Calculated Relative Thermodynamic Stabilities of the Gd@C82 Isomers

Abstrakt

Relative equilibrium populations of the IPR (isolated-pentagon-rule) isomers of Gd@C-82 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)-C(82) is the prevailing isomer while Gd@C(s)(c; 6)-C(82) is predicted as a minor species.

Klíčová slova

• fullerenes
• metallofullerene isomers
• agents for luminescence
• molecular electronics
• theory and modelling