ArticlePhysical chemistry chemical physics : PCCP2022
H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.
Article in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory.The journal of physical chemistry letters · 2024Article
- Vibrational energy transfer in collisions of molecules with metal surfaces.Physical chemistry chemical physics : PCCP · 2024Review
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6 authors.
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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.
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