Electronic structure of nanotubes and fullerene-like molecules of superconducting niobium diselenide

Atomic and electronic structures along along with atomic interaction parameters of quasi-one-dimensional (1D, nanotubes) and quasi-zero-dimensional (0D, fullerene-like molecules) nanoforms of niobium diselenide NbSe2, a low-temperature superconductor, have been simulated. The characteristics are studied as a function of the type of atomic configuration of a nanostructure and compared to data obtained by self-consistent scalar relativistic FPLMTO calculation of the band structure of crystalline (3D) 2H-NbSe2. All NbSe2 species (3D-0D) are metallic, covalent bonds Nb-Se being the major type of interatomic interaction. Stability and electronic properties of NbSe2 nanotubes (NT) depend critically on the type of geometry and diameter. Nb4d states play an important role in superconductivity of NbSe2. Zigzag (n, 0)NT can exhibit magnetic instability effect