Calculated relative populations for the Eu@C 82 isomers

Zdeněk Slanina, Filip Uhlík, Lipiao Bao, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

Relative populations of four IPR (isolated-pentagon-rule) isomers of Eu@C 82 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/6-31G ∼SDD entropy term, M06-2X/6-31+G ∼SDD or B2PLYPD/6-31G ∼SDD energetics). Only the species observed by now also show significant calculated populations. A role of solubility in different solvents and/or composition of the arc electrodes could explain variability in the observed populations.

Original languageEnglish (US)
Pages (from-to)29-33
Number of pages5
JournalChemical Physics Letters
Volume726
DOIs
StatePublished - Jul 1 2019

Keywords

  • DFT & MP2 computations
  • Eu@C
  • Gibbs-energy evaluations
  • IPR fullerene cages
  • Isomeric populations
  • Metallofullerenes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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