Inhalt

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   Contents
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   1 Introduction
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  2 QM Treatment
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   2.1 Notation and units
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   2.2 Condensed matter as a many body problem
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   2.3 The Born-Oppenheimer approximation.
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  2.4 Modeling the Solid State
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   2.4.1 The perfect crystal
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   2.4.2 Defective crystals
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  2.5 Density Functional Theory
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   2.5.1 Exact DFT
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   2.5.2 The local density approximation (` 12`12`$12`&12`#12`12`_12`%12`12`12LDAlocal density approximationLDA)
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   2.5.3 Treating electron spin (LSDA)
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   2.5.4 Beyond LDA
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   2.5.5 The DFT gap error
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   2.5.6 Hybrid exchange functionals
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   2.6 The pseudopotential method
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  2.7 Density Functional based Tight Binding
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   2.7.1 Tight Binding schemes
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   2.7.2 DFTB
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   2.7.3 Extensions to SCC-DFTB
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   2.8 Methods of QM/MM coupling
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   2.8.1 The QM/MM boundary
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  3 Modeling Chemical Reactions
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  3.1 Reaction energetics at 0 K
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   3.1.1 Finding barrier energies
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   3.1.2 Nudged elastic band
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   3.2 Beyond the minimum energy picture
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   3.3 Modeling rare events
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   4 DFTB QM/MM embedding
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   4.1 Challenges of QM/MM embedding in solids
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  4.2 Embedding approaches for solid state materials
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   4.2.1 Representation of the external field
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   4.2.2 Treatment of the dangling QM--MM bonds
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   4.2.3 Cluster neutralization
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  4.3 Validation of the QM/MM embedding in different materials
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   4.3.1 Evaluation Criteria
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   4.3.2 The fully QM treated surface
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   4.3.3 Evaluation of coupling schemes
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   4.4 Summary
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  5 Epoxy adhesives on native Al2O3
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   5.1 The native Al2O3 surface
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   5.2 A model adhesive system
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  5.3 Surface model preparation
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   5.3.1 Bulk -Al2O3
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   5.3.2 The hydroxylated -Al2O3 surface
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   5.4 The H2O-assisted ring-opening of DGEBA
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   5.5 Adsorption of single adhesive component molecules in vacuum
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   5.5.1 DETA
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   5.5.2 t-DGEBA(open)
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   5.5.3 AMEO(hyd)
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   5.5.4 Comparison of adsorption mechanisms
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  5.6 The effect of neighboring adsorbates
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   5.6.1 Adsorption energies
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   5.6.2 Adsorption paths
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   5.7 Summary
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   5.8 Outlook
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   6 Conclusion
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   Bibliography
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  A QM/MM Evaluation Data
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   A.1 Simple Link Atoms
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   A.2 Neutralized Clusters
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   Acknowledgments
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   Colophon
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   List of Figures
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   List of Tables