Eu@C86 isomers: Calculated relative populations

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

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Pages (from-to)565-570
Number of pages6
JournalFullerenes Nanotubes and Carbon Nanostructures
Volume28
Issue number7
DOIs
StatePublished - Jul 2 2020

Keywords

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

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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