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

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.The authors acknowledge the support of the French Embassy in Cuba, the University of Bordeaux, the CNRS, the Erasmus Mundus programme for funding and ISM and University of Bordeaux for providing computing resources. This work was conducted in the scope of the transborder joint Laboratory QuantumChemPhys: Theoretical Chemistry and Physics at the Quantum Scale (ANR-10-IDEX-03-02). This work was partly performed in the framework of the Elementary Dynamical Processes at Model Catalytic Surfaces (EDPMCS) Experiment, a part of the Molecular Physics at Interfaces Initiative at the Dalian Coherent Light Source. NH, AK and AMW acknowledge support for this project from the Max Planck Society Central Funds, the international partnership program of the Chinese Academy of Science (No. 121421KYSB20170012) as well as the Max Planck Institute for Multidisciplinary Sciences and the Georg-August University of Goettingen. We further acknowledge support from the Deutsche Forschungsgemeinschaft under Grant number 217133147, which is part of the Collaborative research Center 1073 operating Project A04. AK acknowledges European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 833404). OG acknowledges financial support by the Spanish Ministerio de Ciencia e Innovacion [Grant No. PID2019-107396GB-I00/AEI/10.13039/501100011033]