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.
Original language | English (US) |
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Pages (from-to) | 243-250 |
Number of pages | 8 |
Journal | Journal of Computational Methods in Sciences and Engineering |
Volume | 6 |
Issue number | 1-4 |
DOIs | |
State | Published - 2006 |
ASJC Scopus subject areas
- General Engineering
- Computer Science Applications
- Computational Mathematics