Computations of metal-covered C60 and C70

Zdenëk Slanina, Chihiro Miyajima, Xiang Zhao, Ludwik Adamowicz, Eiji Osawa

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Semiempirical quantum-chemical PM3 calculations are reported for a new class of exohedral metallo-fullerenes -metal-coated or metal-covered fullerenes: C60Mn and C70Mn. The exohedral species have been observed in gas phase, however, their geometrical and electronic structures are not known yet. Relatively-even metal-atom distributions over the fullerene rings are considered - such regular forms are computed for M = Be, Mg, Al. Three selected types of stoichiometries are treated in particular: C60M12/C70M12 (metal atoms above all pentagons), C60M20/C70M25 (metal atoms above all hexagons), and C60M32/C70M37 (metal atoms above all rings). If an odd number of electrons should result (Al), the related cation is computed, or one metal atom added or removed. This interesting arrangement above the rings is possible only for some types of atoms, while other elements are localized above bonds or atoms, or inside the cage, or even react and destroy the cage. Other limitation comes from the parametrization of the computational technique used - the PM3 semiempirical method is parametrized only for some selected metals. Metal-layer atomization heats are suggested as a stability measure. Structural characteristics are also presented and interesting reductions of the cage symmetry are found. Their relationship to Jahn-Teller effect is discussed. The metal covered fullerenes can represent models for metal catalysis in the nanotube synthesis and could eventually lead to new interesting materials.

Original languageEnglish (US)
Pages (from-to)308-314
Number of pages7
JournalComputational Materials Science
Volume18
Issue number3-4
StatePublished - Sep 2000

Fingerprint

Metals
Fullerenes
metals
Atoms
fullerenes
Cage
atoms
Ring
rings
Atomization
Jahn-Teller effect
Pentagon
Stoichiometry
Catalysis
hexagons
Computational Techniques
Odd number
atomizing
Crystal symmetry
Electronic Structure

Keywords

  • Atomization heat
  • C
  • C
  • Fullerenes
  • Jahn-Teller effect
  • Metallo-fullerenes
  • Molecular electronics
  • Structural computations

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Slanina, Z., Miyajima, C., Zhao, X., Adamowicz, L., & Osawa, E. (2000). Computations of metal-covered C60 and C70. Computational Materials Science, 18(3-4), 308-314.

Computations of metal-covered C60 and C70. / Slanina, Zdenëk; Miyajima, Chihiro; Zhao, Xiang; Adamowicz, Ludwik; Osawa, Eiji.

In: Computational Materials Science, Vol. 18, No. 3-4, 09.2000, p. 308-314.

Research output: Contribution to journalArticle

Slanina, Z, Miyajima, C, Zhao, X, Adamowicz, L & Osawa, E 2000, 'Computations of metal-covered C60 and C70', Computational Materials Science, vol. 18, no. 3-4, pp. 308-314.
Slanina Z, Miyajima C, Zhao X, Adamowicz L, Osawa E. Computations of metal-covered C60 and C70. Computational Materials Science. 2000 Sep;18(3-4):308-314.
Slanina, Zdenëk ; Miyajima, Chihiro ; Zhao, Xiang ; Adamowicz, Ludwik ; Osawa, Eiji. / Computations of metal-covered C60 and C70. In: Computational Materials Science. 2000 ; Vol. 18, No. 3-4. pp. 308-314.
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