Substrate-adsorbate coupling in CO-adsorbed copper

Preprint

23 September 1996

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.mtrl-th/9609004

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.

Keywords

DENSITY FUNCTIONAL THEORY
VIBRATIONAL PROPERTIES
SUBSTRATE ADSORBATE
PREDICTED LIFETIME
ADSORBATE COUPLING
COUPLING
PHONONS
COPPER

All Related Versions

Version 1, 1996-09-23, ArXiv
Published version: Physical Review Letters, 77 (26), 5241.

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