Standard

Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions. / Semenov, S. G.; Bedrina, M. E.; Klemeshev, V. A.; Titov, A. V.

In: Russian Journal of General Chemistry, Vol. 88, No. 4, 01.04.2018, p. 622-625.

Research output: Contribution to journal › Article › peer-review

Harvard

Semenov, SG, Bedrina, ME, Klemeshev, VA & Titov, AV 2018, 'Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions', Russian Journal of General Chemistry, vol. 88, no. 4, pp. 622-625. https://doi.org/10.1134/S1070363218040023

APA

Semenov, S. G., Bedrina, M. E., Klemeshev, V. A., & Titov, A. V. (2018). Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions. Russian Journal of General Chemistry, 88(4), 622-625. https://doi.org/10.1134/S1070363218040023

Vancouver

Semenov SG, Bedrina ME, Klemeshev VA, Titov AV. Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions. Russian Journal of General Chemistry. 2018 Apr 1;88(4):622-625. https://doi.org/10.1134/S1070363218040023

Author

Semenov, S. G. ; Bedrina, M. E. ; Klemeshev, V. A. ; Titov, A. V. / Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions. In: Russian Journal of General Chemistry. 2018 ; Vol. 88, No. 4. pp. 622-625.

BibTeX

@article{51a88cad59ce404d9662bc3f765775f8,
title = "Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions",
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.",
keywords = "DFT methods, niobium, oxide cluster, spin delocalization, tantalum, DENSITY, CAGES, VIBRATIONAL SPECTROSCOPY, EXCHANGE, MOLECULES",
author = "Semenov, {S. G.} and Bedrina, {M. E.} and Klemeshev, {V. A.} and Titov, {A. V.}",
year = "2018",
month = apr,
day = "1",
doi = "10.1134/S1070363218040023",
language = "English",
volume = "88",
pages = "622--625",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "4",

}

RIS

TY - JOUR

T1 - Quantum Chemical Study of Niobium and Tantalum M4O10 Oxide Clusters and M4O 10 – Anions

AU - Semenov, S. G.

AU - Bedrina, M. E.

AU - Klemeshev, V. A.

AU - Titov, A. V.

PY - 2018/4/1

Y1 - 2018/4/1

N2 - 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.

AB - 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.

KW - DFT methods

KW - niobium

KW - oxide cluster

KW - spin delocalization

KW - tantalum

KW - DENSITY

KW - CAGES

KW - VIBRATIONAL SPECTROSCOPY

KW - EXCHANGE

KW - MOLECULES

UR - http://www.scopus.com/inward/record.url?scp=85048300545&partnerID=8YFLogxK

U2 - 10.1134/S1070363218040023

DO - 10.1134/S1070363218040023

M3 - Article

AN - SCOPUS:85048300545

VL - 88

SP - 622

EP - 625

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -

ID: 36235859