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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 12
BKCSDE 15(12)
December 20, 1994 

MO Calculation for the Dissociative Adsorption of Oxygen Molecule on Ni44(111) Model Surface
Kwang Soon Lee, Hyun Joo Koo, Woon Sun Ahn*
The interaction of oxygen molecule with Ni44(111) model surface to which the molecule approaches is studied by calculating the relevant DOS and COOP with the tight-binding EHT method. It is found that the dissociative adsorption of oxygen takes place as a result of electron transfer from the Ni dπ orbital to the antibonding 1πg orbital of the oxygen molecule. This finding is noteworthy to contrast with the case of Ni(100) surface in which the electron transfer takes place from the Ni dδ orbital of the nickel surface.
1093 - 1097
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