Coordination environment and electronic states of an alkali borate crystals

Abstract

DV-Xα molecular orbital calculations were performed for alkali diborate crystals, R2OB2O3(R=Li,Na,K) to investigate the influence of the structural variety on the electronic states and XPS spectra. The dependence of the sort of alkali ions was found in the bond overlap population (BOP) of R-O bonds, and as for B-O bonds,however, the alkali dependence was confirmed neither BOP nor bond length.