Abstract
Relative populations of the four energy-lowest isolated-pentagon-rule (IPR) isomers of Y@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6–31G SDD entropy, B3LYP/6–31G SDD and B2PLYPD/6–31 + G SDD energetics). Two major species are predicted, Y@-C82 and Y@-C82, their calculated equilibrium relative populations agreeing with observations.
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