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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

O 92.5: Vortrag

Donnerstag, 20. März 2025, 16:00–16:15, H25

Electronic Coupling on Surfaces from First-Principles: Chemisorped Systems — •Simiam Ghan and Jens Nørskov — Technical University of Denmark DTU

We use density-functional theory to calculate the electronic coupling matrix elements between adsorbates and surfaces, applying a recently developed diabatization method[1] to fully chemisorped systems. The scheme is demonstrated by calculating ultrafast electron transfer lifetimes within a Fermi golden rule framework, which compares favorably to core-hole-clock measurements for systems including Black Phosphorous, S/Ru(0001) and CO/Ru(0001). We thereby demonstrate the suitability of diabatization schemes for the description of coupling in chemisorped systems, enabling an advantageous interpretation of the electron transfer process. We discuss prospects for the use of first-principles coupling matrix elements to describe other surface phenomena, such as chemisorption and heterogenous catalysis, e.g. within Newns-Anderson models.

[1] S. Ghan et al., J. Chem. Phys. 158, 234103 (2023).

Keywords: Density Functional Theory DFT; Newns-Anderson Model; Electronic coupling; Ultrafast Dynamics; Electron Transfer