Promotionsvortrag Physik: Theory and Simulation of Electron Transfer Processes at Molecule-Metal Interfaces

Mrz 21
21. März 2019 13:00 Uhr bis 14:00 Uhr
Raum SR 00.103, Angewandte Physik, Staudtstraße 7, Erlangen

Einladung zum Promotionsvortrag von Frau Veronika Prucker:
„Theory and Simulation of Electron Transfer Processes at Molecule-Metal Interfaces“

Electron transfer is an ubiquitous phenomenon in many processes in physics, chemistry, biology and technology. Among the variety of different types of electron transfer processes, heterogeneous electron transfer in molecular systems at metal or semiconductor surfaces has received particular attention recently, both with respect to the fundamental aspects of charge transfer at the molecule-substrate interface and in the context of applications, e.g. in solar cells or nanoelectronics.
In this talk, different theoretical ab initio approaches to simulate the dynamics of heterogeneous electron transfer processes are presented and applied to molecule-metal interfaces. The theoretical methodology includes a wavefunction approach, a single-particle density matrix approach we have introduced, and the new utilization of Wannier functions in both approaches. All methods are based on a model Hamiltonian parametrized by electronic structure calculations and a partitioning method. The different approaches are applied to simulate heterogeneous electron transfer processes in self-assembled monolayers of organic molecules adsorbed at the Au(111) surface. Our results reveal a significant dependence of the heterogeneous electron transfer dynamics on the orbital symmetry of the donor states and on the molecular and electronic structure of the spacer of the molecules. (Vortrag auf Englisch)

Dem Vortrag schließt sich eine Diskussion von 15 Minuten an. Vortrag und Diskussion sind öffentlich. Diesen Verfahrensteilen folgt ein nicht öffentliches Rigorosum von 45 Minuten.