Stability calculations for Eu@C74 isomers

Filip Uhlík, Zdeněk Slanina, Shyi Long Lee, Ludwik Adamowicz, Shigeru Nagase

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Density functional theory (DFT) calculations are reported for Eu@C 74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible. The question of whether C 74-based metallofullerenes present isomeric forms is still an object of debate. In the case of Eu@C74 density functional theory calculations predict that in addition to the dominant endohedral species (in which none of the pentagons in the C74 cage make contact with each, in respect to the isolated pentagon rule, IPR), a non-IPR isomer should exist and could possibly even be isolated.

Original languageEnglish (US)
Pages (from-to)729-733
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume113
Issue number5
DOIs
StatePublished - Mar 5 2013

Keywords

  • C endohedrals
  • DFT computations
  • Gibbs-energy evaluations
  • lanthanoid encapsulations
  • metallofullerenes
  • nanoscience
  • optimized syntheses
  • stability islands

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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