Energy loss of atoms at metal surfaces due to electron-hole pair excitations: first-principles theory of "chemicurrents"

A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an ab initio approach that obtains a position-dependent friction coefficient for an adsorbate moving near a metal surface from a to...

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Bibliographic Details
Published in:Physical review letters 2002-04, Vol.88 (16), p.166802-166802, Article 166802
Main Authors: Trail, J R, Graham, M C, Bird, D M, Persson, M, Holloway, S
Format: Article
Language:English
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Summary:A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an ab initio approach that obtains a position-dependent friction coefficient for an adsorbate moving near a metal surface from a total energy pseudopotential calculation. A semiclassical forced oscillator model is constructed to describe excitation of the electron gas due to the incident molecule. This approach is applied to H and D atoms incident on a Cu(111) surface, and we obtain theoretical estimates of the "chemicurrents" measured by Nienhaus et al. [Phys. Rev. Lett. 82, 446 (1999)] for these atoms incident on the surface of a Schottky diode.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.88.166802