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

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

卷:382

Article; Proceedings Paper

Novko, D.¹  Blanco-Rey, M.^1,2  Juaristi, J. I.^1,2,3  Alducin, M.^1,3 

[1] DIPC, Paseo Manuel de Lardizabal 4, Donostia San Sebastian 20018, Spain

[2] Univ Basque Country, Fac Quim, Dept Fis Mat, Apartado 1072, Donostia San Sebastian 20080, Spain

[3] Univ Basque Country, Ctr Fis Mat CFM MPC, CSIC, Paseo Manuel de Lardizabal 5, Donostia San Sebastian 20018, Spain

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

DOI  :  10.1016/j.nimb.2016.02.031

来源: Elsevier

【 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.

【 授权许可】

Free