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Molecules 2012, 17(11), 13146-13156; doi:10.3390/molecules171113146
Article

Stability Computations for Isomers of La@Cn (n = 72, 74, 76)

1,* , 2
, 3
, 4
, 1
 and 5
1 Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan 2 Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43 Praha 2, Czech Republic 3 Department of Chemistry and Biochemistry, National Chung-Cheng University, Chia-Yi 62117, Taiwan 4 Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA 5 Fukui Institute for Fundamental Chemistry, Kyoto University, Nishihiraki-cho 34-4, Kyoto 606-8103, Japan
* Author to whom correspondence should be addressed.
Received: 8 October 2012 / Revised: 26 October 2012 / Accepted: 30 October 2012 / Published: 5 November 2012
(This article belongs to the Special Issue Fullerene Chemistry)
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Abstract

Density-functional theory calculations are presented for low-energy La@C72, La@C74 and La@C76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.
Keywords: metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages metallofullerenes; DFT computations; isomeric stabilities; Gibbs-energy evaluations; IPR and non-IPR fullerene cages
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Slanina, Z.; Uhlík, F.; Lee, S.-L.; Adamowicz, L.; Akasaka, T.; Nagase, S. Stability Computations for Isomers of La@Cn (n = 72, 74, 76). Molecules 2012, 17, 13146-13156.

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