Ca@C_(82) isomers:Computed temperature dependency of relative concentrations

摘要

Relative concentrations of nine isomers of Ca@C_(82) derived from the C_(82) isolated-pentagon-rule satisfying cages are computed in a wide temperature interval.Te computations are based on the Gibbs energy constructed from partition functions supplied with molecular parameters from density functional theory calculations.Five structures show significant populations at higher temperatures:C_(2v)>C_s>C_2>C_(3v)>C_s.The computed relative stabilities agree well with available observations.