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Int. J. Mol. Sci. 2008, 9(9), 1841-1850; doi:10.3390/ijms9091841
Article

Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

1,* , 2, 3, 4 and 1
1 Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan 2 School of Science, Charles University, 128 43 Prague 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
* Author to whom correspondence should be addressed.
Received: 30 July 2008 / Revised: 8 August 2008 / Accepted: 15 August 2008 / Published: 17 September 2008
(This article belongs to the Special Issue The Chemical Bond and Bonding)
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Abstract

Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.
Keywords: endohedral fullerenes; calculated energetics and thermodynamics; structure and bonding; metallofullerene stabilities; computational optimization of syntheses endohedral fullerenes; calculated energetics and thermodynamics; structure and bonding; metallofullerene stabilities; computational optimization of syntheses
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Slanina, Z.; Uhlík, F.; Lee, S.-L.; Adamowicz, L.; Nagase, S. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics. Int. J. Mol. Sci. 2008, 9, 1841-1850.

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