Ab-Initio Hartree-Fock Study of Surface Hydroxyl Group on Lithium Oxide

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.