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Molecular and electronic structures of some trimers of polyhedral carbon clusters

Gal'pern, E. ; Stankevich, I. ; Chistyakov, A. ; Chernozatonskii, L.

Russian Chemical Bulletin, 1998, Vol.47(1), pp.1-7 [Periódico revisado por pares]

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  • Título:
    Molecular and electronic structures of some trimers of polyhedral carbon clusters
  • Autor: Gal'pern, E. ; Stankevich, I. ; Chistyakov, A. ; Chernozatonskii, L.
  • Assuntos: fullerenes, dimers, trimers ; quantum-chemical calculations MNDO/PM3 method
  • É parte de: Russian Chemical Bulletin, 1998, Vol.47(1), pp.1-7
  • Descrição: Geometries and electronic structures of four crimped linear carbon clusters were modeled by the MNDO/PM3 method. Three of these clusters (C 180 clusters) are trimers of I h -C 60 fullene, which differ from each other by the mode of linkage of the monomers. The fourth cluster (C 172 pseudo-trimer) consists of two C 58 fragments of C 60 fullerene linked to each other through the C 56 cluster. The optimum geometric parameters, hieats of formation, and ionization potentials were calculated for the above-mentioned systems as well as for the corresponding C 120 and C 116 dimers. The possibility of extrapolation of the data on dimers and trimers to linear oligomers of the C 60 and C 56 clusters with a larger number of repeating fragments is discussed. The character of linkages of monomers was analyzed for the two trimers under consideriation, which have the most complex mode of binding of the C 60 fullerene molecule and its fragments, using the C 60 H 20 and C 72 H 24 molecules (whose carbon skeletons model the structures of these linkages) as examples.
  • Idioma: Inglês

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