Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)

Journal Article · Tue Sep 01 04:00:00 EDT 1998 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.476960· OSTI ID:641515

Kindt, J T; Tully, J C ^[1]; Head-Gordon, M ^[2]; Gomez, M A ^[3]

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1. Department of Chemistry, Yale University, New Haven, Connecticut 06511 (United States)
2. Department of Chemistry, University of California, Berkeley, California 94720 (United States)
3. 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, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 109; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ADSORBENTS
ADSORPTION
CARBON MONOXIDE
COPPER
DIFFUSION
ELECTRON-HOLE COUPLING
EXCITATION
MOLECULAR DYNAMICS METHOD
SCATTERING
SIMULATION
VIBRATIONAL STATES