Calculated relative populations for the Eu@C84 isomers

Abstract

Relative populations of eight low-potential-energy IPR (isolated-pentagon-rule) isomers of Eu@C84 are computed using the Gibbs energy based on the B2PLYPD/SDD potential energy. The calculations agree with the recent observation that the major isomer is Eu@C 2(13)-C84 and the minor isomer is Eu@C 2(11)-C84. There are also other two minor isomers suggested by the calculations. Insufficient solubility during soot extractions could explain why the two other minor species could not be isolated.