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Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters. / Semenov, S. G.; Bedrina, M. E.; Klemeshev, V. A.; Titov, A. V.

In: Russian Journal of General Chemistry, Vol. 91, No. 2, 02.2021, p. 241-250.

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

Harvard

Semenov, SG, Bedrina, ME, Klemeshev, VA & Titov, AV 2021, 'Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters', Russian Journal of General Chemistry, vol. 91, no. 2, pp. 241-250. https://doi.org/10.1134/s1070363221020134

APA

Semenov, S. G., Bedrina, M. E., Klemeshev, V. A., & Titov, A. V. (2021). Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters. Russian Journal of General Chemistry, 91(2), 241-250. https://doi.org/10.1134/s1070363221020134

Vancouver

Semenov SG, Bedrina ME, Klemeshev VA, Titov AV. Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters. Russian Journal of General Chemistry. 2021 Feb;91(2):241-250. https://doi.org/10.1134/s1070363221020134

Author

Semenov, S. G. ; Bedrina, M. E. ; Klemeshev, V. A. ; Titov, A. V. / Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters. In: Russian Journal of General Chemistry. 2021 ; Vol. 91, No. 2. pp. 241-250.

BibTeX

@article{0510aed326ae4e22a24b1924a3fa7120,
title = "Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters",
abstract = "Abstract: Clusters (Ih)-(Cd,Hg, Yb)@(Pb12, Sn12), (C5v)-(Ag, Au)@BiPb11,(C5v)-Ag@SbSn11, (D5d)(Ni, Pd,Pt)@Bi2Pb10, (D5d)-Pd@Sb2Sn10,(C3v)-(Pb12,Sn12)·(Pb, Sr, Ba), closo-Bi2Pb10,closo-Bi2Pb4,closo-Sb2Sn4,(Ih)-Bi20,(Ih)-Kr@Bi20, and(Ih)-Ni12Bi20were studied by the DFT PBE0 method. Structures of (Ih)-(Pb,Sr)@(Pb12, Sn12), (Ih)-Ba@Pb12,(D5d)-(He,Ne)@Bi2Pb10, (C3v)-(Pb12,Sn12)∙Yb, (C5v)-(Pb12,Sn12)∙Hg, (Cs)-BiPb11∙(Ag,Au), (Cs)-SbSn11∙Ag,(Cs)-p-Bi2Pb10∙(Ni, Pd,Pt), and (Cs)-p-Sb2Sn10∙Pdclusters are metastable; structures of (Ih)-Ba@Sn12 and(D5d)-(Ar, Kr,Rn)@Bi2Pb10 are unstable. Inthe (Ih)-Ni12Bi20cluster, nickel atoms form η5-bonds with the faces ofthe Bi20 dodecahedron. In the isomers (D4h)- and (C2v)-(Bi, Sb)2(Pb,Sn)4, 6 orbitals of lone electron pairs and 8 bondingthree-center orbitals with populations of 2.00 make up a linearly dependent setof 14 natural orbitals. The oxidation state ΞX isassociated with the populations of orthogonal orbitals located outside the Xatom.",
keywords = "cluster, isomerism, linearly dependent orbitals, oxidation state, stability, structure",
author = "Semenov, {S. G.} and Bedrina, {M. E.} and Klemeshev, {V. A.} and Titov, {A. V.}",
note = "Publisher Copyright: {\textcopyright} 2021, Pleiades Publishing, Ltd. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",
year = "2021",
month = feb,
doi = "10.1134/s1070363221020134",
language = "English",
volume = "91",
pages = "241--250",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "2",

}

RIS

TY - JOUR

T1 - Quantum Chemical Study of X@Bi kPb m, Bi kPb m∙X, X@Sb kSn m, and Sb kSn m∙X Clusters

AU - Semenov, S. G.

AU - Bedrina, M. E.

AU - Klemeshev, V. A.

AU - Titov, A. V.

N1 - Publisher Copyright: © 2021, Pleiades Publishing, Ltd. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/2

Y1 - 2021/2

N2 - Abstract: Clusters (Ih)-(Cd,Hg, Yb)@(Pb12, Sn12), (C5v)-(Ag, Au)@BiPb11,(C5v)-Ag@SbSn11, (D5d)(Ni, Pd,Pt)@Bi2Pb10, (D5d)-Pd@Sb2Sn10,(C3v)-(Pb12,Sn12)·(Pb, Sr, Ba), closo-Bi2Pb10,closo-Bi2Pb4,closo-Sb2Sn4,(Ih)-Bi20,(Ih)-Kr@Bi20, and(Ih)-Ni12Bi20were studied by the DFT PBE0 method. Structures of (Ih)-(Pb,Sr)@(Pb12, Sn12), (Ih)-Ba@Pb12,(D5d)-(He,Ne)@Bi2Pb10, (C3v)-(Pb12,Sn12)∙Yb, (C5v)-(Pb12,Sn12)∙Hg, (Cs)-BiPb11∙(Ag,Au), (Cs)-SbSn11∙Ag,(Cs)-p-Bi2Pb10∙(Ni, Pd,Pt), and (Cs)-p-Sb2Sn10∙Pdclusters are metastable; structures of (Ih)-Ba@Sn12 and(D5d)-(Ar, Kr,Rn)@Bi2Pb10 are unstable. Inthe (Ih)-Ni12Bi20cluster, nickel atoms form η5-bonds with the faces ofthe Bi20 dodecahedron. In the isomers (D4h)- and (C2v)-(Bi, Sb)2(Pb,Sn)4, 6 orbitals of lone electron pairs and 8 bondingthree-center orbitals with populations of 2.00 make up a linearly dependent setof 14 natural orbitals. The oxidation state ΞX isassociated with the populations of orthogonal orbitals located outside the Xatom.

AB - Abstract: Clusters (Ih)-(Cd,Hg, Yb)@(Pb12, Sn12), (C5v)-(Ag, Au)@BiPb11,(C5v)-Ag@SbSn11, (D5d)(Ni, Pd,Pt)@Bi2Pb10, (D5d)-Pd@Sb2Sn10,(C3v)-(Pb12,Sn12)·(Pb, Sr, Ba), closo-Bi2Pb10,closo-Bi2Pb4,closo-Sb2Sn4,(Ih)-Bi20,(Ih)-Kr@Bi20, and(Ih)-Ni12Bi20were studied by the DFT PBE0 method. Structures of (Ih)-(Pb,Sr)@(Pb12, Sn12), (Ih)-Ba@Pb12,(D5d)-(He,Ne)@Bi2Pb10, (C3v)-(Pb12,Sn12)∙Yb, (C5v)-(Pb12,Sn12)∙Hg, (Cs)-BiPb11∙(Ag,Au), (Cs)-SbSn11∙Ag,(Cs)-p-Bi2Pb10∙(Ni, Pd,Pt), and (Cs)-p-Sb2Sn10∙Pdclusters are metastable; structures of (Ih)-Ba@Sn12 and(D5d)-(Ar, Kr,Rn)@Bi2Pb10 are unstable. Inthe (Ih)-Ni12Bi20cluster, nickel atoms form η5-bonds with the faces ofthe Bi20 dodecahedron. In the isomers (D4h)- and (C2v)-(Bi, Sb)2(Pb,Sn)4, 6 orbitals of lone electron pairs and 8 bondingthree-center orbitals with populations of 2.00 make up a linearly dependent setof 14 natural orbitals. The oxidation state ΞX isassociated with the populations of orthogonal orbitals located outside the Xatom.

KW - cluster

KW - isomerism

KW - linearly dependent orbitals

KW - oxidation state

KW - stability

KW - structure

UR - http://www.scopus.com/inward/record.url?scp=85102580502&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/238f14fc-93f1-3613-b83f-1276e5e9dde2/

U2 - 10.1134/s1070363221020134

DO - 10.1134/s1070363221020134

M3 - Article

AN - SCOPUS:85102580502

VL - 91

SP - 241

EP - 250

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 2

ER -

ID: 75539143