de
en
Schliessen
Detailsuche
Bibliotheken
Projekt
Impressum
Datenschutz
Schliessen
Publizieren
Besondere Sammlungen
Digitalisierungsservice
Hilfe
Impressum
Datenschutz
zum Inhalt
Detailsuche
Schnellsuche:
OK
Ergebnisliste
Titel
Titel
Inhalt
Inhalt
Seite
Seite
Im Werk suchen
Computational studies of hybrid interface formation / Jan M. Knaup. 2008
Inhalt
Contents
1 Introduction
2 QM Treatment
2.1 Notation and units
2.2 Condensed matter as a many body problem
2.3 The Born-Oppenheimer approximation.
2.4 Modeling the Solid State
2.4.1 The perfect crystal
2.4.2 Defective crystals
2.5 Density Functional Theory
2.5.1 Exact DFT
2.5.2 The local density approximation (` 12`12`$12`&12`#12`12`_12`%12`12`12LDAlocal density approximationLDA)
2.5.3 Treating electron spin (LSDA)
2.5.4 Beyond LDA
2.5.5 The DFT gap error
2.5.6 Hybrid exchange functionals
2.6 The pseudopotential method
2.7 Density Functional based Tight Binding
2.7.1 Tight Binding schemes
2.7.2 DFTB
2.7.3 Extensions to SCC-DFTB
2.8 Methods of QM/MM coupling
2.8.1 The QM/MM boundary
3 Modeling Chemical Reactions
3.1 Reaction energetics at 0 K
3.1.1 Finding barrier energies
3.1.2 Nudged elastic band
3.2 Beyond the minimum energy picture
3.3 Modeling rare events
4 DFTB QM/MM embedding
4.1 Challenges of QM/MM embedding in solids
4.2 Embedding approaches for solid state materials
4.2.1 Representation of the external field
4.2.2 Treatment of the dangling QM--MM bonds
4.2.3 Cluster neutralization
4.3 Validation of the QM/MM embedding in different materials
4.3.1 Evaluation Criteria
4.3.2 The fully QM treated surface
4.3.3 Evaluation of coupling schemes
4.4 Summary
5 Epoxy adhesives on native Al2O3
5.1 The native Al2O3 surface
5.2 A model adhesive system
5.3 Surface model preparation
5.3.1 Bulk -Al2O3
5.3.2 The hydroxylated -Al2O3 surface
5.4 The H2O-assisted ring-opening of DGEBA
5.5 Adsorption of single adhesive component molecules in vacuum
5.5.1 DETA
5.5.2 t-DGEBA(open)
5.5.3 AMEO(hyd)
5.5.4 Comparison of adsorption mechanisms
5.6 The effect of neighboring adsorbates
5.6.1 Adsorption energies
5.6.2 Adsorption paths
5.7 Summary
5.8 Outlook
6 Conclusion
Bibliography
A QM/MM Evaluation Data
A.1 Simple Link Atoms
A.2 Neutralized Clusters
Acknowledgments
Colophon
List of Figures
List of Tables
Die detaillierte Suchanfrage erfordert aktiviertes Javascript.