Catalyst Characterization

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T. P. Martin

Very recently it has become possible to produce and characterize large clusters containing an exact, predetermined number of atoms. Through these efforts it has become clear that clusters containing even as many as 20,000 atoms cannot yet be considered as being tiny crystals. Their structure is often icosahedral. Their electrons are organized into shells rather than bands. In many respects the clusters behave more like giant atoms than solids. The interest in clusters has grown explosively in the last few years and there has been no lack of conferences devoted to clusters in general. However, only a few groups have begun to develop the experimental and theoretical techniques needed for the study of clusters containing 100 or more atoms. In this book, representatives from these groups have contributed tutorial chapters explaining the methods they have developed. Audience: Scientists with little experience in clusters as well as cluster experts who wish to initiate experiments on large clusters.

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Norman H. March, Joseph F. Mucci

In this introductory chemical physics textbook, the authors discuss the interactions, bonding, electron density, and experimental techniques of free molecules, and apply spectroscopic methods to determine molecular parameters, dynamics, and chemical reactions.

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Kiyoyuki Terakura, Hisazumi Akai

Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). In contrast, this volume contains very recent results of "going beyond LDA", such as the density gradient expansion and the quantum Monte-Carlomethod. Following the recently introduced theoretical methods for the calculation of interatomic potentials, forces acting on atoms and total energies such as the Car-Parrinello, the effective-medium and the bond-ordermethod, attempts have been made to develop even more sophisticated methods such as the order-N method in electronic-structure calculations. The present status of these methods and their application to real systems are described. In addition, in order to study the phase stability atfinite temperatures, the microscopic calculations have to be combined with statistical treatment of the systems to describe, e.g. order-disorder transitions on the Si(001) surface or alloy phase diagrams. This book contains examples for this type of calculations.

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Ji-Tao Wang

This book provides a framework for analysing complex systems for which classical thermodynamics is often not applicable. Since the success of the activated process in 1970, diamond growth with simultaneous graphite etching under low pressure has often been regarded as a violation of the second law of thermodynamics. A series of nonequilibrium phase diagrams, which agree excellently with the activated diamond experi- ments, have been calculated by the author and his coworkers on the basis of reaction coupling. The book goes on to de- monstrate how these lead to a complete new systematization of modern thermodynamics.