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

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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.

в: Russian Journal of General Chemistry, Том 88, № 4, 01.04.2018, стр. 622-625.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

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