)

    Drab, Klaudia; Daszykowski, Michal

    2014-01-01

    Data clustering plays an important role in the exploratory analysis of analytical data, and the use of clustering methods has been acknowledged in different fields of science. In this paper, principles of data clustering are presented with a direct focus on clustering of analytical data. The role of the clustering process in the analytical workflow is underlined, and its potential impact on the analytical workflow is emphasized.

  5. Atomic Storage States

    Institute of Scientific and Technical Information of China (English)

    汪凯戈; 朱诗尧

    2002-01-01

    We present a complete description of atomic storage states which may appear in the electromagnetically induced transparency (EIT). The result shows that the spatial coherence has been included in the atomic collective operators and the atomic storage states. In some limits, a set of multimode atomic storage states has been established in correspondence with the multimode Fock states of the electromagnetic field. This gives a better understanding of the fact that, in BIT, the optical coherent information can be preserved and recovered.

  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. Single Atom Plasmonic Switch

    OpenAIRE

    Emboras, Alexandros; Niegemann, Jens; 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 individ...

  8. 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...

  9. 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.

  10. 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.

  11. Nuclear clustering in the energy density functional approach

    Energy Technology Data Exchange (ETDEWEB)

    Ebran, J.-P., E-mail: jean-paul.ebran@cea.fr [CEA,DAM,DIF, F-91297 Arpajon (France); Khan, E. [Institut de Physique Nucléaire, Université Paris-Sud CEA, IN2P3 CNRS, F-91406 Orsay Cedex (France); Nikšić, T.; Vretenar, D. [Physics Department, Faculty of Science, University of Zagreb, 10000 Zagreb (Croatia)

    2015-10-15

    Nuclear Energy Density Functionals (EDFs) are a microscopic tool of choice extensively used over the whole chart to successfully describe the properties of atomic nuclei ensuing from their quantum liquid nature. In the last decade, they also have proved their ability to deal with the cluster phenomenon, shedding a new light on its fundamental understanding by treating on an equal footing both quantum liquid and cluster aspects of nuclei. Such a unified microscopic description based on nucleonic degrees of freedom enables to tackle the question pertaining to the origin of the cluster phenomenon and emphasizes intrinsic mechanisms leading to the emergence of clusters in nuclei.

  12. 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.

  13. Atomic covalent functionalization of graphene.

    Science.gov (United States)

    Johns, James E; Hersam, Mark C

    2013-01-15

    -dimensional materials with fundamentally different electronic and physical properties. Specifically, we focus on recent studies of the addition of atomic hydrogen, fluorine, and oxygen to the basal plane of graphene. In each of these reactions, a high energy, activating step initiates the process, breaking the local π structure and distorting the surrounding lattice. Scanning tunneling microscopy experiments reveal that substrate mediated interactions often dominate when the initial binding event occurs. We then compare these substrate effects with the results of theoretical studies that typically assume a vacuum environment. As the surface coverage increases, clusters often form around the initial distortion, and the stoichiometric composition of the saturated end product depends strongly on both the substrate and reactant species. In addition to these chemical and structural observations, we review how covalent modification can extend the range of physical properties that are achievable in two-dimensional materials.

  14. Packing Transitions in Nanosized Li Clusters

    CERN Document Server

    Sung, M W; Weare, J H; Sung, Ming Wen; Kawai, Ryoichi; Weare, John H.

    1994-01-01

    Packing transitions in the lowest energy structures of Li clusters as a function of size have been identified via simulated annealing. For N>21, the large $p$ character of Li leads to unexpected ionic structures. At N~25, a packing pattern based on interpenetrating 13-atom icosahedra and similar to that of Na and K appears. This pattern persists until at N=55, where another transition to a structure based on a Mackay icosahedron occurs. For clusters of size 55 and 147, the optimized FCC structure representative of the bulk is still slightly higher in energy than the optimal MIC. (RK-94-03)

  15. 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.

  16. 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

  17. Toward the Atomic-Level Mass Analysis of Biomolecules by the Scanning Atom Probe.

    Science.gov (United States)

    Nishikawa, Osamu; Taniguchi, Masahiro

    2016-12-22

    In 1994, a new type of atom probe instrument, named the scanning atom probe (SAP), was proposed. The unique feature of the SAP is the introduction of a small extraction electrode, which scans over a specimen surface and confines the high field, required for field evaporation of surface atoms in a small space, between the specimen and the electrode. Thus, the SAP does not require a sharp specimen tip. This indicates that the SAP can mass analyze the specimens which are difficult to form in a sharp tip, such as organic materials and biomolecules. Clean single wall carbon nanotubes (CNT), made by high-pressure carbon monoxide process are found to be the best substrates for biomolecules. Various amino acids and dipeptide biomolecules were successfully mass analyzed, revealing characteristic clusters formed by strongly bound atoms in the specimens. The mass analysis indicates that SAP analysis of biomolecules is not only qualitative, but also quantitative.

  18. 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.

  19. 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...

  20. 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.

  1. 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.

  2. Theory and applications of atomic and ionic polarizabilities

    Energy Technology Data Exchange (ETDEWEB)

    Mitroy, J [School of Engineering, Charles Darwin University, Darwin NT 0909 (Australia); Safronova, M S [Department of Physics and Astronomy, University of Delaware, Newark, DE 19716 (United States); Clark, Charles W, E-mail: jxm107@rsphysse.anu.edu.a, E-mail: msafrono@udel.ed, E-mail: charles.clark@nist.go [Joint Quantum Institute, National Institute of Standards and Technology and the University of Maryland, Gaithersburg, MD 20899-8410 (United States)

    2010-10-28

    Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability. When it comes to microscopic phenomena, the existence of alkaline-earth anions and the recently discovered ability of positrons to bind to many atoms are predominantly due to the polarization interaction. An imperfect knowledge of atomic polarizabilities is presently looming as the largest source of uncertainty in the new generation of optical frequency standards. Accurate polarizabilities for the group I and II atoms and ions of the periodic table have recently become available by a variety of techniques. These include refined many-body perturbation theory and coupled-cluster calculations sometimes combined with precise experimental data for selected transitions, microwave spectroscopy of Rydberg atoms and ions, refractive index measurements in microwave cavities, ab initio calculations of atomic structures using explicitly correlated wavefunctions, interferometry with atom beams and velocity changes of laser cooled atoms induced by an electric field. This review examines existing theoretical methods of determining atomic and ionic polarizabilities, and discusses their relevance to various applications with particular emphasis on cold-atom physics and the metrology of atomic frequency standards. (topical review)

  3. 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...

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. 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...

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

    CERN Document Server

    Schattke, Wolfgang

    2013-01-01

    In one source, this textbook provides quick and comprehensive access to quantitative calculations in materials science. The authors address both newcomers as well as researchers who would like to become familiar with QMC in order to apply to their research. As such, they cover the basic theory required for applying the method, and describe how to transfer this knowledge into calculation. The book includes a series of problems of increasing difficulty with associated stand-alone programs which will be available for free download.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Long range intermolecular forces in triatomic systems: connecting the atom-diatom and atom-atom-atom representations

    OpenAIRE

    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...

  15. The Cluster Substructure - Alignment Connection

    OpenAIRE

    Plionis, Manolis

    2001-01-01

    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 ...

  16. Nuclear Clusters in Astrophysics

    Energy Technology Data Exchange (ETDEWEB)

    Kubono, S.; Binh, Dam N.; Hayakawa, S.; Hashimoto, H.; Kahl, D.; Wakabayashi, Y.; Yamaguchi, H. [Center for Nuclear Study (CNS), University of Tokyo, Wako Branch at RIKEN 2-1 Hirosawa, Wako, Saitama, 351-0198 (Japan); Teranishi, T. [Department of Physics, Kyushu University, Fukuoka, 812-8581 (Japan); Iwasa, N. [Department of Physics, Tohoku University, Sendai, 980-8578 (Japan); Komatsubara, T. [Department of Physics, Tsukuba University, Ibaraki, 305-8571 (Japan); Kato, S. [Department of Physics, Yamagata University, Yamagata, 990-8560 (Japan); Khiem, Le H. [Institute of Physics, Vietnam Academy for Science and Technology, Hanoi (Viet Nam)

    2010-03-01

    The role of nuclear clustering is discussed for nucleosynthesis in stellar evolution with Cluster Nucleosynthesis Diagram (CND) proposed before. Special emphasis is placed on alpha-induced stellar reactions together with molecular states for O and C burning.

  17. Computer simulation of growth and magnetic properties of quasi 2D magnetic cluster

    Directory of Open Access Journals (Sweden)

    N.A. Balakirev, V.A. Zhikharev

    2015-12-01

    Full Text Available The computer simulation of the formation of 2D magnetic cluster is performed. It is shown that the magnetic interaction between growing cluster and randomly walking atoms results in the cluster elongation in the cluster magnetization direction. The features of microwave field absorption (FMR or SPR signals in thin granular film consisting of elongated clusters are discussed. Magnetic resonance measurements can provide the detailed information on shape anisotropy of the particles and give an evidence for considered model of magnetic cluster growth.

  18. 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

  19. 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.

  20. [Pathophysiology of cluster headache].

    Science.gov (United States)

    Donnet, Anne

    2015-11-01

    The aetiology of cluster headache is partially unknown. Three areas are involved in the pathogenesis of cluster headache: the trigeminal nociceptive pathways, the autonomic system and the hypothalamus. The cluster headache attack involves activation of the trigeminal autonomic reflex. A dysfunction located in posterior hypothalamic gray matter is probably pivotal in the process. There is a probable association between smoke exposure, a possible genetic predisposition and the development of cluster headache.

  1. Laser ablation source for formation and deposition of size-selected metal clusters.

    Science.gov (United States)

    Vucković, S; Svanqvist, M; Popok, V N

    2008-07-01

    This work describes construction of a source and optimisation of its parameters for production of cluster ion beams using material ablation by the second harmonic of a Nd:YAG laser (532 nm). The influence of different source parameters such as carrier gas pressure, laser power, delay time between gas, and laser pulses as well as nozzle configuration on the cluster formation are studied. For the current experiments the laser ablation cluster source was optimized for production of Con+ cluster ions. Clusters with n up to 150 atoms are registered by a time-of-flight mass spectrometer. Deposition of size-selected Co50+ clusters with kinetic energies in the interval of 250-4850 eV/cluster on highly ordered pyrolytic graphite is studied. At the highest impact energies the clusters are implanted. Craters and well-like structures can be seen by scanning tunneling microscopy at impact spots. A decrease in cluster kinetic energy leads to formation of bumplike structures which probably represent damaged graphite areas with incorporated Co atoms. Further decrease in the cluster impact energy to the level of 450-250 eV/cluster creates condition for so-called cluster pinning when the cluster constituents are intact but the energy transferred to the graphite is still enough to produce radiation defects to which the cluster is bound.

  2. 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.

  3. 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...

  4. 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.

  5. 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.

  6. The Software Atom

    Science.gov (United States)

    Javanainen, Juha

    2017-03-01

    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.

  7. 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.

  8. 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.

  9. Atomicity in Electronic Commerce,

    Science.gov (United States)

    1996-01-01

    tremendous demand for the ability to electronically buy and sell goods over networks. Electronic commerce has inspired a large variety of work... commerce . It then briefly surveys some major types of electronic commerce pointing out flaws in atomicity. We pay special attention to the atomicity...problems of proposals for digital cash. The paper presents two examples of highly atomic electronic commerce systems: NetBill and Cryptographic Postage Indicia.

  10. Dephasing in an atom

    OpenAIRE

    2011-01-01

    When an atom in vacuum is near a surface of a dielectric the energy of a fluctuating electromagnetic field depends on a distance between them resulting, as known, in the force called van der Waals one. Besides this fluctuation phenomenon there is one associated with formation of a mean electric field which is equivalent to an order parameter. In this case atomic electrons are localized within atomic distances close to the atom and the total ground state energy is larger, compared to the bare ...

  11. 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.

  12. Collision induced fragmentation of mass-selected (CO sub 2 ) sub n sup + clusters

    Energy Technology Data Exchange (ETDEWEB)

    Campbell, E.E.B.; Schneider, R.R.; Hielscher, A.; Tittes, A.; Ehlich, R.; Hertel, I.V. (Freiburg Univ. (Germany). Fakultaet fuer Physik)

    1992-01-01

    The collisional velocity dependence of the cross sections for fragmentation of mass-selected (CO{sub 2}){sub n}{sup +} (n=2 ... 7) clusters in collisions with Ar atoms is presented. Interesting structure can be observed in the cross sections which indicate that the collision occurs between the Ar atom and one CO{sub 2} molecule within the cluster. The results may be explained by assuming that the collision leads to either vibrational excitation of a loosely bound CO{sub 2} monomer which then leaves the cluster or excitation of the entire cluster to a dissociative state. (orig.).

  13. High-Intensity Femtosecond Laser Interaction with Rare Gas Clusters

    Institute of Scientific and Technical Information of China (English)

    林亚风; 钟钦; 曾淳; 陈哲

    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.

  14. Many-body theory for the anti shielding factor of lithium atom

    Science.gov (United States)

    Mahapatra, P. C.; Rao, B. K.

    1990-03-01

    The Sternheimer anti-shielding factor of lithium atom has been calculated using linked cluster many-body perturbation theoretical technique. The results obtained compare well with some of the values available in the literature.

  15. 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

  16. 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....... In drug-resistant CCH, neuromodulation with either occipital nerve stimulation or deep brain stimulation of the hypothalamus is an alternative treatment strategy. For most cluster headache patients there are fairly good treatment options both for acute attacks and for prophylaxis. The big problem...

  17. Cluster Decline and Resilience

    DEFF Research Database (Denmark)

    Østergaard, Christian Richter; Park, Eun Kyung

    -2011. Our longitudinal study reveals that technological lock-in and exit of key firms have contributed to impairment of the cluster’s resilience in adapting to disruptions. Entrepreneurship has a positive effect on cluster resilience, while multinational companies have contradicting effects by bringing......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...

  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. 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.

  20. 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...

  1. 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

  2. Surface reconstruction precursor to melting in Au309 clusters

    OpenAIRE

    Fuyi Chen; Li, Z. Y.; Roy L. Johnston

    2011-01-01

    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. ...

  3. Properties of Sin, Gen, and SinGen clusters

    Science.gov (United States)

    Dong, Yi; ur Rehman, Habib; Springborg, Michael

    2015-01-01

    The structures of Sin, Gen, and SinGen clusters with up to 44 atoms have been determined theoretically using an unbiased structure-optimization method in combination with a parametrized, density-functional description of the total energy for a given structure. By analyzing the total energy in detail, particularly stable clusters are identified. Moreover, general trends in the structures are identified with the help of specifically constructed descriptors.

  4. Photoelectron spectroscopic study of carbon aluminum hydride cluster anions

    Science.gov (United States)

    Zhang, Xinxing; Wang, Haopeng; Ganteför, Gerd; Eichhorn, Bryan W.; Kiran, Boggavarapu; Bowen, Kit H.

    2016-10-01

    Numerous previously unknown carbon aluminum hydride cluster anions were generated in the gas phase, identified by time-of-flight mass spectrometry and characterized by anion photoelectron spectroscopy, revealing their electronic structure. Density functional theory calculations on the CAl5-9H- and CAl5-7H2- found that several of them possess unusually high carbon atom coordination numbers. These cluster compositions have potential as the basis for new energetic materials.

  5. Clustering high dimensional data

    DEFF Research Database (Denmark)

    Assent, Ira

    2012-01-01

    to render traditional clustering algorithms ineffective. The curse of dimensionality, among other effects, means that with increasing number of dimensions, a loss of meaningful differentiation between similar and dissimilar objects is observed. As high-dimensional objects appear almost alike, new approaches...... for clustering are required. Consequently, recent research has focused on developing techniques and clustering algorithms specifically for high-dimensional data. Still, open research issues remain. Clustering is a data mining task devoted to the automatic grouping of data based on mutual similarity. Each cluster...... that provide different cluster models and different algorithmic approaches for cluster detection. Common to all approaches is the fact that they require some underlying assessment of similarity between data objects. In this article, we provide an overview of the effects of high-dimensional spaces...

  6. 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...

  7. 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.

  8. 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 ...

  9. 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.

  10. Study of clusters using negative ion photodetachment spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Yuexing [Univ. of California, Berkeley, CA (United States)

    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-. In addition, the spectroscopy and electron detachment dynamics of several small carbon cluster anions are studied using resonant multiphoton detachment spectroscopy.

  11. 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.

  12. CLEAN: CLustering Enrichment ANalysis

    Directory of Open Access Journals (Sweden)

    Medvedovic Mario

    2009-07-01

    Full Text Available Abstract Background Integration of biological knowledge encoded in various lists of functionally related genes has become one of the most important aspects of analyzing genome-wide functional genomics data. In the context of cluster analysis, functional coherence of clusters established through such analyses have been used to identify biologically meaningful clusters, compare clustering algorithms and identify biological pathways associated with the biological process under investigation. Results We developed a computational framework for analytically and visually integrating knowledge-based functional categories with the cluster analysis of genomics data. The framework is based on the simple, conceptually appealing, and biologically interpretable gene-specific functional coherence score (CLEAN score. The score is derived by correlating the clustering structure as a whole with functional categories of interest. We directly demonstrate that integrating biological knowledge in this way improves the reproducibility of conclusions derived from cluster analysis. The CLEAN score differentiates between the levels of functional coherence for genes within the same cluster based on their membership in enriched functional categories. We show that this aspect results in higher reproducibility across independent datasets and produces more informative genes for distinguishing different sample types than the scores based on the traditional cluster-wide analysis. We also demonstrate the utility of the CLEAN framework in comparing clusterings produced by different algorithms. CLEAN was implemented as an add-on R package and can be downloaded at http://Clusteranalysis.org. The package integrates routines for calculating gene specific functional coherence scores and the open source interactive Java-based viewer Functional TreeView (FTreeView. Conclusion Our results indicate that using the gene-specific functional coherence score improves the reproducibility of the

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

    Science.gov (United States)

    Wang, Yi-Siang; Chao, Sheng D

    2011-03-10

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

  14. Structural rearrangement in gas phase niobium carbide clusters, NbnC3 and NbnC6

    Science.gov (United States)

    Miyajima, Ken; Sobhan, Mushtaq Ahmed; Hardy, Robert A.; Metha, Gregory F.; Mafuné, Fumitaka

    2015-08-01

    Niobium carbide clusters were formed in the gas phase by mixing vapors of niobium and carbon. When a carbon trimer, C3, was richly formed in the vapor, clusters with compositions NbnC3k+ (n = 2-10, k = 0-4) were abundantly observed after photoionization at 215 nm, enabling the presumption that a C3 unit could be a building block of the observed clusters. Contrary to this presumption, photoionization efficiency spectra in 215-286 nm suggest that the clusters should be assigned to atomically mixed niobium carbide. Structural rearrangement of the clusters into the atomically mixed form is consistent with the results of DFT calculations.

  15. No quenching of magnetic moment for the GenCo (n=1-13) clusters: First-principles calculations

    Science.gov (United States)

    Jing, Qun; Tian, Fu-yang; Wang, Yuan-xu

    2008-03-01

    The authors predict that for the GenCo (n=1-13) clusters the magnetic moment does not quench, which is dark contrast to the previous results with transition-metal-doped Sin clusters. It may be due to the unpaired electrons of the Co atom in the clusters. For the ground state structures of the GenCo (n⩾9) clusters, the Co atom completely falls into the center of the Ge outer frame, forming metal-encapsulated Gen cages. The doping of the Co atom enhances the stability of the host Gen clusters. The Ge10Co cluster with the bicapped tetragonal antiprism structure is more stable than others, which agrees very well with the results of the experiment of the Co /Ge binary clusters by the laser vaporization.

  16. Ab initio study of He trapping, diffusion and clustering in Y2O3

    Science.gov (United States)

    Lai, Wensheng; Ou, Yidian; Lou, Xiaofeng; Wang, Fei

    2017-02-01

    Ab initio calculations have been performed to study the formation and migration energies of helium atoms and the stability of helium-vacancy clusters in a Y2O3 crystal. The calculated formation energies show that a helium atom is preferred to occupy an yttrium vacancy site with a large volume and low electron density. The migration energy of the helium atom by an interstitial mechanism is 0.31 eV. Calculations of the binding energies of an extra helium atom to the helium-vacancy clusters vary with the number of helium atoms in the clusters with a typical value of 0.4-0.7 eV. This turns negative when the He atoms reach saturation; that indicates that vacancy clusters can attract a limited number of helium atoms to form small stable helium-vacancy clusters. Our calculations suggest that the use of Y2O3 in oxide dispersion strengthened ferritic steels may reduce He gas bubble formation as it may act as sink for trapping helium atoms.

  17. Greek Atomic Theory.

    Science.gov (United States)

    Roller, Duane H. D.

    1981-01-01

    Focusing on history of physics, which began about 600 B.C. with the Ionian Greeks and reaching full development within three centuries, suggests that the creation of the concept of the atom is understandable within the context of Greek physical theory; so is the rejection of the atomic theory by the Greek physicists. (Author/SK)

  18. 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.

  19. Atomic Scale Plasmonic Switch.

    Science.gov (United States)

    Emboras, Alexandros; Niegemann, Jens; Ma, Ping; Haffner, Christian; Pedersen, Andreas; Luisier, Mathieu; Hafner, Christian; Schimmel, Thomas; Leuthold, Juerg

    2016-01-13

    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 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 ratio of 9.2 dB and operation at room temperature up to MHz with femtojoule (fJ) power consumption for a single switch operation. This demonstration of an integrated quantum device allowing to control photons at the atomic level opens intriguing perspectives for a fully integrated and highly scalable chip platform, a platform where optics, electronics, and memory may be controlled at the single-atom level.

  20. 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…

  1. Potential of ZrO clusters as replacement Pd catalyst

    Energy Technology Data Exchange (ETDEWEB)

    Behera, Swayamprabha; King, Nicholas; Jena, Puru, E-mail: pjena@vcu.edu [Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284 (United States); Samanta, Devleena [Department of Chemistry, Virginia Commonwealth University, Richmond, Virginia 23284, USA and Department of Chemistry, Stanford University, Stanford, California 94305 (United States)

    2014-07-21

    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 Pd{sub n} and (ZrO){sub n} clusters (n = 1-5). We further studied the reaction of these clusters in neutral and charged forms with H{sub 2}, O{sub 2}, 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.

  2. 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

  3. Maximally Atomic Languages

    Directory of Open Access Journals (Sweden)

    Janusz Brzozowski

    2014-05-01

    Full Text Available The atoms of a regular language are non-empty intersections of complemented and uncomplemented quotients of the language. Tight upper bounds on the number of atoms of a language and on the quotient complexities of atoms are known. We introduce a new class of regular languages, called the maximally atomic languages, consisting of all languages meeting these bounds. We prove the following result: If L is a regular language of quotient complexity n and G is the subgroup of permutations in the transition semigroup T of the minimal DFA of L, then L is maximally atomic if and only if G is transitive on k-subsets of 1,...,n for 0 <= k <= n and T contains a transformation of rank n-1.

  4. Coaxial airblast atomizers

    Science.gov (United States)

    Hardalupas, Y.; Whitelaw, J. H.

    1993-01-01

    An experimental investigation was performed to quantify the characteristics of the sprays of coaxial injectors with particular emphasis on those aspects relevant to the performance of rocket engines. Measurements for coaxial air blast atomizers were obtained using air to represent the gaseous stream and water to represent the liquid stream. A wide range of flow conditions were examined for sprays with and without swirl for gaseous streams. The parameters varied include Weber number, gas flow rate, liquid flow rate, swirl, and nozzle geometry. Measurements were made with a phase Doppler velocimeter. Major conclusions of the study focused upon droplet size as a function of Weber number, effect of gas flow rate on atomization and spray spread, effect of nozzle geometry on atomization and spread, effect of swirl on atomization, spread, jet recirculation and breakup, and secondary atomization.

  5. 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...

  6. Observing atomic collapse resonances in artificial nuclei on graphene.

    Science.gov (United States)

    Wang, Yang; Wong, Dillon; Shytov, Andrey V; Brar, Victor W; Choi, Sangkook; Wu, Qiong; Tsai, Hsin-Zon; Regan, William; Zettl, Alex; Kawakami, Roland K; Louie, Steven G; Levitov, Leonid S; Crommie, Michael F

    2013-05-10

    Relativistic quantum mechanics predicts that when the charge of a superheavy atomic nucleus surpasses a certain threshold, the resulting strong Coulomb field causes an unusual atomic collapse state; this state exhibits an electron wave function component that falls toward the nucleus, as well as a positron component that escapes to infinity. In graphene, where charge carriers behave as massless relativistic particles, it has been predicted that highly charged impurities should exhibit resonances corresponding to these atomic collapse states. We have observed the formation of such resonances around artificial nuclei (clusters of charged calcium dimers) fabricated on gated graphene devices via atomic manipulation with a scanning tunneling microscope. The energy and spatial dependence of the atomic collapse state measured with scanning tunneling microscopy revealed unexpected behavior when occupied by electrons.

  7. Intrinsic electric dipole moments of paramagnetic atoms: rubidium and cesium.

    Science.gov (United States)

    Nataraj, H S; Sahoo, B K; Das, B P; Mukherjee, D

    2008-07-18

    The electric dipole moment (EDM) of paramagnetic atoms is sensitive to the intrinsic EDM contribution from that of its constituent electrons and a scalar-pseudoscalar (S-PS) electron-nucleus interaction. The electron EDM and the S-PS contributions to the EDMs of these atoms scale as approximately Z;{3}. Thus, the heavy paramagnetic atoms will exhibit large EDM enhancement factors. However, the sizes of the couplings are so small that they are of interest of high precision atomic experiments. In this work we have computed the EDM enhancement factors of the ground states of Rb and Cs due to both the electron EDM and the S-PS EDM using the relativistic coupled-cluster theory. The importance of determining precise ab initio enhancement factors and experimental results of atomic EDMs in deducing a reliable limit on the electron EDM is emphasized.

  8. 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

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

    Science.gov (United States)

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

    2007-12-21

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

  10. 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.

  11. Structures and Stabilities of Nin(n=31-35)Clusters

    Institute of Scientific and Technical Information of China (English)

    SONG Wei; L(U) Wen-cai; ZANG Qing-jun; LI Qiu-xia

    2012-01-01

    The lowest-energy structures and properties of neutral nickel clusters Nin(n=31-35)were studied by a combination method of genetic algorithm(GA)searching with a tight-binding potential and the density functional theory(DFT)calculations.Structural candidates obtained from our GA search were further optimized with first-principles calculations.Four typical isomers of lower-energy neutral Nin(n=31-35)clusters were shown,as well as their binding energies per atom(Eb),second differences in energy and magnetic moment.The medium-sized nickel clusters in a size range from 31 atoms to 35 atoms were found to favor the distorted double-icosahedron-like structures.The fragments composed of the central atoms appear as some small stable clusters.

  12. Role of Ga-doping in iron-gallium alloy clusters

    Institute of Scientific and Technical Information of China (English)

    Tang Pei-Zhe; Liu Hai-Tao; Zhu Jie; Wang Shan-Ying; Duan Wen-Hui

    2012-01-01

    The structural and magnetic properties of Fen-mGam (n =3 ~ 6,m =0 ~ 2; n =13,m =0 ~ 3) alloy clusters have been studied using density functional theory.The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-atom clusters prefer surface sites.The Ga-doping generally could reduce the energetic stability but enhance the electronic stability of Fe clusters,along with a decrease of the local magnetic moments of Fe atoms around Ga dopants.These findings provide a microscopic insight into Fe-Ga alloys which are well-known magnetostriction materials.

  13. 78 FR 58571 - Maine Yankee Atomic Power Company, Connecticut Yankee Atomic Power Company, and The Yankee Atomic...

    Science.gov (United States)

    2013-09-24

    ... Atomic Power Company, Connecticut Yankee Atomic Power Company, and The Yankee Atomic Electric Company... Power Company (Maine Yankee), Connecticut Yankee Atomic Power Company (Connecticut Yankee), and the Yankee Atomic Electric Company (Yankee Atomic) (together, ``licensees'' or ``the Yankee Companies'')...

  14. 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.

  15. 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.

  16. Magnetism of Fe clusters and islands on Pt surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Repetto, D.; Honolka, J.; Enders, A.; Kern, K. [MPI fuer Festkoerperforschung, Stuttgart (Germany); Rusponi, S.; Brune, H. [Institut de Physique des Nanostructures, EPFL, Lausanne (Switzerland)

    2006-01-01

    Clusters and islands of Fe atoms have been prepared by noble gas buffer layer assisted growth as well as by standard molecular beam epitaxy on Pt substrates. Xe buffer layers have been utilized to promote the formation of compact, relaxed Fe clusters with narrow size distribution. Without the Xe buffer, strained Fe islands with a characteristic misfit dislocation network are formed. Magnetization loops obtained by magneto-optical Kerr effect measurements reveal that in-plane easy magnetization axis is only found for the relaxed clusters, pointing out the important role of epitaxial lattice deformations for the magnetic anisotropy. (orig.)

  17. 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.

  18. Polishing superhard material surfaces with gas-cluster ion beams

    Science.gov (United States)

    Ieshkin, A. E.; Kushkina, K. D.; Kireev, D. S.; Ermakov, Yu. A.; Chernysh, V. S.

    2017-01-01

    We have studied the influence of bombardment with accelerated gas-cluster ions on the surface topography of silicon carbide and diamond. Atomic-force microscopy shows that exposure to 10-keV gas-cluster ions at a total dose above 1016 cm-2 leads to smoothing of the surface relief. The ion-etching rate and efficiency of the surface relief smoothing as dependent on the thickness of removed layer have been estimated. Raman-spectroscopy data show that surface irradiation with gas-cluster ions does not introduce defects into the crystalline structure of irradiated material.

  19. Theoretical study of adsorption of tabun on calcium oxide clusters

    Science.gov (United States)

    Michalkova, A.; Paukku, Y.; Majumdar, D.; Leszczynski, J.

    2007-04-01

    Interactions of tabun (GA) with non-hydroxylated and hydroxylated CaO clusters have been studied using density functional (DFT) and Møller-Plesset second order perturbation (MP2) levels of theory. The nature of interactions has been further investigated from the topology of charge distribution (using Atoms in Molecules formalism) and molecular electrostatic potential (MEP) surfaces. These adsorption studies indicate that GA adsorbs strongly on the non-hydroxylated CaO cluster through its P dbnd O bond, while interactions of GA on the hydroxylated cluster are weak. These model studies could thus be useful to characterize inorganic oxides for efficient detection and disposal of GA.

  20. Ab Initio Calculations for the Polarizabilities of Small Sulfur Clusters

    Institute of Scientific and Technical Information of China (English)

    BAI Yu-Lin; CHEN Xiang-Rong; CHENG Xiao-Hong; YANG Xiang-Dong

    2005-01-01

    @@ Polarizabilities of small Sn (n = 2-8) clusters are calculated by using the higher-order finite-difference pseudopotential density functional method in real space. We find that the polarizabilities of the clusters are considered to be higher than the value estimated from the "hard sphere" model using the bulk static dielectric constant.The computed polarizabilities per atom tend to decrease with the increasing cluster size. The polarizabilities are closely related to the HOMO-LUMO gaps and the geometrical configurations.

  1. Linear atomic quantum coupler

    CERN Document Server

    El-Orany, Faisal A A

    2009-01-01

    In this paper, we develop the notion of the linear atomic quantum coupler. This device consists of two modes propagating into two waveguides, each of them includes a localized and/or a trapped atom. These waveguides are placed close enough to allow exchanging energy between them via evanescent waves. Each mode interacts with the atom in the same waveguide in the standard way, i.e. as the Jaynes-Cummings model (JCM), and with the atom-mode in the second waveguide via evanescent wave. We present the Hamiltonian for the system and deduce the exact form for the wavefunction. We investigate the atomic inversions and the second-order correlation function. In contrast to the conventional linear coupler, the atomic quantum coupler is able to generate nonclassical effects. The atomic inversions can exhibit long revival-collapse phenomenon as well as subsidiary revivals based on the competition among the switching mechanisms in the system. Finally, under certain conditions, the system can yield the results of the two-m...

  2. 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.

  3. 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....

  4. Disentangling Porterian Clusters

    DEFF Research Database (Denmark)

    Jagtfelt, Tue

    This dissertation investigates the contemporary phenomenon of industrial clusters based on the work of Michael E. Porter, the central progenitor and promoter of the cluster notion. The dissertation pursues two central questions: 1) What is a cluster? and 2) How could Porter’s seemingly fuzzy...... to his membership on the Commission on Industrial Competitiveness, and that the cluster notion found in his influential book, Nations, represents a significant shift in his conception of cluster compared with his early conceptions. This shift, it is argued, is a deliberate attempt by Porter to create......, contested theory become so widely disseminated and applied as a normative and prescriptive strategy for economic development? The dissertation traces the introduction of the cluster notion into the EU’s Lisbon Strategy and demonstrates how its inclusion originates from Porter’s colleagues: Professor Örjan...

  5. Online Correlation Clustering

    CERN Document Server

    Mathieu, Claire; Schudy, Warren

    2010-01-01

    We study the online clustering problem where data items arrive in an online fashion. The algorithm maintains a clustering of data items into similarity classes. Upon arrival of v, the relation between v and previously arrived items is revealed, so that for each u we are told whether v is similar to u. The algorithm can create a new cluster for v and merge existing clusters. When the objective is to minimize disagreements between the clustering and the input, we prove that a natural greedy algorithm is O(n)-competitive, and this is optimal. When the objective is to maximize agreements between the clustering and the input, we prove that the greedy algorithm is .5-competitive; that no online algorithm can be better than .834-competitive; we prove that it is possible to get better than 1/2, by exhibiting a randomized algorithm with competitive ratio .5+c for a small positive fixed constant c.

  6. 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.

  7. 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.

  8. 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...

  9. Cluster Management Institutionalization

    DEFF Research Database (Denmark)

    Normann, Leo; Agger Nielsen, Jeppe

    2015-01-01

    This article explores a new management form – cluster management – in Danish public sector day care. Although cluster management has been widely adopted in Danish day care at the municipality level, it has attracted only sparse research attention. We use theoretical insights from Scandinavian...... institutionalism together with a longitudinal case-based inquiry into how cluster management has entered and penetrated the management practices of day care in Denmark. We demonstrate how cluster management became widely adopted in the day care field not only because of its intrinsic properties but also because...... of how it was legitimized as a “ready-to-use” management model. Further, our account reveals how cluster management translated into considerably different local variants as it travelled into specific organizations. However, these processes have not occurred sequentially with cluster management first...

  10. Atomic Structure Theory Lectures on Atomic Physics

    CERN Document Server

    Johnson, Walter R

    2007-01-01

    Atomic Structure Theory is a textbook for students with a background in quantum mechanics. The text is designed to give hands-on experience with atomic structure calculations. Material covered includes angular momentum methods, the central field Schrödinger and Dirac equations, Hartree-Fock and Dirac-Hartree-Fock equations, multiplet structure, hyperfine structure, the isotope shift, dipole and multipole transitions, basic many-body perturbation theory, configuration interaction, and correlation corrections to matrix elements. Numerical methods for solving the Schrödinger and Dirac eigenvalue problems and the (Dirac)-Hartree-Fock equations are given as well. B-spline basis sets are used to carry out sums arising in higher-order many-body calculations. Illustrative problems are provided, together with solutions. FORTRAN programs implementing the numerical methods in the text are included.

  11. 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.

  12. 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.

  13. Clustering of Absorbers

    CERN Document Server

    Cristiani, S; D'Odorico, V; Fontana, A; Giallongo, E; Moscardini, L; Savaglio, S

    1997-01-01

    The observed clustering of Lyman-$\\alpha$ lines is reviewed and compared with the clustering of CIV systems. We argue that a continuity of properties exists between Lyman-$\\alpha$ and metal systems and show that the small-scale clustering of the absorbers is consistent with a scenario of gravitationally induced correlations. At large scales statistically significant over and under-densities (including voids) are found on scales of tens of Mpc.

  14. First-principle study of silicon cluster doped with rhodium: Rh{sub 2}Si{sub n} (n = 1–11) clusters

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shuai; Luo, Chang Geng; Li, Hua Yang [Department of Physics, Nanyang Normal University, Nanyang 473061 (China); Lu, Cheng, E-mail: lucheng@calypso.cn [Department of Physics, Nanyang Normal University, Nanyang 473061 (China); State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Li, Gen Quan; Lu, Zhi Wen [Department of Physics, Nanyang Normal University, Nanyang 473061 (China)

    2015-06-15

    The geometries, stabilities and electronic properties of rhodium-doped silicon clusters Rh{sub 2}Si{sub n} (n = 1–11) have been systematically studied by using density functional calculations at the B3LYP/GENECP level. The optimized results show that the lowest-energy isomers of Rh{sub 2}Si{sub n} clusters favor three-dimensional structures for n = 2–11. Based on the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO energy gap, the stabilities of Rh{sub 2}Si{sub n} (n = 1–11) clusters have been analyzed. The calculated results suggest that the Rh{sub 2}Si{sub 6} cluster has the strongest relative stability and the doping with rhodium atoms can reduce the chemical stabilities of Si{sub n} clusters. The natural population and natural electron configuration analysis indicate that there is charge transfer from the Si atoms and 5s orbital of the Rh atoms to the 4d and 5p orbitals of Rh atoms. The analysis of electron localization function reveal that the Si–Si bonds are mainly covalent bonds and the Si–Rh bonds are almost ionic bonds. Moreover, the vertical ionization potential, vertical electron affinity, chemical hardness, chemical potential, vibrational spectrum and polarizability are also discussed. - Highlights: • The geometric structures of Rh{sub 2}Si{sub n} (n = 1–11) clusters are determined. • The stabilities and electronic properties of Rh{sub 2}Si{sub n} clusters are discussed. • The Rh{sub 2}Si{sub 6} cluster has the higher stability than other clusters. • The doped rhodium atoms can reduce the chemical stabilities of Si{sub n} clusters.

  15. Atomic scale imaging of hydroxyapatite and brushite in air by force microscopy

    Science.gov (United States)

    Siperko, Lorraine M.; Landis, William J.

    1992-11-01

    A method for obtaining atomic scale images of powder samples by force microscopy has been used to determine surface structures of hydroxyapatite and brushite. From isolated hydroxyapatite crystal clusters, two crystal planes have been identified. The and spacings obtained agree well with published crystallographic values. Groups of brushite platelets yielded atomic spacings which are presumed to be those of the crystal plane.

  16. Atomic and molecular supernovae

    Energy Technology Data Exchange (ETDEWEB)

    Liu, W.

    1997-12-01

    Atomic and molecular physics of supernovae is discussed with an emphasis on the importance of detailed treatments of the critical atomic and molecular processes with the best available atomic and molecular data. The observations of molecules in SN 1987A are interpreted through a combination of spectral and chemical modelings, leading to strong constraints on the mixing and nucleosynthesis of the supernova. The non-equilibrium chemistry is used to argue that carbon dust can form in the oxygen-rich clumps where the efficient molecular cooling makes the nucleation of dust grains possible. For Type Ia supernovae, the analyses of their nebular spectra lead to strong constraints on the supernova explosion models.

  17. Atomic entanglement and decoherence

    Science.gov (United States)

    Genes, Claudiu

    The generation of entanglement in atomic systems plays a central topic in the fields of quantum information storage and processing. Moreover, a special category of entangled states of multi-atom ensembles, spin squeezed states, have been proven to lead to considerable improvement in the sensitivity of precision measurements compared to systems involving uncorrelated atoms. A treatment of entanglement in open systems is, however, incomplete without a precise description of the process of decoherence which necessarily accompanies it. The theory of entanglement and decoherence are the two main topics of this thesis. Methods are described for the generation of strong correlations in large atomic ensembles using either cavity quantum electrodynamics or measurement outcome conditioned quantum dynamics. Moreover, the description of loss of entanglement resulting from the coupling to a noise reservoir (electromagnetic vacuum) is explored. A spin squeezing parameter is used throughout this thesis as both a measure of entanglement strength and as an indication of the sensitivity improvement above the so-called standard quantum limit (sensitivity obtained with uncorrelated particles) in metrology. The first scheme considered consists of a single mode cavity field interacting with a collection of atoms for which spin squeezing is produced in both resonant and off-resonant regimes. In the resonant case, transfer of squeezing from a field state to the atoms is analyzed, while in the off-resonant regime squeezing is produced via an effective nonlinear interaction (one-axis twisting Hamiltonian). A second, more experimentally realistic case, is one involving the interaction of free space atoms with laser pulses; a projective measurement of a source field originating from atomic fluctuations provides a means of preparing atomic collective states such as spin squeezed and Schrodinger cat states. A new "unravelling" is proposed, that employs the detection of photon number in a single

  18. Atom probe tomography today

    Directory of Open Access Journals (Sweden)

    Alfred Cerezo

    2007-12-01

    Full Text Available This review aims to describe and illustrate the advances in the application of atom probe tomography that have been made possible by recent developments, particularly in specimen preparation techniques (using dual-beam focused-ion beam instruments but also of the more routine use of laser pulsing. The combination of these two developments now permits atomic-scale investigation of site-specific regions within engineering alloys (e.g. at grain boundaries and in the vicinity of cracks and also the atomic-level characterization of interfaces in multilayers, oxide films, and semiconductor materials and devices.

  19. Physics of the atom

    CERN Document Server

    Wehr, Russell M; Adair, Thomas W

    1984-01-01

    The fourth edition of Physics of the Atom is designed to meet the modern need for a better understanding of the atomic age. It is an introduction suitable for students with a background in university physics and mathematical competence at the level of calculus. This book is designed to be an extension of the introductory university physics course into the realm of atomic physics. It should give students a proficiency in this field comparable to their proficiency in mechanics, heat, sound, light, and electricity.

  20. Atom trap trace analysis

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Z.-T.; Bailey, K.; Chen, C.-Y.; Du, X.; Li, Y.-M.; O' Connor, T. P.; Young, L.

    2000-05-25

    A new method of ultrasensitive trace-isotope analysis has been developed based upon the technique of laser manipulation of neutral atoms. It has been used to count individual {sup 85}Kr and {sup 81}Kr atoms present in a natural krypton sample with isotopic abundances in the range of 10{sup {minus}11} and 10{sup {minus}13}, respectively. The atom counts are free of contamination from other isotopes, elements,or molecules. The method is applicable to other trace-isotopes that can be efficiently captured with a magneto-optical trap, and has a broad range of potential applications.

  1. Single-atom nanoelectronics

    CERN Document Server

    Prati, Enrico

    2013-01-01

    Single-Atom Nanoelectronics covers the fabrication of single-atom devices and related technology, as well as the relevant electronic equipment and the intriguing new phenomena related to single-atom and single-electron effects in quantum devices. It also covers the alternative approaches related to both silicon- and carbon-based technologies, also from the point of view of large-scale industrial production. The publication provides a comprehensive picture of the state of the art at the cutting edge and constitutes a milestone in the emerging field of beyond-CMOS technology. Although there are

  2. EINSTEIN, SCHROEDINGER, AND ATOM

    Directory of Open Access Journals (Sweden)

    Trunev A. P.

    2014-03-01

    Full Text Available In this paper, we consider gravitation theory in multidimensional space. The model of the metric satisfying the basic requirements of quantum theory is proposed. It is shown that gravitational waves are described by the Liouville equation and the Schrodinger equation as well. The solutions of the Einstein equations describing the stationary states of arbitrary quantum and classical systems with central symmetry have been obtained. Einstein’s atom model has been developed, and proved that atoms and atomic nuclei can be represented as standing gravitational waves

  3. Rydberg atoms in astrophysics

    CERN Document Server

    Gnedin, Yu N; Ignjatovic, Lj M; Sakan, N M; Sreckovic, V A; Zakharov, M Yu; Bezuglov, N N; Klycharev, A N; 10.1016/j.newar.2009.07.003

    2012-01-01

    Elementary processes in astrophysical phenomena traditionally attract researchers attention. At first this can be attributed to a group of hemi-ionization processes in Rydberg atom collisions with ground state parent atoms. This processes might be studied as a prototype of the elementary process of the radiation energy transformation into electrical one. The studies of nonlinear mechanics have shown that so called regime of dynamic chaos should be considered as typical, rather than exceptional situation in Rydberg atoms collision. From comparison of theory with experimental results it follows that a such kind of stochastic dynamic processes, occurred during the single collision, may be observed.

  4. Inside the Hydrogen Atom

    CERN Document Server

    Nowakowski, M; Fierro, D Bedoya; Manjarres, A D Bermudez

    2016-01-01

    We apply the non-linear Euler-Heisenberg theory to calculate the electric field inside the hydrogen atom. We will demonstrate that the electric field calculated in the Euler-Heisenberg theory can be much smaller than the corresponding field emerging from the Maxwellian theory. In the hydrogen atom this happens only at very small distances. This effect reduces the large electric field inside the hydrogen atom calculated from the electromagnetic form-factors via the Maxwell equations. The energy content of the field is below the pair production threshold.

  5. 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.

  6. 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.

  7. Star Clusters within FIRE

    Science.gov (United States)

    Perez, Adrianna; Moreno, Jorge; Naiman, Jill; Ramirez-Ruiz, Enrico; Hopkins, Philip F.

    2017-01-01

    In this work, we analyze the environments surrounding star clusters of simulated merging galaxies. Our framework employs Feedback In Realistic Environments (FIRE) model (Hopkins et al., 2014). The FIRE project is a high resolution cosmological simulation that resolves star forming regions and incorporates stellar feedback in a physically realistic way. The project focuses on analyzing the properties of the star clusters formed in merging galaxies. The locations of these star clusters are identified with astrodendro.py, a publicly available dendrogram algorithm. Once star cluster properties are extracted, they will be used to create a sub-grid (smaller than the resolution scale of FIRE) of gas confinement in these clusters. Then, we can examine how the star clusters interact with these available gas reservoirs (either by accreting this mass or blowing it out via feedback), which will determine many properties of the cluster (star formation history, compact object accretion, etc). These simulations will further our understanding of star formation within stellar clusters during galaxy evolution. In the future, we aim to enhance sub-grid prescriptions for feedback specific to processes within star clusters; such as, interaction with stellar winds and gas accretion onto black holes and neutron stars.

  8. The Youngest Globular Clusters

    CERN Document Server

    Beck, Sara

    2014-01-01

    It is likely that all stars are born in clusters, but most clusters are not bound and disperse. None of the many protoclusters in our Galaxy are likely to develop into long-lived bound clusters. The Super Star Clusters (SSCs) seen in starburst galaxies are more massive and compact and have better chances of survival. The birth and early development of SSCs takes place deep in molecular clouds, and during this crucial stage the embedded clusters are invisible to optical or UV observations but are studied via the radio-infared supernebulae (RISN) they excite. We review observations of embedded clusters and identify RISN within 10 Mpc whose exciting clusters have a million solar masses or more in volumes of a few cubic parsecs and which are likely to not only survive as bound clusters, but to evolve into objects as massive and compact as Galactic globulars. These clusters are distinguished by very high star formation efficiency eta, at least a factor of 10 higher than the few percent seen in the Galaxy, probably...

  9. 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.

  10. 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.

  11. 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...

  12. 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.

  13. 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.

  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. Atom chip gravimeter

    Science.gov (United States)

    Schubert, Christian; Abend, Sven; Gebbe, Martina; Gersemann, Matthias; Ahlers, Holger; Müntinga, Hauke; Matthias, Jonas; Sahelgozin, Maral; Herr, Waldemar; Lämmerzahl, Claus; Ertmer, Wolfgang; Rasel, Ernst

    2016-04-01

    Atom interferometry has developed into a tool for measuring rotations [1], accelerations [2], and testing fundamental physics [3]. Gravimeters based on laser cooled atoms demonstrated residual uncertainties of few microgal [2,4] and were simplified for field applications [5]. Atomic gravimeters rely on the interference of matter waves which are coherently manipulated by laser light fields. The latter can be interpreted as rulers to which the position of the atoms is compared. At three points in time separated by a free evolution, the light fields are pulsed onto the atoms. First, a coherent superposition of two momentum states is produced, then the momentum is inverted, and finally the two trajectories are recombined. Depending on the acceleration the atoms experienced, the number of atoms detected in the output ports will change. Consequently, the acceleration can be determined from the output signal. The laser cooled atoms with microkelvin temperatures used in state-of-the-art gravimeters impose limits on the accuracy [4]. Therefore, ultra-cold atoms generated by Bose-Einstein condensation and delta-kick collimation [6,7] are expected to be the key for further improvements. These sources suffered from a low flux implying an incompatible noise floor, but a competitive performance was demonstrated recently with atom chips [8]. In the compact and robust setup constructed for operation in the drop tower [6] we demonstrated all steps necessary for an atom chip gravimeter with Bose-Einstein condensates in a ground based operation. We will discuss the principle of operation, the current performance, and the perspectives to supersede the state of the art. The authors thank the QUANTUS cooperation for contributions to the drop tower project in the earlier stages. This work is supported by the German Space Agency (DLR) with funds provided by the Federal Ministry for Economic Affairs and Energy (BMWi) due to an enactment of the German Bundestag under grant numbers DLR 50WM

  16. Advances in atomic spectroscopy

    CERN Document Server

    Sneddon, J

    1998-01-01

    This volume continues the series'' cutting-edge reviews on developments in this field. Since its invention in the 1920s, electrostatic precipitation has been extensively used in industrial hygiene to remove dust and particulate matter from gases before entering the atmosphere. This combination of electrostatic precipitation is reported upon in the first chapter. Following this, chapter two reviews recent advances in the area of chemical modification in electrothermal atomization. Chapter three consists of a review which deal with advances and uses of electrothermal atomization atomic absorption spectrometry. Flow injection atomic spectroscopy has developed rapidly in recent years and after a general introduction, various aspects of this technique are looked at in chapter four. Finally, in chapter five the use of various spectrometric techniques for the determination of mercury are described.

  17. Atomic & Molecular Interactions

    Energy Technology Data Exchange (ETDEWEB)

    None

    2002-07-12

    The Gordon Research Conference (GRC) on Atomic & Molecular Interactions was held at Roger Williams University, Bristol, RI. Emphasis was placed on current unpublished research and discussion of the future target areas in this field.

  18. Topics in atomic physics

    CERN Document Server

    Burkhardt, Charles E

    2006-01-01

    The study of atomic physics propelled us into the quantum age in the early twentieth century and carried us into the twenty-first century with a wealth of new and, in some cases, unexplained phenomena. Topics in Atomic Physics provides a foundation for students to begin research in modern atomic physics. It can also serve as a reference because it contains material that is not easily located in other sources. A distinguishing feature is the thorough exposition of the quantum mechanical hydrogen atom using both the traditional formulation and an alternative treatment not usually found in textbooks. The alternative treatment exploits the preeminent nature of the pure Coulomb potential and places the Lenz vector operator on an equal footing with other operators corresponding to classically conserved quantities. A number of difficult to find proofs and derivations are included as is development of operator formalism that permits facile solution of the Stark effect in hydrogen. Discussion of the classical hydrogen...

  19. Atomical Grothendieck categories

    Directory of Open Access Journals (Sweden)

    C. Năstăsescu

    2003-01-01

    Full Text Available Motivated by the study of Gabriel dimension of a Grothendieck category, we introduce the concept of atomical Grothendieck category, which has only two localizing subcategories, and we give a classification of this type of Grothendieck categories.

  20. Atomic Interferometry Project

    Data.gov (United States)

    National Aeronautics and Space Administration — Vertical cavity surface emitting lasers (VCSELs) is a new technology which can be used for developing high performance laser components for atom-based sensors...

  1. Atomic Aggregation Processes in the Early Stages of Pt/Pt(111) Growth

    Institute of Scientific and Technical Information of China (English)

    ZHUANG Guo-Ce; ZHU Xiao-Bin; WANG Wei

    2000-01-01

    The atomic aggregation processes in the early stages of Pt/Pt(111) growth are studied by using kinetic Monte Carlo simulations. Our results show that the average neighbor coordination number of the atoms in a cluster is a function of temperature, agreeing well with the experiment observations of scanning tunneling microscopy. The influence of diffusion barriers of various atomic processes on the morphology of islands is also studied. Different morphologies of the islands (dendritic, fractal, or compact islands) are found.

  2. Optical atomic magnetometer

    Science.gov (United States)

    Budker, Dmitry; Higbie, James; Corsini, Eric P

    2013-11-19

    An optical atomic magnetometers is provided operating on the principles of nonlinear magneto-optical rotation. An atomic vapor is optically pumped using linearly polarized modulated light. The vapor is then probed using a non-modulated linearly polarized light beam. The resulting modulation in polarization angle of the probe light is detected and used in a feedback loop to induce self-oscillation at the resonant frequency.

  3. Cavity enhanced atomic magnetometry

    OpenAIRE

    Herbert Crepaz; Li Yuan Ley; Rainer Dumke

    2015-01-01

    Atom sensing based on Faraday rotation is an indispensable method for precision measurements, universally suitable for both hot and cold atomic systems. Here we demonstrate an all-optical magnetometer where the optical cell for Faraday rotation spectroscopy is augmented with a low finesse cavity. Unlike in previous experiments, where specifically designed multipass cells had been employed, our scheme allows to use conventional, spherical vapour cells. Spherical shaped cells have the advantage...

  4. Hirshfeld atom refinement.

    Science.gov (United States)

    Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

    2014-09-01

    Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

  5. Atoms, molecules & elements

    CERN Document Server

    Graybill, George

    2007-01-01

    Young scientists will be thrilled to explore the invisible world of atoms, molecules and elements. Our resource provides ready-to-use information and activities for remedial students using simplified language and vocabulary. Students will label each part of the atom, learn what compounds are, and explore the patterns in the periodic table of elements to find calcium (Ca), chlorine (Cl), and helium (He) through hands-on activities.

  6. Properties of He clustering in α-Fe grain boundaries

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lei, E-mail: zhang_lei@iapcm.ac.cn [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Department of Physics, Beihang University, Beijing 100191 (China); Fu, Chu-Chun, E-mail: chuchun.fu@cea.fr [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Hayward, Erin [CEA, DEN, Service de Recherches de Métallurgie Physique, F-91191 Gif-sur-Yvette (France); Lu, Guang-Hong [Department of Physics, Beihang University, Beijing 100191 (China)

    2015-04-15

    Classical molecular dynamics and density functional theory calculations are performed to study the impact of two distinct Fe grain boundaries (GBs) on the clustering properties of helium (He) and the possible He effect on GB decohesion. Several He concentrations are considered. Common properties of He clustering are found for the both GBs, which are visibly different from the bcc bulk. In particular, He clusters in the GBs are always elongated in the directions parallel to the interface and contracted in the direction normal to the GB plane, while they are isotropic in the bcc bulk. When the He number in the clusters is sufficiently large, the strong local pressure promotes the occurrence of loop punching, which is easier to trigger in the GBs than in the bulk, resulting in a lower He-to-vacancy ratio in the GB clusters. The emitted self-interstitial atoms (SIAs) can more easily dissociate from the clusters in the GBs than in the bulk, leading to relatively lower local pressures around the clusters in the GBs, and facilitating the clusters growth. He is found to decrease GB cohesion, and the embrittling effect of He increases with its concentration. But interestingly, this effect decreases with He clustering. The present findings are fully compatible with existing experimental evidence, for instance, for a stronger GB embrittlement due to He at rather low temperatures than at higher temperatures.

  7. The influence of nanoscale morphology on the resistivity of cluster-assembled nanostructured metallic thin films

    Energy Technology Data Exchange (ETDEWEB)

    Barborini, E; Bertolini, G; Repetto, P; Leccardi, M; Vinati, S [Tethis srl, via Franco Russoli 3, 20143 Milano (Italy); Corbelli, G; Milani, P, E-mail: emanuele.barborini@tethis-lab.co, E-mail: pmilani@mi.infn.i [CIMAINA and Dipartimento di Fisica, Universita di Milano, via Celoria 16, 20133 Milano (Italy)

    2010-07-15

    We have studied in situ the evolution of the electrical resistivity of Fe, Pd, Nb, W and Mo cluster-assembled films during their growth by supersonic cluster beam deposition. We observed resistivity of cluster-assembled films several orders of magnitude larger than the bulk, as well as an increase in resistivity by increasing the film thickness in contrast to what was observed for atom-assembled metallic films. This suggests that the nanoscale morphological features typical of ballistic films growth, such as the minimal cluster-cluster interconnection and the evolution of surface roughness with thickness, are responsible for the observed behaviour.

  8. Phase-matched relativistic second harmonic generation in clusters with density ripple

    Science.gov (United States)

    Vij, Shivani; Aggarwal, Munish; Kant, Niti

    2017-01-01

    An intense short-pulse laser obliquely incident on a clustered gas quickly converts the atomic clusters into hot plasma balls. The laser beam produces a second harmonic due to nonlinear response of cluster and plasma electrons. For enhancement of efficiency of second harmonic generation, there should be appropriate phase-matching between the incident laser beam and the generated harmonic. To achieve the required phase-matching, the ripple in cluster density and plasma electron density outside the cluster is introduced. The efficiency of second harmonic generation is sensitive to the angle between ripple wave vector k→o and the direction of the incident laser beam.

  9. A free energy study of carbon clusters on Ir(111): Precursors to graphene growth

    Science.gov (United States)

    Tetlow, H.; Ford, I. J.; Kantorovich, L.

    2017-01-01

    It is widely accepted that the nucleation of graphene on transition metals is related to the formation of carbon clusters of various sizes and shapes on the surface. Assuming a low concentration of carbon atoms on a crystal surface, we derive a thermodynamic expression for the grand potential of the cluster of N carbon atoms, relative to a single carbon atom on the surface (the cluster work of formation). This is derived taking into account both the energetic and entropic contributions, including structural and rotational components, and is explicitly dependent on the temperature. Then, using ab initio density functional theory, we calculate the work of formation of carbon clusters CN on the Ir(111) surface as a function of temperature considering clusters with up to N = 16 C atoms. We consider five types of clusters (chains, rings, arches, top-hollow, and domes), and find, in agreement with previous zero temperature studies, that at elevated temperatures the structure most favoured depends on N, with chains and arches being the most likely at N 10 . Our calculations reveal the work of formation to have a much more complex character as a function of the cluster size than one would expect from classical nucleation theory: for typical conditions, the work of formation displays not one but two nucleation barriers, at around N = 4-5 and N = 9-11. This suggests, in agreement with existing LEEM data, that five atom carbon clusters, along with C monomers, must play a pivotal role in the nucleation and growth of graphene sheets, whereby the formation of large clusters is achieved from the coalescence of smaller clusters (Smoluchowski ripening). Although the main emphasis of our study is on thermodynamic aspects of nucleation, the pivotal role of kinetics of transitions between different cluster types during the nucleation process is also discussed for a few cases as illustrative examples.

  10. Dispersion coefficients for the interaction of inert gas atoms with alkali and alkaline earth ions and alkali atoms with their singly ionized ions

    CERN Document Server

    Singh, Sukhjit; Sahoo, B K; Arora, Bindiya

    2016-01-01

    We report the dispersion coefficients for the interacting inert gas atoms with the alkali ions, alkaline earth ions and alkali atoms with their singly charged ions. We use our relativistic coupled-cluster method to determine dynamic dipole and quadrupole polarizabilities of the alkali atoms and singly ionized alkaline earth atoms, whereas a relativistic random phase approximation approach has been adopted to evaluate these quantities for the closed-shell configured inert gas atoms and the singly and doubly ionized alkali and alkaline earth atoms, respectively. Accuracies of these results are adjudged from the comparison of their static polarizability values with their respective experimental results. These polarizabilities are further compared with the other theoretical results. Reason for the improvement in the accuracies of our estimated dispersion coefficients than the data listed in [At. Data and Nucl. Data Tables 101, 58 (2015)] are discussed. Results for some of the atom-ion interacting systems were not...

  11. Efimov Physics in small bosonic clusters

    CERN Document Server

    Gattobigio, M; Viviani, M

    2012-01-01

    We study small clusters of bosons, $A=2,3,4,5,6$, characterized by a resonant interaction. Firstly, we use a soft-gaussian interaction that reproduces the values of the dimer binding energy and the atom-atom scattering length obtained with LM2M2 potential, a widely used $^4$He-$^4$He interaction. We change the intensity of the potential to explore the clusters' spectra in different regions with large positive and large negative values of the two-body scattering length and we report the clusters' energies on Efimov plot, which makes the scale invariance explicit. Secondly, we repeat our calculation adding a repulsive three-body force to reproduce the trimer binding energy. In all the region explored, we have found that these systems present two states, one deep and one shallow close to the $A-1$ threshold, and scale invariance has been investigated for these states. The calculations are performed by means of Hyperspherical Harmonics basis set.

  12. 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.

  13. 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.

  14. Cluster size dependence of high-order harmonic generation

    CERN Document Server

    Tao, Y; Bastiaens, H M J; van der Slot, P J M; Biedron, S G; Milton, S V; Boller, K -J

    2016-01-01

    We investigate high-order harmonic generation (HHG) from noble gas clusters in a supersonic gas jet. To identify the contribution of harmonic generation from clusters versus that from gas monomers, we measure the high-order harmonic output over a broad range of the total atomic number density in the jet (from 3x10^{16} cm^{-3} to 3x10^{18} cm^{-3}) at two different reservoir temperatures (303 K and 363 K). For the first time in the evaluation of the harmonic yield in such measurements, the variation of the liquid mass fraction, g, versus pressure and temperature is taken into consideration, which we determine, reliably and consistently, to be below 20% within our range of experimental parameters. Based on measurements with a thin jet where significant variations in reabsorption and the phase matching conditions can be neglected, we conclude that atoms in the form of small clusters (average cluster size < 1000 atoms) provide the same higher-order nonlinear response as single-atoms. This implies that HHG in ...

  15. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  16. Optical properties of DNA-hosted silver clusters

    NARCIS (Netherlands)

    Markešević, Nemanja

    2015-01-01

    DNA-hosted silver clusters (Ag:DNAs) have attracted a lot of attention due to their small size (~20 atoms), wide range of applications in chemistry and biology, and sequence-dependent optical tunability. Most of the previous studies are focused on the ensemble of emitters in solution. However, litt

  17. Geometry and stability of BenCm (n=1-10; m=1, 2, ..., to 11-n) clusters.

    Science.gov (United States)

    Ghouri, Mohammed M; Yareeda, Lakshmi; Mainardi, Daniela S

    2007-12-20

    Density functional theory B3PW91/6-31+G* calculations on BenCm (n=1-10; m=1, 2, ..., to 11-n) clusters have been carried out to examine the effect of cluster size, relative composition, binding energy per atom, HOMO-LUMO gap, vertical ionization potential, and electron affinity on their relative stabilities. The most stable planar cyclic conformations of these clusters always show at least a set of two carbon atoms between two beryllium atoms, while structures where beryllium atoms cluster together, or allow the intercalation of one carbon atom between two of them, generally seem to be the least stable ones. Clusters containing 1, 2, and 3 beryllium atoms (Be2C8, Be3C6, Be2C6, BeC6, Be2C4, BeC4, Be2C2, and BeC2) are identified as clusters of "magic numbers" in terms of their high binding energy per atom, high HOMO-LUMO gap, vertical ionization potential, and second difference in energy per beryllium atom.

  18. 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.

  19. 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.

  20. 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.