The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
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通过分子轨道计算研究金红石型SiO2、GeO2和SnO2的键特性
DOI：
10.1524/zkri.2000.215.7.419
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发表时间：
2000
期刊：
影响因子：
--
通讯作者：
T. Tsuchiya
中科院分区：
文献类型：
--
作者：
T. Yamanaka;J. Mimaki;T. Tsuchiya
采用离散变分Xα方法对SiO2、GeO2和SnO2的成键性质进行了研究。随着原子序数的增加，阳离子的键重叠布居数和d轨道布居数减少。电子电荷的形变密度图显示了电子在原子间区域的聚集，在SiO2中电子聚集最多。计算的态密度表明SiO2的成键特征比GeO2和SnO2更共价。从d电子的激发态密度可以推测，Si的3d激发态与SiO2共价键的成键性质有关。
Molecular orbital calculations using descrete-variational Xα method were carried out in order to investigate the bond nature of SiO2, GeO2 and SnO2. The bond overlap populations and the d-orbital populations of cations were decreased with increasing the atomic number. The deformation density maps of electronic charge show the accumulation of electron in interatomic region which is most dominant in SiO2. The calculated density of states indicates that the bond character of SiO2 is more covalent than that of GeO2 and SnO2. From the excited d-electron partial density of states, it is inferred that the Si excited-3d has some connection with the bond nature of SiO2 covalency.