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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 2
BKCSDE 15(2)
February 20, 1994 

MO Calcultion for the Oxygen Interacting with Ni24(100) Model Surface
Kwang-Soon Lee, Hyun-Joo Koo, Yoon Chang Park, Woon-Sun Ahn*
The DOS, COOP and O 1s binding energy are calculated for Ni24(100) model surface with oxygen adsorbed on it. The calculation is made with PC/386 using the program obtained by converting EHMACC(VAX version) into PC version. The calculation shows the dissociative adsorption of oxygen molecule, of which the main cause is attributed to the transfer of the dπ and dδ electrons of Ni to the antibonding lπg of oxygen molecule. The O ls shift on the adsorption is calculated using the valence potential method, and the results agree fairly good with the experimental values.
139 - 145
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