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 journalArticlepeer-review

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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