Calculated Relative Thermodynamic Stabilities of the Gd@C82 Isomers

Abstract

Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C82 under the high-temperature synthetic conditions are calculated. The calculations are based on the Gibbs energy derived using characteristics from the density functional theory calculations (B3LYP/3-21G ∼ SDD entropy term, B2PLYPD/6-31+G* ∼ SDD energetics). In agreement with observations, Gd@C 2v (9)-C82 is the prevailing isomer while Gd@C s (c; 6)-C82 is predicted as a minor species.