Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 Anions

S. G. Semenov, M. E. Bedrina, V. A. Klemeshev, A. V. Titov

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2 Scopus citations

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.

Original languageEnglish
Pages (from-to)622-625
Number of pages4
JournalRussian Journal of General Chemistry
Volume88
Issue number4
DOIs
StatePublished - 1 Apr 2018

Scopus subject areas

  • Chemistry(all)

Keywords

  • DFT methods
  • niobium
  • oxide cluster
  • spin delocalization
  • tantalum
  • DENSITY
  • CAGES
  • VIBRATIONAL SPECTROSCOPY
  • EXCHANGE
  • MOLECULES

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