Calculations of metallofullerene yields

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

Research output: Contribution to journalArticle

16 Scopus citations

Abstract

The paper reports computations for Mg@C 74, Ca@C 74, Sr@C 74, Ba@C 74, and all lanthanoids, based on encapsulation into the only C 74 IPR (isolated pentagon rule) cage, and for Al@C 82, Sc@C 82, Y@C 82 and La@C 82 based on encapsulation into the IPR C 2v C 82 cage. Their structural and energetic characteristics are used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. It is moreover shown that the encapsulation potential-energy changes in such series can be well related to the mere ionization potentials of the free metal atoms.

Original languageEnglish (US)
Pages (from-to)2233-2239
Number of pages7
JournalJournal of Computational and Theoretical Nanoscience
Volume8
Issue number11
DOIs
StatePublished - Nov 1 2011

Keywords

  • Metallofullerene Electronic properties
  • Metallofullerene stability and production
  • Molecular memories

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Computational Mathematics
  • Electrical and Electronic Engineering

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