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
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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.
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.
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.