Ca at C82 isomers: computed temperature dependency of relative concentrations.
Relative concentrations of nine isomers of Ca at C82 derived from the C82 isolated-pentagon-rule satisfying cages are computed in a wide temperature interval. The 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: C2v > Cs > C2 > C3v > Cs. The computed relative stabilities agree well with available observations.
Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan. zdenek@ims.ac.jp
Zdenek
Z
Slanina
Kaoru
K
Kobayashi
Shigeru
S
Nagase