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.
|Original language||English (US)|
|Number of pages||8|
|Journal||Journal of Computational Methods in Sciences and Engineering|
|State||Published - 2006|
ASJC Scopus subject areas
- Computer Science Applications
- Computational Mathematics