Calculations of the relative populations of Lu@C82 isomers

Abstrakt

Relative populations of five IPR (isolated-pentagon-rule) isomers of Lu@C-82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (B3LYP/6-31G*similar to SDD entropy term, B2PLYPD/6-31G(*)similar to SDD energetics). In agreement with observations, the major isomer has the C-2v;9 cage.

Klíčová slova

• Lu@C82
• metallofullerenes
• DFT & MP2 computations
• isomeric populations
• Gibbs-energy evaluations
• IPR fullerene cages