Substrate-Adsorbate Coupling in CO-Adsorbed Copper

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Abstract
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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