Relative populations of the IPR (isolated-pentagon-rule) isomers ofCe@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/3-21G∼SDD entropy term, B2PLYPD/6-31G*∼SDD energetics). In agreement with observation, Ce@C2v (9)-C82 (major isomer) and Ce@Cs (c; 6)-C82 (minor isomer) endohedrals are the most populated species. Their observed ratio is in the computational modeling reached at a temperature of about 1225 K (under a presumption of the same solubility of the isomers).
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials