Eu@C86 isomers: Calculated relative populations

Abstract

Relative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C86 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G ∼ SDD entropy term, M06-2X/6-31G*∼SDD or B2PLYP(D)/6-31G*∼SDD energetics). The calculations confirm that the recently isolated Eu@C1(7)-C86 species is a major isomer in a relevant temperature region. Relationship to the empty C86 cages is discussed, too.