Computations of endohedral fullerenes: The Gibbs energy treatment

摘要

The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C_(72) 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 C_6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C_(60).