Metal-coated fullerenes C60Mn: calculations for M = Be, Mg, Al and n = 12, 20, 32

Zdeněk Slanina, Chihiro Miyajima, Xiang Zhao, Filip Uhlík, Ludwik Adamowicz, Eiji Osawa

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Semiempirical quantum-chemical PM3 calculations are reported for a relatively new class of exohedral metallo-fullerenes - metal-coated or metal-covered fullerenes: C60Mn. The exohedral species were recently observed, however, their geometrical and electronic structure is not known yet. In this paper, relatively-even metal-atom distributions over the fullerene rings are considered - such regular forms are computed for M = Be, Mg, Al. Three selected stoichiometries are treated: C60M12, C60M20, and C60M32. The stoichiometries correspond to the location of the metal atoms above the twelve pentagons, above the twenty hexagons, and above each of the thirty two rings of C60. This interesting arrangement over 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 methods - the computations are performed with the PM3 semiempirical method and metal-layer atomization heats are used as a stability measure. Structural characteristics are presented, too. Considerable reductions of the cage symmetry are reported and their relationships to Jahn-Teller effect are discussed, too (no case of the icosahedral symmetry is found).

Original languageEnglish (US)
Pages (from-to)385-402
Number of pages18
JournalFullerene Science and Technology
Volume8
Issue number4
StatePublished - Jul 2000

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Fullerenes
fullerenes
Metals
Atoms
metals
Stoichiometry
atoms
stoichiometry
rings
Jahn-Teller effect
hexagons
atomizing
Crystal symmetry
Atomization
symmetry
Computational methods
Electronic structure
electronic structure
heat

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Slanina, Z., Miyajima, C., Zhao, X., Uhlík, F., Adamowicz, L., & Osawa, E. (2000). Metal-coated fullerenes C60Mn: calculations for M = Be, Mg, Al and n = 12, 20, 32. Fullerene Science and Technology, 8(4), 385-402.

Metal-coated fullerenes C60Mn : calculations for M = Be, Mg, Al and n = 12, 20, 32. / Slanina, Zdeněk; Miyajima, Chihiro; Zhao, Xiang; Uhlík, Filip; Adamowicz, Ludwik; Osawa, Eiji.

In: Fullerene Science and Technology, Vol. 8, No. 4, 07.2000, p. 385-402.

Research output: Contribution to journalArticle

Slanina, Z, Miyajima, C, Zhao, X, Uhlík, F, Adamowicz, L & Osawa, E 2000, 'Metal-coated fullerenes C60Mn: calculations for M = Be, Mg, Al and n = 12, 20, 32', Fullerene Science and Technology, vol. 8, no. 4, pp. 385-402.
Slanina, Zdeněk ; Miyajima, Chihiro ; Zhao, Xiang ; Uhlík, Filip ; Adamowicz, Ludwik ; Osawa, Eiji. / Metal-coated fullerenes C60Mn : calculations for M = Be, Mg, Al and n = 12, 20, 32. In: Fullerene Science and Technology. 2000 ; Vol. 8, No. 4. pp. 385-402.
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