Computations of endohedral fullerenes: The Gibbs energy treatment

Article type: Research Article

Authors: Slanina, Zdeněk^{a; *} | Uhlík, Filip^b | Lee, Shyi-Long^c | Adamowicz, Ludwik^d | Nagase, Shigeru^a

Affiliations: [a] Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan | [b] School of Science, Charles University, 128 43 Prague 2, Czech Republic | [c] Department of Chemistry and Biochemistry, National Chung-Cheng University, Ming-Hsiung, Chia-Yi 621, Taiwan | [d] Department of Chemistry, University of Arizona, Tucson, AZ 85721-0041, USA

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C60.

DOI: 10.3233/JCM-2006-61-420

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 6, no. 1-4, pp. 243-250, 2006