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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 16, Number 2
BKCSDE 16(2)
February 20, 1995 

Electronic Structure of Oxygen in the Defective Nickel Monoxide
Kwang-Soon Lee*, Hyun-Joo Koo, Kyoung-Hee Ham, Woon-Sun Ahn
The band structure of nickel monoxide having a cation defect rock salt structure is calculated by means of the tight-binding extended Huckel method. The calculation is also made for the net charge, the DOS, the COOP, the electron density of the constituent atoms, and the O 1s binding energy shift when one of the adjacent nickel atoms is defected. It is found that the band gap near the Γ direction on the Brillouin zone is about 0.2 eV, and that all of the properties calculated including the electronic structure of the oxygen atom are more effectively affected by the surface defect than the inside one. The core O 1s binding energy shift is calculated by the use of valence potential method and the results are very satisfactory in comparison with the XPS experimental findings.
164 - 168
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