Basics of density functional theory

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Table of contents

1. Halogen interaction with metal surfaces: bibliographic review
1.1 General considerations
1.2 Monolayer of chemisorbed halogen atoms
1.2.1 Halogen-substrate interaction
1.2.2 Halogen-halogen lateral interaction
1.2.3 Disordered phase: θ < 0.2 – 0.4 ML
1.2.4 Commensurate structures
1.2.5 Partially commensurate and incommensurate structures
1.2.6 Saturated monolayer structure
1.2.7 Surface reconstruction
1.3 The subject of this thesis
1.3.1 Cl/Cu(111) system
1.3.2 Cl/Ag(111) system
1.3.3 Cl/Au(111) system
1.4 Conclusion
2. Experimental and theoretical methods used in present study
2.1 Introduction
2.2 Experimental setup
Chlorine inlet system
2.3 Preparation of clean metal surfaces
2.4 Low-energy electron diffraction
Splitting of diffraction spots
2.5 Scanning tunneling microscopy and spectroscopy
Scanning tunneling spectroscopy
2.6 Experimental procedure
2.7 Basics of density functional theory
2.9 DFT calculations procedure
3. Ag(111) surface under molecular chlorine action
3.1 General description of the system
3.2 Low surface coverage (θ < 0.33 ML)
3.3 Compression of commensurate (√3×√3)R30° structure (0.33<θ<0.42ML)
3.4 The (3×3) structure
3.5 Saturated chlorine layer: Ag3Cl7 clusters
3.6 Conclusion
4. Au(111) surface under molecular chlorine action
4.1 Low coverage (from 0 to 0.33 ML)
4.1.1 Preferential adsorption and atomic chain formation
4.1.2 Removal of the reconstruction
4.1.3 Quasi hexagonal lattice of nano pores
4.1.4 Thermal stability of nano porous lattice
4.2 Honeycomb structure formation (θ > 0.33 ML)
4.2.1 AuCl2 and (AuCl2)2 nucleation on the Au(111) surface
4.2.2 Pseudo honeycomb lattice
4.3 Conclusion
5. Comparison of the structural phase transitions on (111) face of Cu, Ag and Au under chlorine action
5.1 Cu(111) surface under molecular chlorine action
5.1.1 Introduction – LEED data
5.1.2 Appearance of the commensurate structure (θ <0.33 ML)
5.1.3 Compression of commensurate lattice (θ > 0.33 ML)
5.2 Comparison of structural phase transitions on (111) face of Cu, Ag and
Au under chlorine action
5.3 Conclusion
6. Electron confinement in chlorine based quantum corrals
6.1 Scientific background on surface electron confinement
6.1.1 Surface states
6.1.2 Scattering of surface states by impurities and surface defects
6.1.3 Quantum corrals
i) Fabrication of quantum corrals
ii) Understanding the standing-wave pattern
6.1.4 Scattering of bulk electrons by the surface structures
6.2 Spectral properties of Cl based quantum corrals
6.2.1 Evidence of electron confinement
6.2.2 Local spectroscopy on quantum corrals
A. measurement of quantized states in Cl nano pores
B: Size and shape effects on quantized states inside the pores
C: Failure of the « particle in a box model »
6.3 Conclusion
Bibliography