Issue 35, 2022

H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Abstract

Molecular dynamics with electronic friction (MDEF) at the level of the local density friction approximation (LDFA) has been applied to describe electronically non-adiabatic energy transfer accompanying H atom collisions with many solid metal surfaces. When implemented with full dimensional potential energy and electron density functions, excellent agreement with experiment is found. Here, we compare the performance of a reduced dimensional MDEF approach involving a simplified description of H atom coupling to phonons to that of full dimensional MDEF calculations known to yield accurate results. Both approaches give remarkably similar results for H atom energy loss distributions with a 300 K W(110) surface. At low surface temperature differences are seen; but, quantities like average energy loss are still accurately reproduced. Both models predict similar conditions under which H atoms that have penetrated into the subsurface regions could be observed in scattering experiments.

Graphical abstract: H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Supplementary files

Article information

Article type
Paper
Submitted
22 Apr 2022
Accepted
20 Aug 2022
First published
25 Aug 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 20813-20819

H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

R. Martin-Barrios, N. Hertl, O. Galparsoro, A. Kandratsenka, A. M. Wodtke and P. Larrégaray, Phys. Chem. Chem. Phys., 2022, 24, 20813 DOI: 10.1039/D2CP01850K

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