Gibbs energy-based treatment of metallofullerenes: Ca@C72, Ca@C74, Ca@C82, and La@C82

Zdeněk Slanina, Ludwik Adamowicz, Kaoru Kobayashi, Shigeru Nagase

Research output: Contribution to journalArticle

32 Scopus citations

Abstract

The paper surveys ongoing computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of four isomers of Ca@C72, six isomers of Ca@C74, nine isomers of Ca@C82, and four isomers of La@C82 are evaluated using the Gibbs energy based on density-functional theory (DFT) computations. The results illustrate the enthalpy-entropy interplay in the systems produced under high temperatures. Approximations for description of the encapsulate motions are analyzed.

Original languageEnglish (US)
Pages (from-to)71-77
Number of pages7
JournalMolecular Simulation
Volume31
Issue number2-3
DOIs
StatePublished - Feb 15 2005

Keywords

  • Bonding and stability
  • Carbon-based nanoscience
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Optimized syntheses

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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