Structure and electronic properties of the hybrid carbon phase formed by polymerization of bundles of nanotubes (6,0)
M.I. Tingaev, E.A. Belenkov
Chelyabinsk State University
Abstract: Geometrically optimized structure and electronic properties of a new carbon phase consisting of carbon atoms in sp2 and sp3 hybridized states are calculated by the density functional theory method. The initial structure of the phase was constructed with partial cross-linking of the bundles of carbon nanotubes (6,0). The calculated sublimation energy of the sp2 + sp3 structure is 7,49 eV/atom. The density of electronic states at the level of the Fermi energy is zero, the width of energy gap band is 0,54 eV.
Keywords: carbon, crystal structure, carbon nanotubes, hybrid compounds, hybridization of atomic orbitals, density of electronic states.
Tingaev, M.I. Structure and electronic properties of the hybrid carbon phase formed by polymerization of bundles of nanotubes (6,0) / M.I. Tingaev, E.A. Belenkov // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 481-487.
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