Theory of Chemisorption [E-Book] / edited by John R. Smith.
Smith, John R., (editor)
Berlin, Heidelberg : Springer, 1980
XII, 242 p. online resource.
englisch
9783642814310
10.1007/978-3-642-81431-0
Topics in Current Physics ; 19
Full Text
Table of Contents:
  • 1. Introduction.
  • 2. Density Functional Theory of Chemisorption on Simple Metals
  • 2.1 Background Information
  • 2.2 Statistical Approach
  • 2.3 Approach Based on the Solution of Effective One-Electron Schrödinger Equation
  • 2.4 Concluding Remarks
  • References
  • 3. Chemisorption on Semiconductor Surfaces
  • 3.1 Background Information
  • 3.2 Bulk Properties
  • 3.3 General Surface Properties
  • 3.4 Computational Approaches
  • 3.5 Clean Semiconductor Surfaces
  • 3.6 H Chemisorption on Si Surfaces
  • 3.7 Cl Chemisorption on Si (111) and Ge(lll)
  • 3.8 Al Chemisorption on Si (111)
  • 3.9 Al Chemisorption on GaAs(llO)
  • References
  • 4. Chemisorption on d-Band Metals
  • 4.1 Moments Method
  • 4.2 Muffin-Tin Methods
  • 4.3 Parametrized LCA0 Methods
  • 4.4 Linear Combination of Muffin-Tin Orbitals (LCMT0) Method
  • 4.5 Self-Consistent Methods
  • 4.6 Fully Self-Consistent Methods
  • 4.7 Summary
  • References
  • 5. Cluster Chemisorption.
  • 5.1 Ideal Choice of Problem for Cluster Simulation
  • 5.2 Methods of Obtaining a Solution
  • 5.3 Interaction of Cluster and Environment
  • 5.4 Examples of Cluster Calculations
  • References
  • 6. Concepts of Surface States and Chemisorption on d-Band Perovskites
  • 6.1 Introductory Remarks
  • 6.2 Cluster Models of Transition Metal Oxides
  • 6.3 Bulk and Surface Electronic Properties of the Perovskites
  • 6.4 Surface Oxygen Vacancy States (SOVS)
  • 6.5 Photoemission Experiments on SrTi03
  • 6.6 Summary
  • References
  • 7. Theoretical Issues in Chemisorption
  • 7.1 Local Density Approximations and Generalizations
  • 7.2 The Anderson Model Picture
  • 7.3 Beyond the Hartree-Fock Theory
  • 7.4 Adatom-Adatom Interactions
  • 7.5 Photoemission
  • 7.6 Concluding Remarks
  • References.