Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84
Тип публикации: Journal Article
Дата публикации: 2008-03-12
scimago Q3
wos Q2
БС2
SJR: 0.384
CiteScore: 4.8
Impact factor: 2.0
ISSN: 00207608, 1097461X
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Краткое описание
Three isomers 23 (D2d ), 1( D 2), and 20 (Td) of fullerene C84 have been investigated by PM3, HF/6-31G*, and DFT methods with B3LYP functional at the 6-31G and 6-31G* levels. In this article we reveal for the first time that some distortion of hexagon (pentagon), measured as its maximal dihedral angles, caused by local molecular strains may serve as a new criterion of stability of fullerenes with closed shell. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 1334 -1339, 2008
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Khamatgalimov A., Luzhetskii A. V., Kovalenko V. I. Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84 // International Journal of Quantum Chemistry. 2008. Vol. 108. No. 8. pp. 1334-1339.
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Khamatgalimov A., Luzhetskii A. V., Kovalenko V. I. Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84 // International Journal of Quantum Chemistry. 2008. Vol. 108. No. 8. pp. 1334-1339.
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TY - JOUR
DO - 10.1002/qua.21638
UR - https://doi.org/10.1002/qua.21638
TI - Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84
T2 - International Journal of Quantum Chemistry
AU - Khamatgalimov, A.R
AU - Luzhetskii, Andrey V
AU - Kovalenko, Valeri I
PY - 2008
DA - 2008/03/12
PB - Wiley
SP - 1334-1339
IS - 8
VL - 108
SN - 0020-7608
SN - 1097-461X
ER -
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@article{2008_Khamatgalimov,
author = {A.R Khamatgalimov and Andrey V Luzhetskii and Valeri I Kovalenko},
title = {Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84},
journal = {International Journal of Quantum Chemistry},
year = {2008},
volume = {108},
publisher = {Wiley},
month = {mar},
url = {https://doi.org/10.1002/qua.21638},
number = {8},
pages = {1334--1339},
doi = {10.1002/qua.21638}
}
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Khamatgalimov, A.R, et al. “Unusual pentagon and hexagon geometry of three isomers (no 1, 20, and 23) of fullerene C84.” International Journal of Quantum Chemistry, vol. 108, no. 8, Mar. 2008, pp. 1334-1339. https://doi.org/10.1002/qua.21638.
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