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

84 Citations (Scopus)

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 2007

Fingerprint

Gibbs free energy
Isomers
isomers
Fullerenes
Quantum chemistry
Statistical mechanics
energy
quantum chemistry
statistical mechanics
fullerenes
Enthalpy
Entropy
enthalpy
entropy
evaluation
approximation
Temperature

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Computing relative stabilities of metallofullerenes by Gibbs energy treatments. / Slanina, Zdeněk; Lee, Shyi Long; Uhlík, Filip; Adamowicz, Ludwik; Nagase, Shigeru.

In: Theoretical Chemistry Accounts, Vol. 117, No. 2, 02.2007, p. 315-322.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Lee, Shyi Long ; Uhlík, Filip ; Adamowicz, Ludwik ; Nagase, Shigeru. / Computing relative stabilities of metallofullerenes by Gibbs energy treatments. In: Theoretical Chemistry Accounts. 2007 ; Vol. 117, No. 2. pp. 315-322.
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