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.

SUBMITTER: Martin-Barrios R 

PROVIDER: S-EPMC9472596 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature