Surface Crystallography by LEED - Hove, M. A. van

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Sommaire:
1. Introduction.- 1.1 LEED as a Tool for Surface Studies.- 1.2 Purpose of the Computational Programs.- 1.3 Physical Processes Included in the Programs.- 1.4 Capabilities of the Programs.- 1.5 Size, Speed and Limitations of the Programs.- 1.6 Relation to Other LEED Programs.- 1.7 Some Computational Considerations.- 2. The Physics of LEED.- 2.1 A Simple Description of the LEED Process: Clean Crystals and Bragg Reflections in One Dimension.- 2.2 Peak Width and Electron Penetration Depth.- 2.3 Three-Dimensional Effects.- 2.4 Overlayer Effects.- 2.5 Elements of a LEED Theory.- 3. Basic Aspects of the Programs.- 3.1 Units and Geometrical Conventions.- 3.2 Layers, Subplanes and Plane Waves.- 3.3 Superlattices.- 3.4 Atomic Scattering and the Calculation of Phase Shifts.- 3.5 Thermal Vibrations.- 3.6 Ordering of (?,m) Pairs.- 4. Symmetry and Its Use.- 4.1 Symmetry and Registries.- 4.2 Symmetry Among Beams.- 4.3 Some Formulas.- 4.4 Summary.- 5. Calculation of Diffraction Matrices for Single Bravais-Lattice Layers.- 5.1 Layer Diffraction Matrices.- 5.2 Subroutine MSMF.- 5.3 The Intralayer Multiple-Scattering Matrix X.- 5.4 Scattering Amplitudes and Temperature Effects.- 6. The Combined Space Method for Composite Layers: by Matrix Inversion.- 6.1 The Formalism.- 6.2 Subroutine MTINV.- 7. The Combined Space Method for Composite Layers: by Reverse Scattering Perturbation.- 7.1 The Formalism of Reverse Scattering Perturbation (RSP) Theory.- 7.2 Combining RSP and Matrix Inversion.- 7.3 Subroutine MPERTI.- 8. Stacking Layers by Layer Doubling.- 8.1 The Formalism.- 8.2 Bulk Treatment: Subroutine SUBREF.- 8.3 Surface Treatment: Subroutines ADREF1, DBLG, DBG.- 9. Stacking Layers by Renormalized Forward Scattering (RFS) Perturbation.- 9.1 The Formalism.- 9.2 Subroutines RFS03, RFS02 andOthers.- 10. Assembling a Program: the Main Program and the Input.- 10.1 Preparing a Calculation.- 10.2 The Main Program.- 10.3 Explanation of Output.- 10.4 Main Program for Clean fcc (111) and hcp (0001) Faces, Including Possible Top-Layer Registry Shifts, Using RFS.- 10.5 Main Program for a Small-Atom p(2?1) Overlayer on a fcc (111) Substrate, Using RSP and RFS.- 10.6 Main Program for a Clean fcc or bcc (100) Surface, Using RFS.- 10.7 Main Program for a p(2?2) Overlayer on an fcc or bcc (100) Substrate, Using Layer Doubling.- 10.8 Main Program for a c(2?2) Overlayer on an fcc or bcc (100) Substrate, with Rumpling of the Topmost Substrate Layer, Using Matrix Inversion and RFS.- 10.9 Main Program for an Upright Diatomic Molecule on an fcc or bcc (100) Substrate, Using Layer Doubling.- 11. Subroutine Listings.- 12. Structural Results of LEED Crystallography.- 12.1 Non-Metals.- 12.2 Clean Metals.- 12.3 Adsorption on Metals.- 12.4 Bibliography.- Appendix A. Symmetry Among Plane Waves.- Appendix B. Lattice Sums Over Sublattices.- Appendix C. A Line-Printer Plotting Program.- References.