Ab-initio Hartree-Fock study of surface hydroxyl group on lithium oxide

被引：6
|
作者：
Taniguchi, M
Tanaka, S
机构：
来源：
FUSION TECHNOLOGY | 1996年 / 30卷 / 03期
关键词：
D O I：
10.13182/FST96-A11963047
中图分类号：
TL [原子能技术]; O571 [原子核物理学];
学科分类号：
0827 ; 082701 ;
摘要：
Bonding nature of hydrogen isotopes on the surface of Li2O has been studied with the CRYSTAL92, ab-initio Hartree-Fock calculation code for periodic systems. It was found that the exothermic dissociative adsorption of H2O molecule could occur on the relaxed surface. The adsorption energy for the most stable site was 0.438eV per one H2O. The nature of -OH on the surface of Li2O was also analyzed. Calculation results showed that the stretching vibration of O-H is affected by the chemical species around the -OH.
引用
收藏
页码：874 / 878
页数：5
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