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Physical Review B
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Physical Review B
Article . 2015 . Peer-reviewed
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Ab initiomolecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces

Authors: Novko, Dino; Blanco-Rey, María; Juaristi Oliden, Joseba Iñaki; Alducin Ochoa, Maite;

Ab initiomolecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces

Abstract

The relaxation dynamics of hot H, N, and N_2 on Pd(100), Ag(111), and Fe(110), respectively, is studied by means of ab initio molecular dynamics with electronic friction. This method is adapted here to account for the electron density changes caused by lattice vibrations, thus treating on an equal footing both electron-hole (e−h) pair and phonon excitations. We find that even if the latter increasingly dominate the heavier is the hot species, the contribution of e−h pairs is by no means negligible in these cases because it gains relevance at the last stage of the relaxation process. The quantitative details of energy dissipation depend on the interplay of the potential energy surface, electronic structure, and kinetic factors.

Country
Croatia
Keywords

ab initio molecular dynamics, electronic friction, ab initio molecular dynamics, electronic friction

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
views
OpenAIRE UsageCountsViews provided by UsageCounts
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77
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44
124
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