Abstract
Relative populations of eight low-potential-energy IPR (isolated-pentagon-rule) isomers of Eu@C-84 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)-C-84 and the minor isomer is Eu@C-2(11)-C-84.
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.