Calculations of metallofullerene yields

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

Research output: Contribution to journalArticle

16 Citations (Scopus)

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 2011

Fingerprint

Encapsulation
Pentagon
Cage
ionization potentials
metals
Metals
potential energy
Lanthanoid Series Elements
Ionization potential
evaluation
Gibbs free energy
Ionization
Potential energy
Energy
atoms
Atoms
Series
energy
Evaluation
Term

Keywords

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

ASJC Scopus subject areas

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

Cite this

Calculations of metallofullerene yields. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Akasaka, Takeshi; Nagase, Shigeru.

In: Journal of Computational and Theoretical Nanoscience, Vol. 8, No. 11, 11.2011, p. 2233-2239.

Research output: Contribution to journalArticle

Slanina, Z, Uhlík, F, Lee, SL, Adamowicz, L, Akasaka, T & Nagase, S 2011, 'Calculations of metallofullerene yields', Journal of Computational and Theoretical Nanoscience, vol. 8, no. 11, pp. 2233-2239. https://doi.org/10.1166/jctn.2011.1950
Slanina, Zdeněk ; Uhlík, Filip ; Lee, Shyi Long ; Adamowicz, Ludwik ; Akasaka, Takeshi ; Nagase, Shigeru. / Calculations of metallofullerene yields. In: Journal of Computational and Theoretical Nanoscience. 2011 ; Vol. 8, No. 11. pp. 2233-2239.
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