First of all, I would like to thank Prof. Dr. Alec M. Wodtke for giving me the opportunity to work on a very interesting project and his advice over the last years. My deep gratitude goes to Dr. Alexander Kandratsenka for his help regarding all the problems I had especially over the last year, and his patient explanations of all questions I had. Moreover, I thank him for showing me the light at the end of the tunnel when I did not see it. I thank Prof. Dr. Dirk Schwarzer for his fruitful input during the meetings of my advisory committee.I thank all the members of the Wodtke group for their warm welcome, the excellent atmosphere, and the (often funny) discussion after lunch.For their never ending support of my efforts and their belief in me I am grateful to my whole family.My special thanks go to Georgina A. Harrison, Inge Dreger, Dr. Theresa Schweizer, Alexander Kellmann, and Nils Hertl for their efforts in the proof-reading and their comments on the text.Finally, I thank Nele Niesse for exercises to keep myself fit during the writing phase and David Nolte for his lessons in music and our encouraging talks.
ContentsAcronyms XV 10 Discussion 155 Bibliography XVII A Appendix XXV A.1 Example input files for VASP XXV A.1.1 Input files for an AIMD simulation of CO(v=17) in vacuum XXV A.1.2 Input files for an energy grid calculation for NO/Au(111) XXV A.2 Example input files for FHI-aims XXX A.2.1 Input files for an AIMD simulation of CO(v=17)/Ag(111) XXX A.2.2 Input files for a MEP calculation XXX A.3 geometry.in-files for CO on NaCl(100) XXXVII IX VEBE vertical electron binding energy XC exchange-correlation XVI