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