Computations on three isomers of La@C74

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

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

Density-functional theory calculations are presented for La@C74, where C74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR-based endohedral prevails at relevant temperatures in agreement with the observation.

Original languageEnglish (US)
Pages (from-to)2636-2640
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume108
Issue number14
DOIs
StatePublished - Nov 10 2008

Keywords

  • DFT computations
  • Gibbs-energy evaluations
  • 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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