The atomic structure of diamond surfaces and interfaces / Michael Sternberg. 2001
Content
Abstract
Kurzfassung
Contents
Introduction
1 Theoretical Foundations
1.1 Wave mechanics and density functional theory
1.2 The density as basic variable
1.3 The Hohenberg-Kohn variational principle
1.4 The Kohn-Sham equations
1.5 Solutions to the Kohn-Sham equation
2 The DFTB Method
2.1 Historical sketch
2.2 Variational approach and stationary principle
2.3 Approximations in DFTB
2.3.1 Pseudo-atomic starting density
2.3.2 Tight-Binding integrals and the two-centre approximation
2.3.3 Repulsive potential
2.3.4 Second-order corrections
2.4 The DFTB secular equation
3 Order-N Method and Implementation
3.1 Introduction
3.2 Energy functional and charges
3.2.1 Energy functional
3.2.2 Localisation of support functions
3.2.3 Hamilton and overlap matrices
3.2.4 Atomic charges and SCC energy contributions
3.3 Electronic minimisation
3.4 The calculation of forces
3.5 Accuracy and performance
4 Properties of Diamond
4.1 History and economics
4.2 Bulk structure and properties
4.3 Diamond surface structure
4.4 Reference calculations on diamond bulk and surfaces
5 Growth of (110) Diamond Using Pure Dicarbon
5.1 Introduction
5.2 Simulation setup
5.3 Adsorption and energetics of small carbon clusters
5.3.1 Initial C2 deposition
5.3.2 Addition of C2
5.3.3 C4 clusters
5.3.4 C6 and C8 clusters
5.3.5 Adsorption barriers
5.3.6 Surface defect formation
5.3.7 Surface vacancy filling
5.3.8 Graphitisation and rebonding
5.4 Surface diffusion of C2
5.5 Molecular dynamics depositions
6 Structure and Impurities in UNCD Grain Boundaries
6.1 Introduction
6.2 Twist (100) grain boundaries without impurities
6.3 Nitrogen substitutional impurities
6.4 Silicon substitutional impurities
6.5 Hydrogen addition
6.6 Summary
7 Summary and Conclusions
A Atomic Units Reference
B Approximations for Exchange and Correlation Energies
Bibliography
Acknowledgements
Colophon