Electronic structure of alumina surface

被引：0
|
作者：
Nagy, LT
Micov, M
Benco, L
Liska, M
Mach, P
Tunega, D
机构：
[1] Slovak Acad Sci, Inst Inorgan Chem, SK-84236 Bratislava, Slovakia
[2] Slovak Univ Technol Bratislava, Fac Chem Technol, SK-81237 Bratislava, Slovakia
[3] SAS, Inst Inorgan Chem, Joint Glass Lab, SK-02032 Puchov, Slovakia
[4] Fac Ind Technol, Joint Glass Lab, SK-02032 Puchov, Slovakia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1998年 / 70卷 / 02期
关键词：
alumina; periodic SCF; surface potential;
D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electronic structure of the (001) and (110) alpha-alumina surfaces was determined by periodic Hartree-Fock method in statically relaxed geometries. Both (001) and (110) surfaces generate specific surface states into the energy gap. Significant influence of charge-transfer effect on the surface-adsorbate potential is possible in both cases studied. The inclusion of the exponential part to the standard potential forms was suggested for the description of the interaction potential in such cases. (C) 1998 John Wiley & Sons, Inc.
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收藏
页码：341 / 350
页数：10
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