Title
Energetics of CO on stepped and kinked Cu surfaces: A comparative theoretical study
Abbreviated Journal Title
Phys. Rev. B
Keywords
GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; WAVE; BASIS-SET; CARBON-MONOXIDE; METAL-SURFACES; VIBRATIONAL PROPERTIES; ATOM; SCATTERING; ADSORPTION; CU(100); MOLECULES; Physics, Condensed Matter
Abstract
Our ab initio calculations of CO adsorption on several low and high Miller index surfaces of Cu show that the adsorption energy increases as the coordination of the adsorption site decreases from 9 to 6, in qualitative agreement with experimental observations. On each surface the adsorption energy is also found to decrease with increase in coverage, although the decrement is not uniform. Calculated vibrational properties show an increase in the frequency of the metal-C mode with decrease in coordination, but no such effect is found for the frequency of the CO stretch mode. Examination of the surface electronic structure shows CO adsorption to have a strong effect on the local density of state of the substrate atoms. We also report calculated energetics of CO diffusion on Cu(111) and Cu(211).
Journal Title
Physical Review B
Volume
74
Issue/Number
15
Publication Date
1-1-2006
Document Type
Article
Language
English
First Page
9
WOS Identifier
ISSN
1098-0121
Recommended Citation
"Energetics of CO on stepped and kinked Cu surfaces: A comparative theoretical study" (2006). Faculty Bibliography 2000s. 6425.
https://stars.library.ucf.edu/facultybib2000/6425
Comments
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