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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)

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Received: 8 October 2012; in revised form: 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.

AMA 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(11):13146-13156.

Chicago/Turabian Style

Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi-Long; Adamowicz, Ludwik; Akasaka, Takeshi; Nagase, Shigeru. 2012. "Stability Computations for Isomers of La@Cn (n = 72, 74, 76)." Molecules 17, no. 11: 13146-13156.


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