Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)
- Department of Chemistry, Yale University, New Haven, Connecticut 06511 (United States)
- Department of Chemistry, University of California, Berkeley, California 94720 (United States)
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
To assess the importance of coupling to electron-hole pair (ehp) excitations for molecular sticking, scattering, and diffusion dynamics at metal surfaces, simulations of the CO/Cu(100) system were performed using the {open_quotes}molecular dynamics with electronic frictions{close_quotes} method. Over a range of incident translational energies, energy losses to ehp excitations produce a moderate increase in sticking probability and account for 5{percent}{endash}10{percent} of initial translational energy in scattered molecules, significantly less than phonon losses. Vibrational excitation and deexcitation of scattered molecules, while remaining a minor pathway for energy flow, is strongly affected by the inclusion of ehp excitations. Finally, although equilibrium diffusion constants are unaffected by the inclusion of coupling to ehp, it causes a significant quenching of transient mobility following adsorption of translationally hot molecules. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 641515
- Journal Information:
- Journal of Chemical Physics, Vol. 109, Issue 9; Other Information: PBD: Sep 1998
- Country of Publication:
- United States
- Language:
- English
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