Substrate-adsorbate coupling in CO-adsorbed copper

Details Substrate-adsorbate coupling in CO-adsorbed copper Substrate-adsorbate coupling in CO-adsorbed copper

1996-09-23

arxiv.org/abs/mtrl-th/9609004v1

Physics

Condensed Matter

Materials Science

LaTeX, 4 pages, 2 figures

Scientific paper

10.1103/PhysRevLett.77.5241

The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of substrate--adsorbate coupling. This coupling is found to have a significant effect on the vibrational modes, particularly the in-plane frustrated translation, which mixes strongly with substrate phonons and broadens into a resonance. The predicted lifetime due to this harmonic decay mechanism is in excellent quantitative agreement with experiment.

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