Article ID Journal Published Year Pages File Type
1679506 Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 2016 6 Pages PDF
Abstract

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: H on Pd(1 0 0), N on Ag(1 1 1), and N2N2 on Fe(1 1 0). 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.

Related Topics
Physical Sciences and Engineering Materials Science Surfaces, Coatings and Films
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