Publikace na Přírodovědecká fakulta |
2017
Abstrakt
Relative concentrations of six isomeric Eu@C-72-one based on the IPR C-72 cage (i.e., obeying the isolated-pentagon rule, IPR), two cages with a pentagon-pentagon junction (symmetries 𝐶(2) and 𝐶(2𝑣)), 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.