Quantum mechanical investigations of adsorbate interactions inside nanopores of 2D poly(heptazine imide) salts and a novel approach for calculating transport [...] / vorgelegt von Julian Joachim Heske ; [Betreuer: Prof. Dr. Thomas D. Kühne (Universität Paderborn, Paderborn), Prof. Dr. Dr. h.c. Markus Antonietti (Max-Planck-Institut für Kolloid- und Grenzflächenforschung, Potsdam). Paderborn, 2022
Inhalt
- Introduction
- Description of a Quantum Mechanical System
- Schrödinger Equation and Born-Oppenheimer Approximation
- Density Functional Theory
- Thomas-Fermi Model
- Kohn-Sham Equations
- Approximations of the Exchange and Correlation Functional
- Energy Decomposition based on Absolutely Localized MOs
- Structures of Poly(heptazine imide) Salts
- Computational Details
- Structure of K-PHI
- Exchange of the Cation in K-PHI
- Net Atomic Charges and Electron Density
- Helium adsorption in X-PHI
- Structure and Energy of Helium Adsorption
- Net Atomic Charges and Electron Density
- Energy Decomposition Analysis
- Water Adsorption in K-PHI
- Structure and Energy of Single Water Adsorption
- Net Atomic Charges and Electron Densities
- Energy Decomposition Analysis
- Structures and Energies of Multiple Water Adsorption
- Impact of Water on the Helium Adsorption in K-PHI
- Structure and Energies of Helium Adsorption
- Energy Decomposition Analysis
- Structures and Energies of Multiple Adsorption of Helium and Water
- Transport Coefficients of Disordered Crystals
- Thermal Disorder from First Principles
- Tight-Binding Form of the Physical Observables
- Transport Coefficients
- Numerical Implementation
- Numerical Results
- Conclusions
- References
- Appendix