Computing relative stabilities of metallofullerenes by Gibbs energy treatments

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

Research output: Contribution to journalArticle

89 Scopus citations

Abstract

The paper presents computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. The procedure is illustrated on evaluations of relative concentrations for five isomers of Ca@C72, nine isomers of Ca@C82, four isomers of La@C 82, and two isomers of Sc3N@C80. The results point out the enthalpy-entropy interplay in the systems produced under high temperatures. Approaches to description of the encapsulate motions are analyzed and a free encapsulate approximation is suggested for further use.

Original languageEnglish (US)
Pages (from-to)315-322
Number of pages8
JournalTheoretical Chemistry Accounts
Volume117
Issue number2
DOIs
StatePublished - Feb 1 2007

Keywords

  • Cluster relative stabilities
  • Fullerene-based nanoscience
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Optimized syntheses

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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