Electronic States of SiO₂-M_xO_y(M_xO_y=P₂O₅, TiO₂, ZrO₂) Glasses

Abstract

The electronic states of the SiO₂-M_xO_y(M_xO_y=P₂O₅, TiO₂ and ZrO₂) glasses, which have good passivation ability, were calculated by the DV-Xα cluster method. The energy level structure of glasses containing the transition metal oxides, TiO₂ and ZrO₂, is different from that of pure SiO₂ and SiO₂-P₂O₅ glasses. The bond order between oxygen and sodium ion diffusing to the glass matrix in the systems SiO₂-P₂O₅, SiO₂-TiO₂ and SiO₂-ZrO₂ is larger than that in SiO₂ glass. Such a result is probably the origin of the passivation ability of these glasses.