FandMcenters in alkali halides: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory

Abstract

I thank all my colleagues at the Mulliken center and the Bredow workgroup for the cordial and inspiring working atmosphere. Foremost, my thanks go to Manuel Hochheim for inspiring the topic of this thesis, to Sebastian Ehlert and Hagen Neugebauer for all the interesting discussions throughout my studies and my doctorate, and to my office partner Benjamin Grimm for the insightful conversations. I also want to thank Michael Chernishov, Sakyo Ochi, and Julia-Christin Denke for the interesting discussions and exchange during their bachelor and master theses. Furthermore, I thank Claudia Kronz for the administrative support during my Ph.D. studies.I thank the Studienstiftung des deutschen Volkes for their financial and non-material support for my thesis, Dieter Meschede as my tutor at the Studienstiftung, as well as Vit Kortus and all participants of the 2022 writing workshop by the Studienstiftung for the fruitful exchange and encouraging atmosphere that helped me in writing this thesis. Moreover, I thank the Choralschola of St. Cyprian, the choir of the Collegium Musicum Bonn, the Kammerchor der Universität Bonn, and especially the Vokalensemble of the Collegium Musicum Bonn for providing a musical balance for my studies in Bonn and so many unforgettable concerts and experiences.Finally, I thank my family for their tremendous support over all the years, for always encouraging me and having my back.

Methanol Synthesis on Copper-Doped F Centers

“…25−27 We used the PBE functional 28 to calculate the energetic properties of our models, which as a computationally efficient GGA functional provides a comparable charge transfer behavior as self-consistent hybrid functionals for various defective alkali halide surfaces. 22,23,27 For calculating kinetic properties such as reaction paths and activation barriers, we used the nudged elastic band method. 29 Electronic energies are augmented with thermal corrections from local frequency calculations to obtain the Gibbs free energy in order to account for rate and equilibrium constants.…”

“…The methodology applied in this work is based on our previous theoretical investigations. − We used the PBE functional to calculate the energetic properties of our models, which as a computationally efficient GGA functional provides a comparable charge transfer behavior as self-consistent hybrid functionals for various defective alkali halide surfaces. ,, For calculating kinetic properties such as reaction paths and activation barriers, we used the nudged elastic band method …”