RELATIVE STABILITY EVALUATIONS FOR METALLOFULLERENES THROUGH GIBBS ENERGY TREATMENTS

Z. Slanina (1) , F. Uhlik (2) , Shyi-Long Lee (3) , L. Adamowicz (4) , S. Nagase (1)

1 Department of Theoretical Molecular Science
2 School of Science
3 Department of Chemistry and Biochemistry
4 Department of Chemistry

The paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C72, nine isomers of Ca@C82, four isomers of La@C82, and two isomers of Sc3N@C80. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.

Mots clés: Metallofullerenes; Gibbs-energy evaluations; Cluster relative stabilities; Optimized syntheses; Fullerene-based nanoscience

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Z. Slanina, F. Uhlik, Shyi-Long Lee, L. Adamowicz, S. Nagase. RELATIVE STABILITY EVALUATIONS FOR METALLOFULLERENES THROUGH GIBBS ENERGY TREATMENTS. ENS 2005, Dec 2005, Paris, France. pp.148-153. ⟨hal-00166998⟩