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Fullerenes, Nanotubes and Carbon Nanostructures Volume 27, 2019 - Issue 9
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Original Articles

Calculations of the relative populations of Lu@C82 isomers

Zdeněk SlaninaState Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan, China; Correspondence[email protected]
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,
Filip UhlíkDepartment of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Czech Republic; View further author information
,
Wangqiang ShenState Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan, China; View further author information
,
Takeshi AkasakaState Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan, China; View further author information
,
Xing LuState Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan, China; View further author information
&
Ludwik AdamowiczDepartment of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona, USAView further author information
Pages 710-714 | Received 07 Jun 2019, Accepted 15 Jun 2019, Published online: 01 Jul 2019
 
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Abstract

Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G*∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observations, the major isomer has the C2v;9 cage.

Additional information

Funding

The research has been supported by the National Thousand Talents Program of China, the NSFC (21171061 & 51472095), and the Program for Changjiang Scholars and Innovative Research Team in University (IRT1014); by the Charles University Center of Advanced Materials/CUCAM (CZ.02.1.01/0.0/0.0/15_003/0000417), MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities.

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