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
Hauptverfasser:	Lindenblatt, M., Pehlke, E.
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminum Chemisorption Computer simulations Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Energy dissipation Exact sciences and technology Hydrogen atom Molecular dynamics Physics Time-dependent density functional calculations
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