Publication at Faculty of Science |
2007
Abstract
The paper presents computations on endohedral fullerene systems.
Keywords
metallofullerenes Gibbs-energy evaluations cluster relative stabilities optimized syntheses fullerene-based nanoscience density-functional theory isolated-pentagon-rule endohedral metallofullerenes ca-at-c-82 isomers thermodynamic properties temperature development fullerene formation la-at-c-82 isomers chemical-shifts sc3n-at-c-80