DOI: 10.1063/1.476960. Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)

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

10.1063/1.476960

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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 “molecular dynamics with electronic frictions” method. Over a range of incident translational energies, energy losses to ehp excitations produce a moderate increase in sticking probability and account for 5%–10% 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.

Bibliography

Kindt, J. T., Tully, J. C., Head-Gordon, M., & Gomez, M. A. (1998). Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100). The Journal of Chemical Physics, 109(9), 3629â3636.

Authors 4

James T. Kindt (first)
John C. Tully (additional)
Martin Head-Gordon (additional)
Maria A. Gomez (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:17 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 7:43 a.m.)
Indexed	1 year, 1 month ago (July 2, 2024, 7:10 a.m.)
Issued	26 years, 11 months ago (Sept. 1, 1998)
Published	26 years, 11 months ago (Sept. 1, 1998)
Published Print	26 years, 11 months ago (Sept. 1, 1998)

Funders 0

None

BibTeX

@article{Kindt_1998, title={Electron-hole pair contributions to scattering, sticking, and surface diffusion: CO on Cu(100)}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476960}, DOI={10.1063/1.476960}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kindt, James T. and Tully, John C. and Head-Gordon, Martin and Gomez, Maria A.}, year={1998}, month=sep, pages={3629–3636} }

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