Theory of Chemisorption

1. Front Matter

   Pages I-XI

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2. Introduction

   • J. R. Smith

   Pages 1-2

3. Density Functional Theory of Chemisorption on Simple Metals

   • S. C. Ying

   Pages 3-41

4. Chemisorption on Semiconductor Surfaces

   • J. A. Appelbaum, D. R. Hamann

   Pages 43-70

5. Chemisorption on d-Band Metals

   • F. J. Arlinghaus, J. G. Gay, J. R. Smith

   Pages 71-113

6. Cluster Chemisorption

   • A. B. Kunz

   Pages 115-147

7. Concepts of Surface States and Chemisorption on d-Band Perovskites

   • T. Wolfram, Ş. Ellialtioğlu

   Pages 149-181

8. Theoretical Issues in Chemisorption

   • T. L. Einstein, J. A. Hertz, J. R. Schrieffer

   Pages 183-235

9. Back Matter

   Pages 237-242

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The theory of the chemical interaction of molecules with surfaces has advanced handsomely in the last few years. This is due in part to the application of the entire arsenal of bulk solid-state theory and molecular quantum chemistry methods. This considerable activity was stimulated by an outpouring of experimental data, particularly of photoemission spectra. In many cases the theoretical techniques are now such that accurate, atomistic pictures of chemisorption phenomena are computed from first principles. This level of capability has been reached only recently, and has not been described anywhere in a comprehensive manner. The purpose of this monograph is to review these recent advances and, at the same time, to indicate a number of important questions which have not been answered. We discuss chemisorption on oxides, semiconductors, and both simple and transition metals. Solid surfaces as well as clusters are considered. While the review should be valuable to workers in the field, care has been taken to make the chapters understandable to the nonspecialist.

• Chemosorption
• chemistry
• semiconductor
• surface
• surfaces

• Physics Department, General Motors Research Laboratory, Warren, USA

  John R. Smith

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