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

20 Citations (Scopus)

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 2011

Fingerprint

Encapsulation
Metals
Ionization potential
Gibbs free energy
ionization potentials
metals
Atoms
evaluation
atoms
energy

Keywords

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

ASJC Scopus subject areas

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

Cite this

Computed stabilities in metallofullerene series : Al@C82, Sc@C82, Y@C82, and La@C82. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Akasaka, Takeshi; Nagase, Shigeru.

In: International Journal of Quantum Chemistry, Vol. 111, No. 11, 09.2011, p. 2712-2718.

Research output: Contribution to journalArticle

Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Akasaka, Takeshi ; Nagase, Shigeru. / Computed stabilities in metallofullerene series : Al@C82, Sc@C82, Y@C82, and La@C82. In: International Journal of Quantum Chemistry. 2011 ; Vol. 111, No. 11. pp. 2712-2718.
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