Stability computations for isomers of La@C n (n = 72, 74, 76)

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

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Density-functional theory calculations are presented for low-energy La@C 72, La@C 74 and La@C 76 isomers with IPR (isolated pentagon rule) and non-IPR cages. The relative isomeric production yields at high temperatures are evaluated using the calculated terms, and the relationships to observations are discussed.

Original languageEnglish (US)
Pages (from-to)13146-13156
Number of pages11
JournalMolecules
Volume17
Issue number11
DOIs
StatePublished - Nov 1 2012

Keywords

  • DFT computations
  • Gibbs-energy evaluations
  • IPR and non-IPR fullerene cages
  • Isomeric stabilities
  • Metallofullerenes

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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    Slanina, Z., Uhlík, F., Lee, S. L., Adamowicz, L., Akasaka, T., & Nagase, S. (2012). Stability computations for isomers of La@C n (n = 72, 74, 76). Molecules, 17(11), 13146-13156. https://doi.org/10.3390/molecules171113146