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" Cluster Models for Surface and Bulk Phenomena "
edited by Gianfranco Pacchioni, Paul S. Bagus, Fulvio Parmigiani.
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BL
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| Record Number
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574459
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b403678
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| Main Entry
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Pacchioni, Gianfranco.
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| Title & Author
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Cluster Models for Surface and Bulk Phenomena\ edited by Gianfranco Pacchioni, Paul S. Bagus, Fulvio Parmigiani.
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| Publication Statement
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Boston, MA :: Springer US,, 1992.
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| Series Statement
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NATO ASI Series, Series B: Physics,; 283
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| ISBN
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9781468460216
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: 9781468460230
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| Contents
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Acronyms -- Properties of Gas-Phase Clusters -- Subshells, Shells and Supershells in Metal Clusters -- In Situ Observation of Surface Chemistry, Growth, and Nucleation of Ultrafine particles in Gas Suspension -- High Temperature Molecular Dynamics Studies of Cluster Growth and Polymer Degradation -- RPA Description of Optical Properties of Sodium Microclusters -- Thermionic Emission of Free Tantalum Clusters -- Stability and Energetics of Elemental Microclusters: Empirical Many-Body Potential Energy Function Calculations for BCC Elements -- Magnetic Properties of Free Iron and Cobalt Clusters -- Classical Molecular Dynamics Simulations of Small Metal Clusters -- Dynamics of Carbon Clusters: Buckminsterfullerene -- Organometallic, Supported Clusters and Film Growth -- Clustering of metals on Semiconductor Surfaces: Relation to Metallicity, Surface Diffusion, Growth Modes and Schottky Barriers -- Photoemission Studies of Supported Metal Clusters, the Early Years -- Metal Clusters and Particles as Catalyst Precursors and Catalysts -- Physical and Chemical Properties of High-Nuclearity Metal-Cluster Compounds: Model Systems for Small Metal Particles -- Photoelectron Spectroscopy Applied to Molecular Clusters and Surface Clusterization Processes -- Photoemission from Size-Selected Pt-Clusters Deposited on Silver Films -- Condensed Matter: Surface Processes -- Pauli Repulsion Effects in Scattering From and Catalysis by Surfaces -- Theory of Surface Clusters in External Fields: Influence of Multipole Embedding on Local Adsorbate Binding -- Theory of Core-Level Shifts of Clean and Covered Surfaces -- Ionic Bonding of Adsorbates on Surfaces: Theoretical Characterization and Observable Consequences -- Chemisorption on Metal Surfaces: Cluster Model Investigations Based on the LCGTO-LDF Method -- The Use of Cluster Model for the Calculation of Chemisorption Energetics -- Band and Cluster Models for Alkali-Semiconductor Surfaces -- Comments on the Cluster Approach to Chemisorption -- CO Chemisorption on Oxide Surfaces: Bonding and Vibrations -- Adsorption Sites on Pd(110): Bridge and On-Top CO -- Bonding of Metals to Si(111): A Study of Chemisorption -- Inverse Photoemission and Other Empty-State Techniques -- Electrochemical Contact Adsorption Site Changes Driven by Field and Charge: Fact and Theory -- Theoretical Studies of Surface Reactions on Metals: Cluster and Embedding Theory -- The Chemisorption Dynamics of Hydrogen on Metal Surfaces -- Quantum Chemical Molecular Statics Applied to Diffusion of Ad-Atoms on Aluminium Surface -- Partial Optimization of Adsorbates on Clusters: Oxygen on Al(111) -- Ab Initio Calculations of Stationary Points on the PES and Determination of KIE for the Reaction of CO with Cu2O -- Chemisorption and Magnetism: Interaction of H, C, N, O, with Clusters Simulating the (100) Surface of Nickel -- Modeling Chemisorption Processes with Metal Clusters Systems. III. Model Thio-Alkils on Gold Surfaces. -- Model Studies of Chemisorption on Platinum Surfaces -- Theoretical Study of ReH2 -- Condensed Matter: Bulk Liquids and Solids -- X-Ray Photoelectron Spectroscopy of CuO and NiO Single Crystals -- Ab Initio Cluster Studies of La2CuO4 -- Cluster Approaches to Solid State Problems: Necessary Complements to Band Structure Considerations -- Ab Initio Embedded-Cluster Models of Local Defects in Crystals -- Ab initio Studies on Zeolites and Related Catalysts -- Cluster Models for Condensed-Phase Electron Transfer Processes -- Beyond the Embedded-Cluster Approximation: an Ab Initio Treatment of Polarization Effects -- A Cluster Model of the Electronic Structure of Grain Boundaries with the Impurity Segregation and Particles Precipitation -- Luminescent Properties of CuLaO2 Oxide -- Cluster Simulations of Amorphous Silicon, With and Without and Impurity Boron Atom -- Quantum Mechanical Cluster Calculations of Solids: the Ab Initio Perturbed Ion Method -- Ab Initio Perturbed Ion Calculations on Oxo- and Fluoroperovskites -- Vibrational Properties of a Clustered Linear Atomic Chain with Substitutional Impurities -- Development of SINDO1 for Extended Systems -- Properties of Atoms and Chemical Nature of Bonds in Molecules, Clusters and Solids as Derived from a Topological Analysis of Theoretical or (and) Experimental Charge Densities -- LCAO Tight-Binding Calculation of the LDOS and STM Image -- Contributors Index.
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| Abstract
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It is widely recognized that an understanding of the physical and chemical properties of clusters will give a great deal of important information relevant to surface and bulk properties of condensed matter. This relevance of clusters for condensed matter is one of the major motivations for the study of atomic and molecular clusters. The changes of properties with cluster size, from small clusters containing only a few atoms to large clusters containing tens of thousands of atoms, provides a unique way to understand and to control the development of bulk properties as separated units are brought together to form an extended system. Another important use of clusters is as theoretical models of surfaces and bulk materials. The electronic wavefunctions for these cluster models have special advantages for understanding, in particular, the local properties of condensed matter. The cluster wavefunctions, obtained with molecular orbital theory, make it possible to relate chemical concepts developed to describe chemical bonds in molecules to the very closely related chemical bonding at the surface and in the bulk of condensed matter. The applications of clusters to phenomena in condensed matter is a cross-disciplinary activity which requires the interaction and collaboration of researchers in traditionally separate areas. For example, it is necessary to bring together workers whose background and expertise is molecular chemistry with those whose background is solid state physics. It is also necessary to bring together experimentalists and theoreticians.
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Chemistry.
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Chemistry, Physical organic.
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Crystallography.
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Bagus, Paul S.
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Parmigiani, Fulvio.
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SpringerLink (Online service)
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| Parallel Title
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Proceedings of a NATO ARW held in Erice, Sicily, Italy, April 19-26, 1991
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