Computations of endohedral fullerenes: The Gibbs energy treatment

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

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The paper reports computations on endohedral fullerene systems, combining the treatments of quantum chemistry and statistical mechanics. Relative concentrations of five isomers of Ca@C72 are presented as an illustration, using the Gibbs energy based on density-functional theory computations. Anharmonicity effects are probed on a simple model system of C6. The temperature-pressure stabilization of metallofullerenes is visualized on Li@C60.

Original languageEnglish (US)
Pages (from-to)243-250
Number of pages8
JournalJournal of Computational Methods in Sciences and Engineering
Volume6
Issue number1-4
DOIs
StatePublished - 2006

ASJC Scopus subject areas

  • Engineering(all)
  • Computer Science Applications
  • Computational Mathematics

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