Time-dependent density-functional molecular-dynamics study of the isotope effect in chemicurrents
The energy dissipation into electron-hole pairs has been simulated ab initio within time-dependent density-functional theory for spin-unpolarized hydrogen atoms interacting with the Al on-top site at the Al(1 1 1) surface. The electron-hole pair excitation spectra are characterized by an approximate...
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Veröffentlicht in: | Surface science 2006-12, Vol.600 (23), p.5068-5073 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | The energy dissipation into electron-hole pairs has been simulated
ab initio within time-dependent density-functional theory for spin-unpolarized hydrogen atoms interacting with the Al on-top site at the Al(1
1
1) surface. The electron-hole pair excitation spectra are characterized by an approximately exponentially decaying tail of the electron energy distribution. It is shown that both the energy dissipated into electron-hole pairs and the excitation spectra, and hence the chemicurrent yield, show an isotope dependence identical to what expected from the linear friction ansatz and the forced oscillator model. |
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ISSN: | 0039-6028 1879-2758 |
DOI: | 10.1016/j.susc.2006.08.034 |