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- Title
Quantum Chemical Study of Niobium and Tantalum M<sub>4</sub>O<sub>10</sub> Oxide Clusters and M<sub>4</sub>O<sub>10</sub><sup>-</sup> Anions.
- Authors
Semenov, S. G.; Bedrina, M. E.; Klemeshev, V. A.; Titov, A. V.
- Abstract
Structural parameters and vibrational frequencies of the clusters (Td)-Nb4O10, (C3v)-TaNb3O10, (D2d)-Nb4O10-, and (Cs)-TaNb3O10- were calculated. According to the (U)DFT/SDD calculations with BLYP, B3LYP, and PBE0 functionals magnetization of the anion (D2d)-Nb4O10- is distributed equally among four niobium atoms. In the anion (Cs)-TaNb3O10- unpaired electron presumably occupies niobium atoms. The distinction in contributions from Nb atoms in the magnetization of the tantalum-containing cluster grows with the exchange component of the DFT functional in the series of functionals BLYP < B3LYP < PBE0 < UHF.
- Subjects
QUANTUM chemistry; ANIONS; MOLECULAR clusters; NIOBIUM oxide; TANTALUM oxide; DENSITY functional theory; MAGNETIZATION
- Publication
Russian Journal of General Chemistry, 2018, Vol 88, Issue 4, p622
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363218040023