Energy-Band Structure Features of Some Crimped-Shape Nanotubes

Publisher Website
Google Scholar
Abstract
Energy spectra of four stereoregular carbon quasi-1D-macromolecules with polyhedral elementary units containing 60 or 58 atoms were calculated by the crystalline orbital method in the valence approach. The EHT (see R. Hoffmann, J. Chem. Phys. 1963, 39, 1397) with standardized weighted non-diagonal elements of the matrix Hamiltonian was used. Atomic coordinates of the elementary units of carbon systems under consideraton were determined as a result of energy optimization of conforming trimers by the MNDO/PM3 methods. Geometries of inner monomers were used for modeling macromolecule structures. It was found that the widths of energy gaps of three systems [C60]n under consideration are located in the interval from 1.3 to 1.5 eV. Besides, quasi-localized energy levels were found in the spectrum gaps of these carbon quasi-1D-systems.