Sökning: "Core-level shifts"
Visar resultat 1 - 5 av 20 avhandlingar innehållade orden Core-level shifts.
1. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Sammanfattning : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. LÄS MER
2. Calculations of Clean and Adsorbate Covered Metal Surfaces and their Core-Level Photoemission Spectra
Sammanfattning : The present thesis is concerned with the theoretical study of x-ray photoemission spectra from clean and adsorbate-covered metal surfaces. The main tool is ab initio density functional (DFT) total energy calculations. LÄS MER
3. Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments
Sammanfattning : This thesis concerns clean and adsorbate covered metal surfaces and surface alloys. These systems have been studied using theoretical and experimental methods. In the first part of the thesis, the different techniques that have been utilized in this work are presented, and the included publications are summarized. LÄS MER
4. Alkali Metal Adsorption on Metals Studied by Hiqh Resolution Core Level Spectroscopy and Low Energy Electron Diffraction
Sammanfattning : Alkali metal adsorption on metals is studied by High Resolution Core Level Spectroscopy (HRCLS) and Low Energy Electron Diffraction (LEED). The studies can be divided into two parts: adsorption of alkali multilayers and alkali adsorption in the submonolayer regime. LÄS MER
5. Effects of disorder in metallic systems from First-Principles calculations
Sammanfattning : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. LÄS MER
