Computations on three isomers of La@C74

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

Research output: Contribution to journalArticle

15 Citations (Scopus)

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 - 2008

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Isomers
Density functional theory
isomers
Thermodynamics
density functional theory
Temperature
thermodynamics
temperature

Keywords

  • DFT computations
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Nanoscience
  • Optimized syntheses
  • Stability islands

ASJC Scopus subject areas

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

Cite this

Computations on three isomers of La@C74. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.

In: International Journal of Quantum Chemistry, Vol. 108, No. 14, 2008, p. 2636-2640.

Research output: Contribution to journalArticle

Slanina, Z, Uhlík, F, Lee, SL, Adamowicz, L & Nagase, S 2008, 'Computations on three isomers of La@C74', International Journal of Quantum Chemistry, vol. 108, no. 14, pp. 2636-2640. https://doi.org/10.1002/qua.21648
Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Nagase, Shigeru. / Computations on three isomers of La@C74. In: International Journal of Quantum Chemistry. 2008 ; Vol. 108, No. 14. pp. 2636-2640.
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