Cluster Models For Surface And Bulk Phenomena

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.

Cluster Models for Surface and Bulk Phenomena

Chemisorption and Reactivity on Supported Clusters and Thin Films:

Heterogeneous catalysis provides the backbone of the world's chemical and oil industries. The innate complexity of practical catalytic systems suggests that useful progress should be achievable by investigating key aspects of catalysis by experimental studies on idealised model systems. Thin films and supported clusters are two promising types of model system that can be used for this purpose, since they mimic important aspects of the properties of practical dispersed catalysts. Similarly, appropriate theoretical studies of chemisorption and surface reaction clusters or extended slab systems can provide valuable information on the factors that underlie bonding and catalytic activity. This volume describes such experimental and theoretical approaches to the surface chemistry and catalytic behaviour of metals, metal oxides and metal/metal oxide systems. An introduction to the principles and main themes of heterogeneous catalysis is followed by detailed accounts of the application of modern experimental and theoretical techniques to fundamental problems. The application of advanced experimental methods is complemented by a full description of theoretical procedures, including Hartree-Fock, density functional and similar techniques. The relative merits of the various approaches are considered and directions for future progress are indicated.