Computational Modeling of the Ce@C82 Metallofullerene Isomeric Composition

Abstract

Relative populations of the IPR (isolated-pentagon-rule) isomers of Ce@C-82 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@C-2v(9)-C82 (major isomer) and Ce@C-s(c; 6)-C-82 (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).

Keywords

• calculated relative populations
• molecular-orbital methods
• endohedral metallofullerenes
• temperature development
• circular motion
• basis-sets
• stabilities
• atoms
• thermodynamics
• stabilization