Computations of production yields for Ba@C74 and Yb@C74

Zdenek Slanina, Filip Uhli'k, Shyi Long Lee, Ludwik Adamowicz, Shigeru Nagase

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The paper reports computations for two C74-based endohedrals - Ba@C74 and Yb@C74. A set of six C74 cages is considered, namely one cage with isolated pentagons, three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. However, the endohedral based on the cage with isolated pentagons is the most important species in both systems. Special interest is paid to the Gibbs energy-based evaluations of the production abundances for different metallofullerenes, for the first time including saturated metal pressures into consideration. The computations show that the saturated metal pressures can substantially modulate the production yields.

Original languageEnglish (US)
Pages (from-to)563-568
Number of pages6
JournalMolecular Simulation
Volume33
Issue number7
DOIs
StatePublished - Jun 1 2007

Keywords

  • Carbon-based nanotechnology
  • Gibbs-energy evaluations
  • Metallofullerenes
  • Molecular electronics
  • Optimized syntheses
  • Saturated metal vapors

ASJC Scopus subject areas

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

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