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Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes. / Semenov, S. G.; Bedrina, M. E.; Titov, A. V.

в: Russian Journal of General Chemistry, Том 90, № 4, 01.04.2020, стр. 667-671.

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

Harvard

Semenov, SG, Bedrina, ME & Titov, AV 2020, 'Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes', Russian Journal of General Chemistry, Том. 90, № 4, стр. 667-671. https://doi.org/10.1134/S1070363220040172

APA

Semenov, S. G., Bedrina, M. E., & Titov, A. V. (2020). Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes. Russian Journal of General Chemistry, 90(4), 667-671. https://doi.org/10.1134/S1070363220040172

Vancouver

Semenov SG, Bedrina ME, Titov AV. Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes. Russian Journal of General Chemistry. 2020 Апр. 1;90(4):667-671. https://doi.org/10.1134/S1070363220040172

Author

Semenov, S. G. ; Bedrina, M. E. ; Titov, A. V. / Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes. в: Russian Journal of General Chemistry. 2020 ; Том 90, № 4. стр. 667-671.

BibTeX

@article{15a9ca5793cf4afe9ad9ed1f7be3efd4,
title = "Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes",
abstract = "Abstract: The structural parameters of Eu@C60 isomers and thesquared electron spin <Ŝ2> have been calculatedusing the quantum-chemical DFT (U)PBE0 method with variable quantum numbersMS. The (C2v) isomer (MS = 7/2,<Ŝ2> = 15.76 a. u.) includes a triatomicEuC2 fragment with a degraded C=C bond (2.565 {\AA}),common for two 6-atom cycles. Two (C3v) isomers (MS = 7/2±1,<Ŝ2> = 17.76±7.01 a. u.) include thehexagonal pyramid EuC6. The energies of the isomersdiffer by no more than 0.046 eV. The energy barriers allow pseudo-rotation ofthe molecule. The Eu endo atom increases the reactivity of the carbon shell ofC60 and stabilizes the(Eu@C60)2 nano-dumbbell. The<Ŝ2> values are 56 and 90 a. u. for thestructures of similar energy, (Ci)-(Eu@η2-C60)2and (Ci)-(Eu@η6-C60)2,with Eu∙∙∙Eu distances of 10.35 and 10.08 {\AA}, respectively.",
keywords = "endohedral metallofullerene, europium, high-spin nano-dumbbell, PBE0 functional, structure",
author = "Semenov, {S. G.} and Bedrina, {M. E.} and Titov, {A. V.}",
note = "Publisher Copyright: {\textcopyright} 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",
year = "2020",
month = apr,
day = "1",
doi = "10.1134/S1070363220040172",
language = "English",
volume = "90",
pages = "667--671",
journal = "Russian Journal of General Chemistry",
issn = "1070-3632",
publisher = "МАИК {"}Наука/Интерпериодика{"}",
number = "4",

}

RIS

TY - JOUR

T1 - Modeling the Structure of Endohedral Eu@C60 and (Eu@C60)2 Metallofullerenes

AU - Semenov, S. G.

AU - Bedrina, M. E.

AU - Titov, A. V.

N1 - Publisher Copyright: © 2020, Pleiades Publishing, Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/4/1

Y1 - 2020/4/1

N2 - Abstract: The structural parameters of Eu@C60 isomers and thesquared electron spin <Ŝ2> have been calculatedusing the quantum-chemical DFT (U)PBE0 method with variable quantum numbersMS. The (C2v) isomer (MS = 7/2,<Ŝ2> = 15.76 a. u.) includes a triatomicEuC2 fragment with a degraded C=C bond (2.565 Å),common for two 6-atom cycles. Two (C3v) isomers (MS = 7/2±1,<Ŝ2> = 17.76±7.01 a. u.) include thehexagonal pyramid EuC6. The energies of the isomersdiffer by no more than 0.046 eV. The energy barriers allow pseudo-rotation ofthe molecule. The Eu endo atom increases the reactivity of the carbon shell ofC60 and stabilizes the(Eu@C60)2 nano-dumbbell. The<Ŝ2> values are 56 and 90 a. u. for thestructures of similar energy, (Ci)-(Eu@η2-C60)2and (Ci)-(Eu@η6-C60)2,with Eu∙∙∙Eu distances of 10.35 and 10.08 Å, respectively.

AB - Abstract: The structural parameters of Eu@C60 isomers and thesquared electron spin <Ŝ2> have been calculatedusing the quantum-chemical DFT (U)PBE0 method with variable quantum numbersMS. The (C2v) isomer (MS = 7/2,<Ŝ2> = 15.76 a. u.) includes a triatomicEuC2 fragment with a degraded C=C bond (2.565 Å),common for two 6-atom cycles. Two (C3v) isomers (MS = 7/2±1,<Ŝ2> = 17.76±7.01 a. u.) include thehexagonal pyramid EuC6. The energies of the isomersdiffer by no more than 0.046 eV. The energy barriers allow pseudo-rotation ofthe molecule. The Eu endo atom increases the reactivity of the carbon shell ofC60 and stabilizes the(Eu@C60)2 nano-dumbbell. The<Ŝ2> values are 56 and 90 a. u. for thestructures of similar energy, (Ci)-(Eu@η2-C60)2and (Ci)-(Eu@η6-C60)2,with Eu∙∙∙Eu distances of 10.35 and 10.08 Å, respectively.

KW - endohedral metallofullerene

KW - europium

KW - high-spin nano-dumbbell

KW - PBE0 functional

KW - structure

UR - http://www.scopus.com/inward/record.url?scp=85086709374&partnerID=8YFLogxK

U2 - 10.1134/S1070363220040172

DO - 10.1134/S1070363220040172

M3 - Article

AN - SCOPUS:85086709374

VL - 90

SP - 667

EP - 671

JO - Russian Journal of General Chemistry

JF - Russian Journal of General Chemistry

SN - 1070-3632

IS - 4

ER -

ID: 77915482