Ab-initio Hartree-Fock study of surface hydroxyl group on lithium oxide
Journal Article
·
· Fusion Technology
OSTI ID:447367
- Univ. of Tokyo (Japan)
Bonding nature of hydrogen isotopes on the surface of Li{sub 2}O has been studied with the CRYSTAL92, ab-initio Hartree-Fock calculation code for periodic systems. It was found that the exothermic dissociative adsorption of H{sub 2}O molecule could occur on the relaxed surface. The adsorption energy for the most stable site was 0.438eV per one H{sub 2}O. The nature of -OH on the surface of Li{sub 2}O was also analyzed. Calculation results showed that the stretching vibration of O-H is affected by the chemical species around the -OH. 11 refs., 5 figs., 4 tabs.
- OSTI ID:
- 447367
- Report Number(s):
- CONF-9606116--
- Journal Information:
- Fusion Technology, Journal Name: Fusion Technology Journal Issue: 3 Vol. 30; ISSN 0748-1896; ISSN FUSTE8
- Country of Publication:
- United States
- Language:
- English
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