Computed stabilities in metallofullerene series: Al@C82, Sc@C82, Y@C82, and La@C82

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

Research output: Contribution to journalArticle

23 Scopus citations

Abstract

This article reports computations for Al@C82, Sc@C82, Y@C82, and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized.

Original languageEnglish (US)
Pages (from-to)2712-2718
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number11
DOIs
StatePublished - Sep 1 2011

Keywords

  • encapsulation energetics
  • ionization potentials
  • metallofullerenes
  • molecular electronics
  • nanocarbons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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