Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

doi:10.3390/ijms9091841

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

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Li_x@C₆₀: Calculations of the Encapsulation Energetics and Thermodynamics

Zdeněk Slanina ¹^,* , Filip Uhlík ², Shyi-Long Lee ³, Ludwik Adamowicz ⁴ and Shigeru Nagase 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; 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 Li_x@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

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MDPI and ACS Style

Slanina, Z.; Uhlík, F.; Lee, S.-L.; Adamowicz, L.; Nagase, S. Li_x@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. Li_x@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. "Li_x@C₆₀: Calculations of the Encapsulation Energetics and Thermodynamics." Int. J. Mol. Sci. 9, no. 9: 1841-1850.

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