Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O10– Anions
- Авторы: Semenov S.1, Bedrina M.2, Klemeshev V.2, Titov A.1
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Учреждения:
- B.P. Konstantinov Petersburg Institute of Nuclear Physics, “Kurchatov Institute” National Research Center
- St. Petersburg State University
- Выпуск: Том 88, № 4 (2018)
- Страницы: 622-625
- Раздел: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222116
- DOI: https://doi.org/10.1134/S1070363218040023
- ID: 222116
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Аннотация
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.
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Об авторах
S. Semenov
B.P. Konstantinov Petersburg Institute of Nuclear Physics, “Kurchatov Institute” National Research Center
Автор, ответственный за переписку.
Email: ssemenow7@yandex.ru
Россия, Gatchina, St. Petersburg, 188300
M. Bedrina
St. Petersburg State University
Email: ssemenow7@yandex.ru
Россия, St. Petersburg
V. Klemeshev
St. Petersburg State University
Email: ssemenow7@yandex.ru
Россия, St. Petersburg
A. Titov
B.P. Konstantinov Petersburg Institute of Nuclear Physics, “Kurchatov Institute” National Research Center
Email: ssemenow7@yandex.ru
Россия, Gatchina, St. Petersburg, 188300