Relative concentrations of six isomeric Eu@C72—one based on the IPR C72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon–pentagon junction (symmetries C2 and C2v), a cage with one heptagon, a cage with two heptagons, and a cage with two pentagon–pentagon fusions—are DFT computed using the Gibbs energy in a broad temperature interval. It is shown that the two non-IPR isomers with one pentagon–pentagon junction prevail at any relevant temperature and exhibit comparable populations. The IPR-satisfying structure is disfavored by both energy and entropy.
- Non-IPR fullerenes
- Relative populations of isomers
ASJC Scopus subject areas
- Organic Chemistry