Computed temperature development of the relative stabilities of La@C82 isomers

Relative concentrations of four selected isomers of La@C82 are computed from the Gibbs energy derived from partition functions supplied with parameters from density functional theory calculations. An agreement with experiment can be reached for temperatures roughly from 1000 to 1300 K when the C2v species is the major isomer followed by an isomer that undergoes C3v/Cs symmetry reduction while the intrinsically Cs species comes as a still less populated third product. It is suggested that the C3v isomer can be suppressed in the condensed phase by its higher reactivity.