DOI: 10.1063/1.1788658. Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster

Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster

10.1063/1.1788658

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Gas-phase hydrogen atoms are accelerated towards metallic surfaces in their vicinity. As it approaches the surface, the velocity of an atom increases and this motion excites the metallic electrons, causing energy loss to the atom. This dissipative dynamics is frequently described as atomic motion under friction, where the friction coefficient is obtained from ab initio calculations assuming a weak interaction and slow atom. This paper tests the aforementioned approach by comparing to a real-time Ehrenfest molecular dynamics simulation of such a process. The electrons are treated realistically using standard approximations to time-dependent density functional theory. We find indeed that the electronic excitations produce a frictionlike force on the atom. However, the friction coefficient strongly depends on the direction of the motion of the atom: it is large when the atom is moving towards the cluster and much smaller when the atom is moving away. It is concluded that a revision of the model for energy dissipation at metallic surfaces, at least for clusters, may be necessary.

Bibliography

Baer, R., & Siam, N. (2004). Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster. The Journal of Chemical Physics, 121(13), 6341â6345.

Authors 2

Roi Baer (first)
Nidal Siam (additional)

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Dates

Type	When
Created	20 years, 11 months ago (Sept. 27, 2004, 6:03 p.m.)
Deposited	1 year, 7 months ago (Feb. 6, 2024, 5:07 a.m.)
Indexed	1 year, 2 months ago (June 11, 2024, 1:55 p.m.)
Issued	20 years, 11 months ago (Oct. 1, 2004)
Published	20 years, 11 months ago (Oct. 1, 2004)
Published Print	20 years, 11 months ago (Oct. 1, 2004)

Funders 0

None

BibTeX

@article{Baer_2004, title={Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1788658}, DOI={10.1063/1.1788658}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Baer, Roi and Siam, Nidal}, year={2004}, month=oct, pages={6341–6345} }

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