The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
-
T. Yamanaka
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.
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
Articles in the same Issue
- Determination of conduction paths of semiconducting electrons by bond-valence calculations
- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
- Mixed alkali systems: Dietzels theorem, X-ray structure, hygroscopicity, and 29-Si MAS NMR of NaRbSi2O5 and NaCsSi2O5
- MgAl2O4 synthetic spinel: cation and vacancy distribution as a function of temperature, from in situ neutron powder diffraction
- Structure and spectroscopic properties of hydrogencarbonate containing alumosilicate sodalite and cancrinite
- The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
- X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
- Metallradien und Ionenradien
- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
Articles in the same Issue
- Determination of conduction paths of semiconducting electrons by bond-valence calculations
- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
- Mixed alkali systems: Dietzels theorem, X-ray structure, hygroscopicity, and 29-Si MAS NMR of NaRbSi2O5 and NaCsSi2O5
- MgAl2O4 synthetic spinel: cation and vacancy distribution as a function of temperature, from in situ neutron powder diffraction
- Structure and spectroscopic properties of hydrogencarbonate containing alumosilicate sodalite and cancrinite
- The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
- X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
- Metallradien und Ionenradien
- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
