Inhalt

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   Abstract
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   Kurzfassung
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   Contents
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   List of Figures
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   List of Tables
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   Symbols and abbreviations
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   Introduction
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  1 Theoretical Foundations
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   1.1 Wave mechanics and density functional theory
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   1.2 The density as basic variable
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   1.3 The Hohenberg-Kohn variational principle
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   1.4 The Kohn-Sham equations
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   1.5 Solutions to the Kohn-Sham equation
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   1.5.1 The Kohn-Sham total energy
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   1.5.2 Charges and forces
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  2 The DFTB Method
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   2.1 Historical sketch
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   2.2 Variational approach and stationary principle
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   2.3 Approximations in DFTB
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   2.3.1 Pseudo-atomic starting density
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   2.3.2 Tight-Binding integrals and the two-centre approximation
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   2.3.3 Repulsive potential
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   2.3.4 Second-order corrections
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   2.4 The DFTB secular equation
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  3 Order-N Method and Implementation
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   3.1 Introduction
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  3.2 Energy functional and charges
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   3.2.1 Energy functional
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   3.2.2 Localisation of support functions
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   3.2.3 Hamilton and overlap matrices
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   3.2.4 Atomic charges and SCC energy contributions
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   3.3 Electronic minimisation
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   3.3.1 The Lagrange multiplier
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   3.3.2 The adaptive secant method
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   3.4 The calculation of forces
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   3.5 Accuracy and performance
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   3.5.1 Energy and charges
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   3.5.2 Forces
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   3.5.3 Scaling
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   3.5.4 Assessment
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  4 Properties of Diamond
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   4.1 History and economics
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   4.2 Bulk structure and properties
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  4.3 Diamond surface structure
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   4.3.1 General properties
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   4.3.2 The individual surfaces
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  4.4 Reference calculations on diamond bulk and surfaces
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   4.4.1 Atomic and diatomic energies
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   4.4.2 Bulk systems
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   4.4.3 Surfaces
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   4.4.4 Summary
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  5 Growth of (110) Diamond Using Pure Dicarbon
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   5.1 Introduction
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   5.2 Simulation setup
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  5.3 Adsorption and energetics of small carbon clusters
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   5.3.1 Initial C2 deposition
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   5.3.2 Addition of C2
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   5.3.3 C4 clusters
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   5.3.4 C6 and C8 clusters
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   5.3.5 Adsorption barriers
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   5.3.6 Surface defect formation
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   5.3.7 Surface vacancy filling
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   5.3.8 Graphitisation and rebonding
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   5.4 Surface diffusion of C2
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   5.5 Molecular dynamics depositions
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  6 Structure and Impurities in UNCD Grain Boundaries
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   6.1 Introduction
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   6.1.1 Grain boundary primer
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   6.1.2 Grain boundary supercell setup
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  6.2 Twist (100) grain boundaries without impurities
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   6.2.1 Structure and bonding
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   6.2.2 Energetics
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   6.2.3 Energy levels
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  6.3 Nitrogen substitutional impurities
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   6.3.1 Structure and bonding
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   6.3.2 Energetics
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   6.3.3 Energy levels
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   6.4 Silicon substitutional impurities
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   6.5 Hydrogen addition
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   6.6 Summary
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   7 Summary and Conclusions
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   A Atomic Units Reference
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   B Approximations for Exchange and Correlation Energies
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   Bibliography
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   Acknowledgements
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   Colophon