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O: Fachverband Oberflächenphysik
O 46: Electron-Driven Processes at Surfaces and Interfaces
O 46.2: Talk
Wednesday, March 29, 2023, 10:45–11:00, CHE 91
Simulations of H atom scattering from p(2×2) O/Pt(111) surface with orbital-dependent friction — •Connor L. Box1, Nils Hertl1, and Reinhard J. Maurer1,2 — 1Department of Chemistry, University of Warwick, United Kingdom — 2Department of Physics, University of Warwick, United Kingdom
The experimentally recorded nonadiabatic energy loss that occurs during H atom scattering from a range of clean metal surfaces is well reproduced by the molecular dynamics with electronic friction method using effective medium theory for the potential energy surface and the local-density friction approximation for the electronic friction. [1] However, it was recently reported that this method is not capable of reproducing the inelastic scattering of H atoms on the oxygen-covered Pt(111) surface. [2] We present inelastic scattering energy loss distributions for this system with an efficient ML representation of the orbital-dependent friction coefficients calculated using linear response theory based upon density functional theory. This approach additionally accounts for the anisotropy of the electronic friction tensor and the effect of the oxygen adatom on the surface electronic structure. [1] Dorenkamp et al, JCP, 2018 [2] Lecroart et al, JCP, 2021