Physics and Chemistry of Finite Systems: From Clusters to Crystals

ISBN-13: 9789401726474 / Angielski / Miękka / 2014 / 1436 str.

Peru Jena; S. N. Khanna; B. K. N. Rao

Opis

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 size dependent properties change from discrete quantum conditions, as in clusters, to boundary constrained bulk conditions, as in nanoscale materials, to bulk conditions insensitive to boundaries? How do the criteria of classification have to be changed as one goes from one size domain to another? Potential for high technological applications also seem to be endless. Clusters of otherwise non-magnetic materials exhibit magnetic behavior when constrained by size, shape, and dimension. NanoscaIe metal particles exhibit non-linear opticaI properties and increased mechanical strength. SimiIarly, materials made from nanoscale ceramic particIes possess plastic behavior.

Spis treści

Atomic Structure.- Clusters as a key to the Understanding of Properties as a Function of Size and Dimensionality.- Atomic Structure of Clusters through Chemical Reactions.- Structure of Decagonal Quasicrystals.- Atomic Structure of Quasicrystals with and without Phason Defects.- Structure of Quasi-crystals in terms of Atomic Clusters.- STM Studies of Clusters.- Structure and Transformation: Clusters as Models for Condensed Phases.- Structure Model of the Al-Cu-Co Decagonal Quasicrystal.- Infrared Spectroscopy of SF6 attached to Classical and Quantum Clusters (Finite Size Particles attaining Bulk-like Properties).- Morphology and Structure of Ultrafine Gold Particles.- Magic Numbers of Bimetallic Cluster Ions Consisting of Group-III Metals: The Icosahedric 13 Atom Clusters.- Significant Structure Theory of Molecular Clusters.- On the Origin of the Dendritic Shapes in Goethite Particles.- Structural Fluctuation of Au55 and Au147 Clusters.- A Face Centered Icosahedral Approximant Phase with Local Icosahedral Symmetry.- Defect-FCC Structural Models for Argon Clusters ArN, N ? 500.- Beyond the Icosahedral Glass Model, The Interpenetrating Pseudo-Icosahedral Clusters (IPIC) Model.- Stability and Evolution.- The Geometric Shell Structure of Metal Clusters.- Electronic Shell Structure in Icosahedral Metal Clusters.- Evolutionary Patterns of Structure and Stability of Clusters.- Chemistry of Stable Quasi-crystals.- Structure and Evolution of Nano- and Microcrystalline Grain Aggregates.- Defects in Quasicrystals.- A Computational Quantum Mechanical Study on Weakly Bonded Clusters of NH3 with SO2 and HNC.- Structural Instability by Phason Softening in Icosahedral Quasicrystals.- Positive and Negative Helium Cluster Ions Formed from Supercritical Expansions.- Electronic Structure and Reactivity of Bimetallic Clusters Containing Sodium Atoms.- Metal Clusters: How Many Atoms are Required for Thermionic Emission ?.- Structural and Electronic Properties of Neutral and Charged Mgn Clusters (n ? 13 and n = 57, 69).- Intrinsic Stability of Quasicrystals under the generation of Frenkel Defects.- Determination of the Spin State for Carbon Clusters: Focussing Effect by Hexapole Magnetic Field.- Cluster Relative-Stability Interchanges.- Formation of Clusters in Charged Seeded Expansions of Rare Gas Mixtures.- Dynamics.- Phase Changes for Clusters and for Bulk Matter.- Quantum Molecular Dynamics of Clusters.- Random Cluster Model for Icosahedral Phase AlMnSi.- Size-Dependent Thermodynamic and Electronic Properties of Individual Nanometer-size Supported Gold Clusters.- Inelastic Neutron Scattering from Single Grains of Icosahedral and Cubic Al-Li-Cu.- Structural and Electronic Properties of Pure and Doped Fullerenes.- Vibrational and Electronic Contributions to the Specific Heat of Pd561Phen36O200.- Vibrational States of Al Adsorbed on Ge Clusters.- From Clusters to Liquids: Diffusion, Stokes-Einstein Behavior, and Solvation in Mixed Molecule-Rare Gas Clusters.- Proton Spin Relaxation and Thermal History Effects in Organic Molecular Solids.- A Molecular Dynamics Study of the Solid Phase Transition in Sulphur Hexafluoride Clusters.- Observation of Electronic Shells in Large Lithium Clusters.- Structure and Dynamics of Intermediate Size Aluminium Clusters.- Molecular Dynamics Studies of the Melting and Freezing of CCl4 Clusters.- Melting and Solidification of Ultrafine Particles Investigated by Optical and Electron Microscopy Techniques.- Monte Carlo Studies of Phase Transitions in Clusters of Tellurium Hexafluoride and Benzene.- Vapor Phase Homogeneous Nucleation of Polar Molecules.- Melting of Nickel Clusters.- Phase Changes in Nickel Clusters from an Embedded-Atom Potential.- Structure and Dynamics of Argon Cluster Ions.- Molecular Dynamics Simulation of Infrequent Events: Evaporation from Cold Metallic Clusters.- Computer Simulation of Dynamics of Metal Cluster Impact with Crystal Surface.- Space/Time Spectroscopic Analysis of Laser Vaporization Process from Si Target under Gas Environment.- Structural Transition from Small Clusters to Bulk-like Structures: Ab Initio Molecular Dynamics Study of Li, Be, and B Clusters.- Dynamics of the Cluster-Surface Interaction: Collisional Detachment of Size Selected Carbon Negative Cluster Ions.- On the Spectra, Structure, and Dynamics of Aniline-Arn Clusters: Simulation Studies Compared with the Results of R2P2CISpectroscopy.- Computer Simulation Study of the Evaporation Mechanisms in Lennard-Jones Clusters.- Monte-Carlo Geometry Optimization of Sodium Clusters with a Distance-Dependent Monoelectronic Hamiltonian.- Investigation of the Stable Structures of Nix, Fex, Nix?yPy, Nix?yBy, Fex?yPy, and Fex?yBy (x = 13, y < 13) Microclusters.- Computer Simulation of Freezing and Melting in Transition Metal Clusters.- Electronic Structure.- Superconductivity in M3C60.- Photoelectron Spectroscopy of Alkali Metal Cluster Anions.- Electronic Mechanism for Stability of Quasicrystals.- Superconductivity in Granular Films.- Mössbauer Studies of Quasicrystals.- Small Metal Particles Studied by NMR.- Shape and Size Dependence of Energy Level Degeneracies.- Measurements of Lithium Clusters Ionization Potentials.- Double Zeta Basis Sets in Carbon Cluster Calculations.- Electronic Structure of Deposited Mass-Selected Pt Clusters on Silver Films.- Homonuclear Metallic Microclusters: Structure and Energetics.- Ionization Energies of Large Sodium Clusters: Direct Evidence for Atomic Shell Structure.- Structural and Electronic Properties of Icosahedral Quasicrystals.- Hartree-Fock Investigations of Pure Antimony and Alkali-Antimony Clusters.- Electronic Structures of Metal Clusters on Surface.- A Study of Quantum Monte Carlo Simulation for the Hydrogen Cluster Ions.- A Molecular Orbital Calculation Method Considering Crystal Fields.- Cluster Resonances and Bound States and Crystal Band Spectrum.- Calculation of the Electronic Structure and Magnetic Properties of Iron Microclusters.- Ionization Potentials of Fe Microclusters.- Measurement of Ionization Potentials for Aln, and Fen Clusters.- On the Structures and Stabilities of Small Mixed Clusters.- A Hartree-Fock Study of Small Carbon Cluster Anions.- Electronic Structure and Adduct Geometries in the Chemisorption of Nitric Oxide in Small Gas-Phase Cobalt Clusters.- Stability, Ionization Potential and Electronic Affinity of Small Silver Clusters Calculated in the LSD Approximation.- Stability of Hydrogen Clusters near a Transition Metal Surface.- Theoretical Investigation of Locations of 19F* and Nuclear Quadrupole Interactions in Silicon and Diamond.- Simulation of Ionic Crystals for Electronic Properties using the Hartree-Fock Cluster Procedure.- The Electronic Structure of Icosahedral Boron Clusters.- Investigation by the Gutzwiller Approach of the 3He and 4He Liquid Clusters.- A Preliminary Study of Energy Bands of 2D Periodic Quantum Dot Arrays.- Compound versus Pure Metal Microclusters: How the Photoabsorption Profiles Relate to the Abundance Spectra.- Magnetism.- Magnetism of Finite Systems: From Clusters to Crystals.- Magnetism of Free Transition Metal and Rare Earth Clusters.- Band Structure Effects and Magnetsm in Quasicrystals.- Magnetism in Small Particles.- Size Dependence of the Electronic and Magnetic Properties of ultra-small Chromium and Vanadium Particles Studied Using Synchrotron Radiation.- Magnetic Properties of Free Metal Clusters.- Onset of Magnetism in bcc-like Fen Clusters.- Theory for the Magnetization of an Ensemble of Transition Metal Clusters.- Diamagnetic Susceptibility and Conductivity of Columnar Structures.- Superparamagnetism in Ising Clusters.- Magnetic Nanoparticles in a Metallo-Organic Polymer: Magnetic Properties and Structural and Chemical Characterization.- Magnetism in Small Antiferromagnetic Clusters.- Size Effects in Orbital Magnetism.- Size and Shape Dependence of Small Spin Lattices Described by an Ising Hamiltonian.- Electrical and Optical Properties.- Transport Properties and Electronic Structure of Quasicrystals.- Electronic Distributions of Quasicrystalline Phases.- Metal Cluster Molecules: From Molecule to Metal.- Collective Optical Excitation in Free Metal Clusters.- A First Principles Investigation of Aluminum Clusters: Geometries, Reactivities, Stabilities, and Polarizabilities.- Optical Properties of Macroscopic Many Cluster Matter.- Dipole Resonance Systematics in Metal Particles and Atomic Nuclei.- Observation of a Spin-Forbidden Optical Transition of Mo2 in a Molybdenum Cluster Beam.- Surface Plasmon Absorption in Cesium Cluster Ions (Csn+, n=4–21).- Quantum Chemical Investigation of Absorption Spectra of Small Alkali Metal Clusters: Molecular Dimensionality Transition (2D–3D).- Raman Studies of Nanocrystalline AlO(OH) Prepared by Sol-Gel Techniques.- Surface Induced Ionization of Water Clusters.- Charge Separation Reactions of Doubly Charged Xe Clusters.- Photoionization of Solvated Cesium Atoms.- Linear and Nonlinear Optical Properties of CuCl-Nanocrystallites: Evolution From Cluster-like to Bulk-like Behavior.- Dipole Excitations of Closed-Shell Alkali-Metal Clusters.- Optical Spectroscopy of Argon Cluster Ions.- Observation of Cluster Specific Excitations in Rare Gas Clusters.- Inelastic Collisions of Electrons with Small Metal Clusters.- A “Giant Resonance” in Iron: Atom-Clusters-Crystal.- Spectroscopy of Mass-Selected Zirconium Dimers in Argon.- Phase Transitions and Coalescence Phenomena in Bi Clusters.- Role of Self-interaction Corrections in the Photoabsorption Cross Section of Small Metal Clusters.- Nonlinear Optical Transmission of Nanometric Gold Colloids and its Dependence on Particle Size.- Dependence of the Plasmon Frequency of Cluster Embedded in a Matrix versus the Cluster Size.- Collective Excitations in Silver Cluster Ions.- 195Pt NMR of Pt309Phen36*O30 Metallic Clusters.- Observation of Wave Localization in Penrose Lattices.- Photoelectron Spectroscopy of Weakly-Bound Electrons in Sodium Chloride Cluster Anions.- Cluster Reactions and Cluster-Support Interactions.- The Unique Nature of Metal Cluster Oxidation.- Energetics of Atomic and Cluster Processes on Surfaces.- The D2+Ni13 Reaction: Mode-Specific and Structure-Specific Features.- Charge Transfer Involving Clusters.- Interaction of Clusters with Substrates.- Detection and Characterization of Silver Particles in Sodium Silicate Glasses by means of High Resolution Electron Microscopy.- Reaction and Thermochemistry of Mixed Cluster Ions.- Ionic Polymerization within van der Waals Clusters.- Metastable Fragmentation of Rare Gas Cluster Ions Initiated by Excimer Decay.- Electronic States and H-Adsorption of Co and Co-V Microclusters.- Chemistry within van der Waals Clusters of Unsaturated Molecules: Observation of Cationic Polymerization.- Pulsed Laser Ablation and Cluster Ion Formation from Group VI Elements S, Se, Te, and Mixtures with Ni and Cu.- Cluster Deposition and Cluster Erosion.- Magic Numbers of Sodium/Antimony-Clusters Produced by Gas Aggregation and Subsequent Photoionization.- Collision-Induced Reactions of Molecular Cluster Ions.- Formation and Reactivity of Silicon Carbide Cluster Cations.- Encagement of Alkali Metal Ions in Gas-phase Water Clusters.- Deposition of Lead Clusters on Cold Silver and Photoemission by Synchrotron Radiation.- Intracluster Anionic Polymerization of (CH2=CXCN)m (X = H, D, CH3, and Cl) in Collision with High Rydberg Rare Gas Atoms and Electrons.- Formation of Negative Cluster Ions by Electron Capture.- Scanning Tunneling Microscopy Study of the Interaction Between Adsorbed Clusters and Graphite Substrates.- Magic Numbers of Metal and Metal-Alloy Clusters and their Chemical Reactivity.- Scanning Tunneling Microscopy of Tris-(1,10-Phenanthroline) Ruthenium (II) Chloride on Graphite, Copper, and Gallium Arsenide.- Cluster Quantum Chemical Study of Dihydrogen, Methane, and Water Molecules: Interactions with Pure and Lithium Doped Magnesium Oxide.- Cluster Assemblies.- Nanostructure Fabrication using Bimolecular Templates.- Film Deposition with Cluster Beams: An Alternate Path to Epitaxial, Crystalline Films.- Applications of Ultra Fine Particles.- Fullerene and Fulleride Films.- Nanocrystalline and Icosahedral Amorphous RF Sputtered CrNi(65:35) Thin Films.- Composite Clusters by Laser Vaporization.- High Intensity Silver Cluster Beams.- Optical Characteristics of Cu-Nanocluster Layers Assembled by Ion Implantation.- The Structure and Properties of Nano-size Crystalline Silicon Films.- Fivefold Multiply-Twinned Crystallites in Vapour-Deposited Amorphous Thin Films of Germanium Studied by HREM.- Dispersion of Ultrafine Nickel Particles on Alumina Films and their Behaviour in Oxygen and Hydrogen Atmospheres.- Metallization of Si(111) by Lead Cluster Deposition.- Crystalline Nanometer-scale III–V Clusters.- Incandescent Radiation from 3500 K Hot Clusters.- Nano-structure Fabrication by Organic MBE using Metalloid Porphyrins and Phthalocyanines Containing III, IV, and V Elements.- X-ray Study of Alkoxide-derived Amorphous TiO2 Powder.- Materials Involving Carbon.- Isomerization and Icosahedral Fullerenes.- Formation of Muonium and a Muonic Radical in Fullerene.- Magnetic Susceptibility of Pristine C60 and K-doped C60, and Heat Capacity of Solid C60.- Photoemission Spectra of C60 Clusters in Metal and Nonmetal Systems.- Electronic Structure of Fullerenes: Isolated Molecules and Metal-Doped Crystals.- C60 Rotational Dynamics in the Solid State.- Ab-initio Molecular Dynamics Simulation of C60.- Radial Distribution Function Studies of the Structure of C60.- Relative Energetics of C44 Fullerene Isomers.- Molecular Dynamics Simulations of C60/He Collisions.- Formation and Characterization of C60He+.- Electron Microscopy, Electron Energy Loss and X-ray Emission Spectroscopy of Solid C60 and C70.- Superconductivity in Alkali Intercalated C60.- Extraction and Characterization of Large All-Carbon Fullerenes.- Carbon K-edge XANES and EXAFS of C60, C70, and K3C60.- Tight-Binding Molecular Dynamics Study of C60 and Other Carbon Clusters.- Virtual Symmetric Charge Transfer Superconducting Pairing Excitations in C60.- International Advisory Board.- Local Organizing Committee.- Participants.- Author Index.