Ebook: Cluster Models for Surface and Bulk Phenomena

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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Content:
Front Matter....Pages I-XV
Front Matter....Pages 1-1
Subshells, Shells and Supershells in Metal Clusters....Pages 3-15
In Situ Observation of Surface Chemistry, Growth and Nucleation of Ultrafine Particles in Gas Suspension....Pages 17-28
High Temperature Molecular Dynamics Studies of Cluster Growth and Polymer Degradation....Pages 29-40
RPA Description of Optical Properties of Sodium Microclusters....Pages 41-50
Thermionic Emission of Free Tantalum Clusters....Pages 51-57
Stability and Energetics of Elemental Microclusters: Empirical Many-Body Potential Energy Function Calculations for Bcc Elements....Pages 59-65
Magnetic Properties of Free Iron and Cobalt Clusters....Pages 67-75
Classical Molecular Dynamics Simulation of Small Metal Clusters....Pages 77-86
Dynamics of Carbon Clusters: Buckminsterfullerene....Pages 87-96
Front Matter....Pages 97-97
Clustering of Metals on Semiconductors Surfaces: Relation to Metallicity, Surface Diffusion, Growth Modes and Schottky Barriers....Pages 99-114
Photoemission Studies of Supported Metal Clusters, the Early Years....Pages 115-129
Metal Clusters and Particles as Catalyst Precursors and Catalysts....Pages 131-149
Physical and Chemical Properties of High-Nuclearity Metal-Cluster Compounds: Model Systems for Small Metal Particles....Pages 151-168
Photoelectron Spectroscopy Applied to Molecular Clusters and Surface Clusterization Processes....Pages 169-176
Photoemission from Size-Selected Pt-Clusters Deposited on Silver Films....Pages 177-186
Front Matter....Pages 187-187
Pauli Repulsion Effects in Scattering from and Catalysis by Surfaces....Pages 189-207
Theory of Surface Clusters in External Fields: Influence of Multipole Embedding on Local Adsorbate Binding....Pages 209-221
Theory of Core-Level Shifts of Clean and Covered Surfaces....Pages 223-232
Ionic Bonding of Adsorbates on Surfaces: Theoretical Characterization and Observable Consequences....Pages 233-250
Chemisorption on Metal Surfaces: Cluster Model Investigations Based on the LCGTO-LDF Method....Pages 251-266
Front Matter....Pages 187-187
The Use of the Cluster Model for the Calculation of Chemisorption Energetics....Pages 267-279
Band and Cluster Models for Alkali-Semiconductor Surfaces....Pages 281-291
Comments on the Cluster Approach to Chemisorption....Pages 293-303
CO Chemisorption on Oxide Surfaces: Bonding and Vibrations....Pages 305-320
Adsorption Sites on Pd (110): Bridge and On- Top CO....Pages 321-332
Bonding of Metals to Si(111): A Study of Chemisorption....Pages 333-347
Inverse Photoemission and Other Empty-State Techniques....Pages 349-357
Electrochemical Contact Adsorption Site Changes Driven by Field and Charge: Fact and Theory....Pages 359-374
Theoretical Studies of Surface Reactions on Metals: Cluster and Embedding Theory....Pages 375-387
The Chemisorption Dynamics of Hydrogen on Metal Surfaces....Pages 389-404
Quantum Chemical Molecular Statics Applied to Diffusion of Ad-Atoms on Aluminium Surface....Pages 405-414
Partial Optimization of Adsorbates on Clusters: Oxygen on Al(111)....Pages 415-422
Ab Initio Calculations of Stationary Points on the Potential Energy Surface and Determination of Kinetic Isotope Effects for the Reaction of CO with Cu2O....Pages 423-432
Chemisorption and Magnetism: Interaction of H, C, N, O with Clusters Simulating the (100) Surface of Nickel....Pages 433-439
Modeling Chemisorption Processes with Metal Cluster Systems: III. Model Thio-Alkyls on Gold Surfaces....Pages 441-452
Model Studies of Chemisorption on Platinum Surfaces....Pages 453-461
Front Matter....Pages 463-472
X-Ray Photoelectron Spectroscopy of CuO and NiO Single Crystals....Pages 473-473
Cluster Approaches to Solid State Problems: Necessary Complements to Band Structure Considerations....Pages 475-483
Front Matter....Pages 485-503
Ab Initio Embedded-Cluster Models of Local Defects in Crystals....Pages 505-514
Ab Initio Studies on Zeolites and Related Catalysts....Pages 473-473
Cluster Models for Condensed-Phase Electron Transfer Processes....Pages 515-531
Beyond the Embedded-Cluster Approximation: An ab initio Treatment of Polarization Effects....Pages 533-550
A Cluster Model of the Electronic Structure of Grain Boundaries with the Impurity Segregation and Particles Precipitation....Pages 551-563
Luminescent Properties of CuLaO2 Oxide....Pages 565-576
Cluster Simulations of Amorfous Silicon, with and without an Impurity Boron Atom....Pages 577-585
Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method....Pages 587-594
Ab Initio Perturbed Ion Calculations on Oxo- and Fluoroperovskites....Pages 595-603
Vibrational Properties of a Clustered Linear Atomic Chain with Substitutional Impurities....Pages 605-618
Development of Sindo1 for Extended Systems....Pages 619-630
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....Pages 631-640
LCAO Tight-Binding Calculation of the LDOS and The STM Image....Pages 641-650
Back Matter....Pages 651-674
....Pages 675-682