Understanding on-surface structure formation and chemical transformations from theoretical spectroscopy / Hazem Aldahhak ; [Promotionskommission: Vorsitzender: Prof. Dr. rer. nat. habil. Cedrik Meier (Universität Paderborn), Erstgutachter: Prof. Dr. rer. nat. habil. Wolf Gero Schmidt (Universität Paderborn), Zweitgutachter: Prof. Dr. rer. nat. Eva Rauls (Universität Stavanger), Beisitzer: Dr. rer. nat. Matthias Reichelt (Universität Paderborn)]. Paderborn, 2018
Inhalt
- 1 Introduction
- 2 Theoretical concepts and Methods
- 2.1 The Many Body Problem
- 2.1.1 Density Functional Theory (DFT)
- 2.1.2 Periodic boundary conditions
- 2.1.3 The pseudopotential approach
- 2.1.4 Calculation of the forces: Hellmann-Feynman theorem
- 2.1.5 The van-der-Waals interactions
- 2.2 X-ray Photoelectron Spectroscopy (XPS)
- 2.3 Near Edge X-ray Absorption Fine Structure Spectroscopy (NEXAFS)
- 2.3.1 Principles
- 2.3.2 Angular dependence: Information on the molecular structure
- 2.3.3 Calculations of NEXAFS cross-sections
- 2.4 Program Packages (VASP, QE)
- 2.5 Technical Parameters
- 3 Structure Formation of Organic Molecules On Metallic and Ionic Surfaces
- 3.1 Diindenoperylene (DIP) Thin Films On Cu(111) Surfaces
- 3.1.1 Introduction
- 3.1.2 Diindenoperylene (DIP) molecules on planar Cu(111) surfaces
- 3.1.3 DIP molecules at step edges
- 3.2 PTCDA on Terraces and at Step Sites of KCl and NaCl
- 3.2.1 PTCDA molecules
- 3.2.2 Previous studies
- 3.2.3 Experimental results
- 3.2.4 PTCDA on KCl and NaCl terraces sites
- 3.2.5 Monolayer of PTCDA on KCl(100) and NaCl(100)
- 3.2.6 PTCDA at step edges
- 3.3 Intermediate Conculsion
- 4 Free-Base Corroles on Ag(111): Multilayer Reference and On-surface Chemical Transformations
- 4.1 Corroles
- 4.2 Multilayers System
- 4.2.1 Free-base 5,10,15-tris(pentafluorophenyl)-corrole (H3TpFPC)
- 4.2.2 XP spectra
- 4.2.3 NEXAFS spectra
- 4.2.4 Intermediate conclusion
- 4.3 On-surface Chemical Transformations
- 5 Summary and Outlook
- A Supplementary Information
- A.1 Saw-tooth model to model the step edges
- A.2 KCl and NaCl properties
- A.3 Metastable states of PTCDA on KCl(100)
- A.4 PTCDA/KCl(100) on Ag(100)
- A.5 Change of diffusion barriers: PTCDA on KCl(100)
- A.6 Metal/Insulator/Organic interfaces
- A.7 Eroded KCl step edges upon molecular adsorption
- A.8 Structure of H3TpFPC corrole in crystalline phase
- A.9 Influence of including the Ag(111) surface within the XAS calculations
- A.10 Influence of rotating the phenyl ring fashion
- A.11 NEXAFS H2TpFPC
- A.12 Corroles as a Nanomechanical Resonator
- A.13 The concept of surface Kondo effect
- A.14 Dehydrogenation ratios in films of different thicknesses
- A.15 Multiple ring-closure reactions: Experimental XP spectra
- A.16 Role of Spin density to initiate Cyclisation Reactions
- B Experimental methods
- C Abbreviations
- D Publications
- E Acknowledgements
- Bibliography