Energy loss in gas-surface dynamics: Electron-hole pair and phonon excitation upon adsorbate relaxation

[摘要] We study the effect of electron and phonon degrees of freedom on the relaxation dynamics of adsorption processes in gas-surface systems by using ab initio molecular dynamics that incorporates an electronic friction force (AIMDEF). As representative cases we have chosen three systems with different adsorption energies and adsorbate-to-surface atom mass ratios: Hon Pd(100), Non Ag(111), and N-2 on Fe(110). We show, through inspection of the total energies and trajectories of the hot adsorbates on the surface, that electron-hole (e-h) pair excitations dominate relaxation of the light gas species, while the phonon channel is dominant for the heavy species. In the latter case e-h pairs become more important at the final thermalization stages. (C) 2016 Elsevier B.V. All rights reserved.

[发布日期] 2016-09-01

[效力级别]  Proceedings Paper

[关键词] Energy loss;Electronic friction;Metal surfaces;Hot atoms and molecules;Density functional theory