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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
Received: 30 July 2008; in revised form: 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 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.; Nagase, S. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics. Int. J. Mol. Sci. 2008, 9, 1841-1850.

AMA Style

Slanina Z, Uhlík F, Lee S-L, Adamowicz L, Nagase S. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics. International Journal of Molecular Sciences. 2008; 9(9):1841-1850.

Chicago/Turabian Style

Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi-Long; Adamowicz, Ludwik; Nagase, Shigeru. 2008. "Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics." Int. J. Mol. Sci. 9, no. 9: 1841-1850.


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