Quantum chemical study of the structure of glasses based on niobium oxytrifluoride

Authors
Ignatieva, LN Buznik, VM
Citation
Ln. Ignatieva et Vm. Buznik, Quantum chemical study of the structure of glasses based on niobium oxytrifluoride, J STRUCT CH, 41(2), 2000, pp. 212-216
Citations number
20
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
00224766 → ACNP
Volume
41
Issue
2
Year of publication
2000
Pages
212 - 216
Database
ISI
SICI code
0022-4766(200003/04)41:2<212:QCSOTS>2.0.ZU;2-Q
Abstract
DV-X-alpha electronic structure calculations are reported for NbF5, NbF5-, NbOF5-, NbOF52- and for the clusters Nb2O2F93-, NbAl2OF156-, and AlNb2O2F14 5-. The charges, bond orders, and system stability are analyzed. The result s of calculations are used to discuss the structural peculiarities of glass es based oil niobium oxytrifluoride and aluminum trifluoride.