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Eu@C72: Computed Comparable Populations of Two Non-IPR Isomers

Z. Slanina, F. Uhlík, S. Nagase, T. Akasaka, L. Adamowicz, X. Lu,

. 2017 ; 22 (7) : . [pub] 20170624

Language English Country Switzerland

Document type Journal Article

Persistent link   https://www.medvik.cz/link/bmc18010438

Relative concentrations of six isomeric Eu@C 72 -one based on the IPR C 72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon-pentagon junction (symmetries C 2 and C 2 v ), a cage with one heptagon, a cage with two heptagons, and a cage with two pentagon-pentagon fusions-are DFT computed using the Gibbs energy in a broad temperature interval. It is shown that the two non-IPR isomers with one pentagon-pentagon junction prevail at any relevant temperature and exhibit comparable populations. The IPR-satisfying structure is disfavored by both energy and entropy.

References provided by Crossref.org

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$a Slanina, Zdeněk $u State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China. zdeneks@email.arizona.edu.
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$a Relative concentrations of six isomeric Eu@C 72 -one based on the IPR C 72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon-pentagon junction (symmetries C 2 and C 2 v ), a cage with one heptagon, a cage with two heptagons, and a cage with two pentagon-pentagon fusions-are DFT computed using the Gibbs energy in a broad temperature interval. It is shown that the two non-IPR isomers with one pentagon-pentagon junction prevail at any relevant temperature and exhibit comparable populations. The IPR-satisfying structure is disfavored by both energy and entropy.
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$a Uhlík, Filip $u Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Albertov 6, 128 43 Praha 2, Czech Republic. uhlik@sals.natur.cuni.cz.
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$a Nagase, Shigeru $u Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan. nagase@ims.ac.jp.
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$a Akasaka, Takeshi $u State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China. akasaka@tara.tsukuba.ac.jp.
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$a Adamowicz, Ludwik $u Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA. ludwik@email.arizona.edu.
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$a Lu, Xing $u State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China. lux@hust.edu.cn.
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