Simulation of geometrical and electronic structure of quasi-two-dimensional layer consisting of fullerenes D6h-C36

This article describes a computer simulation of the geometrical and electronic structure of a quasi-two-dimensional carbon layer with a trigonal lattice consisting of fullerenes C36 (1) with topological symmetry D6h. Every polyhedral cluster 1 of this polymeric layer (2) is surrounded by six similar...

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Bibliographic Details
Published in:Journal of molecular graphics & modelling 2001-04, Vol.19 (2), p.189-193
Main Authors: Gal'pern, E G, Stankevich, I V, Chistyakov, A L, Chernozatonskii, L A
Format: Article
Language:English
Subjects:
Carbon - chemistry
Computer Simulation
Electrons
Models, Molecular
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Summary:This article describes a computer simulation of the geometrical and electronic structure of a quasi-two-dimensional carbon layer with a trigonal lattice consisting of fullerenes C36 (1) with topological symmetry D6h. Every polyhedral cluster 1 of this polymeric layer (2) is surrounded by six similar fullerenes and connected with every such a fullerene by two covalent bonds. Atomic coordinates of the repeating unit are estimated on the basis of MNDO/PM3 calculations of hydrocarbon molecule (D6h)-C132H48 (3). The carbon skeleton of 3 coincides with a sufficiently large fragment of the polymeric layer 2. The electronic spectrum of the quasi-two-dimensional layer 2 is calculated by the crystalline orbital method in the EHT approximation. The band gap in the electronic spectrum of 2 was found to be equal to 1.5 eV. The geometric and electronic structure of some oligomers of cluster C36, quasi-linear macromolecule [C36]n, and "hypergraphite" layer is also discussed.
ISSN:1093-3263
DOI:10.1016/S1093-3263(00)00108-X