ELECTRONIC-STRUCTURE OF OXYGEN IN THE DEFECTIVE NICKEL MONOXIDE

被引：0

作者：

LEE, KS ^{[1
]}

KOO, HJ ^{[1
]}

HAM, KH ^{[1
]}

AHN, WS ^{[1
]}

机构：

[1] SONG SIM UNIV, DEPT CHEM, PUCHON 422743, SOUTH KOREA

来源：

BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 1995年 / 16卷 / 02期

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 Gamma 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.

引用

页码：164 / 168

页数：5

共 31 条

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Albright T. A., 1985, ORBITAL INTERACTIONS

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