Computing enthalpy-entropy interplay for isomeric fullerenes

Z. Slanina, X. Zhao, F. Uhlík, S. L. Lee, L. Adamowicz

Research output: Contribution to journalArticle

27 Scopus citations

Abstract

The computations for isolated-pentagon-rule (IPR) isomers of C 96 were carried out using four semiempirical quantum chemical methods. The entropy terms were also computed and the relative-stability problem was treated in terms of the Gibbs function. It was stated that the absolute stabilities of fullerenes of different dimensions and the absolute values of the heats of formation were required. It was found that the actual entropy and Gibbs free energy changed considerably with pressures on the C 60 and C 70 based on quantum chemical methods.

Original languageEnglish (US)
Pages (from-to)640-653
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume99
Issue number5 SPEC. ISS.
DOIs
StatePublished - Sep 15 2004

Keywords

  • C cages
  • Evaluation of cluster stabilities
  • Fullerenes
  • IPR isomers
  • Jahn-Teller distortions

ASJC Scopus subject areas

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

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