Electronic States of SiO2-MxOy(MxOy=P2O5, TiO2, ZrO2) Glasses
Electronic States of SiO2-MxOy(MxOy=P2O5, TiO2, ZrO2) Glasses
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SiO2-MxOy(MxOy=P2O5, TiO2, ZrO2) 玻璃的电子态
DOI：
10.2109/jcersj.101.1330
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发表时间：
1993
影响因子：
1.1
通讯作者：
T. Minami
中科院分区：
文献类型：
--
作者：
Y. Kowada;H. Adachi;T. Minami
采用DV-Xα集团方法计算了具有良好钝化能力的SiO2-MxOy（MxOy= P2 O 5，TiO 2和ZrO 2）玻璃的电子态。含有过渡金属氧化物TiO_2和ZrO_2的玻璃的能级结构不同于纯SiO_2和SiO_2-P_2O_5玻璃。在SiO2-P2 O 5、SiO2-TiO 2和SiO2-ZrO 2系统中，扩散到玻璃基体中的氧和钠离子之间的键级比SiO2系统中的大。这种结果可能是这些玻璃钝化能力的起源。
The electronic states of the SiO2-MxOy(MxOy=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.