AB-INITIO HARTREE-FOCK STUDY OF SURFACE HYDROXYL GROUP ON LITHIUM-OXIDE

Bonding nature of hydrogen isotopes on the surface of Li2O has been st udied with the CRYSTAL92, ab-initio Hartree-Fock calculation code for periodic systems. It was found that the exothermic dissociative adsorp tion of H2O molecule could occur on the relaxed surface. The adsorptio n 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 s howed that the stretching vibration of O-H is affected by the chemical species around the -OH.