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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 16, Number 8
BKCSDE 16(8)
August 20, 1995 

A Theoretical Investigation of the CO Adsorption on Cobalt Surfaces: Co(0001), (1010), (1120), and (1012)
Yon-Tae Je*, Audrey L. Companion
Binding characteristics of single CO molecules adsorbed on cobalt surfaces: Co(0001), (1010), (1120), and (1012) were investigated theoreticaly employing the semi-empirical ASED-MO method to help better understand the mechanism of CO dissociation on these cobalt surfaces. On all these surfaces, there were observed gradual increases in optimum C-O and Co-C distances (dC-O and dCo-C) and the consequent decreases in C-O and Co-C bond orders (pC-O and pCo-C), and small increases in binding energy (BE) and relative stability of CO to the surface as the binding site of CO changes from on-top to 2-fold bridge and/or to 3-fold bridge (or hollow) site on a given specific layer, the same trend in most calculation works. For such site change of CO, stretching C-O vibrational frequencies (νC-O) decreased significantly on all cobalt crystal surfaces and the corresponding cobalt-C stretching frequencies (νCo-C) also dropped, but not as strongly as the νC-O. For example, from a CO on the (0001), νC-O decreases from 1969-1992 cm-1 for on-top to 1693-1763 cm-1 for 2-fold bridge and then to 1560-1635 cm-1 for 3-fold hollow site CO species and their >νCo-C declines from 569-590 cm-1 to 472-508 cm-1 and then to 470-482 cm-1. In addition, atomic C-Co stretching frequencies were computed as a possible aid in a future experiment.
729 - 736
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