Calculations on endohedral C 74 complexes

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

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

While empty C 74 is still a rather elusive fullerene, its endohedral derivatives are well established. The report surveys computations for three of C 74-based endohedrals - Ca@C 74, Ba@C 74, and Yb@C 74. A set of six C 74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pair of connected pentagons, and one heptagon. Special interest is paid to the Gibbs-energy evaluations for estimations of the relative populations.

Original languageEnglish (US)
Pages (from-to)1339-1345
Number of pages7
JournalJournal of Nanoscience and Nanotechnology
Volume7
Issue number4-5
DOIs
Publication statusPublished - Apr 2007

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Keywords

  • Carbon-based nanotechnology
  • Fullerenes
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Optimized syntheses

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Materials Science (miscellaneous)
  • Engineering (miscellaneous)

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