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 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.
Gal'pern
E G
EG
Institute of Organoelement Compounds, Russian Academy of Sciences, 28 Vavilov St., Moscow, 117813, Russia.
Stankevich
I V
IV
Chistyakov
A L
AL
Chernozatonskii
L A
LA
D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular
D002244:Carbon