QUANTUM CHEMICAL CALCULATION ON THE INTERACTION OF HYDROGEN ISOTOPES WITH MATERIALS FOR ENERGY SYSTEM

摘要

A series of our quantum chemical study on the interaction of hydrogen isotopes with defects in Li2O was reported. Three kinds of F-ccnters and lithium vacancy were considered. Stable positions of -OH in Li2O lattice with defects were calculated and the determined structures were well analyzed from the viewpoint of electron transfer between a proton and defects. In addition to the energetic analyses, a vibrational frequency of O-H in LiOH was calculated. The present study affords new approach to elucidate behavior of hydrogen isotopes in the ceramic breeder materials.