Persons

The electronic structure of the few-layer graphene has been studied using the density functional theory (DFT). The dependency of the average interlayer distance on the number of layers (n = 2 ÷ 6) has been determined. The analysis of the charge redistribution and the electron density of the bi- and three-layer graphene under the uniaxial compression up to 50 GPa has been performed.

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The electronic properties of carbon nanotubes with the controlled chirality indexes have been studied. Via the DFT LSDA method using the Gaussian 03W and TubeGen software it has been found that semiconducting SWCNTs of small diameters (about 0.3 - 2 nm) have nonmonotonic oscillating character of their band gap dependence on the diameter. The nonmonotonic oscillating change of the band gap width, related to small magnitudes of the chirality indexes defining the SWCNTs symmetry and curvature, has been revealed. For very small diameters of chiralities (0, 4), (0, 5) the degeneration of the band structure leading to metallic properties and violation of the so-called '3K' rule has been found.

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