Electronic properties of superconducting NbSe2 nanotubes

Atomic models of zigzag (n,0)- and armchair (n,n)-like nanotubes (n = 7-58) of the superconducting NbSe2 are constructed and their electronic properties and bond indices are investigated using the tight-binding band theory. The calculations performed show that all the considered NTs are uniformly metallic-like. The density of states at the Fermi level contains a considerable contribution from Nb4d states, which will be significant for the superconductivity. The stability and electronic properties of the NbSe2 NTs depend on the atomic configuration and diameter of the tubes. Nb-Se covalent bonds were found as basic in NbSe2 tubes. According to our estimations, zigzag-like configurations of the NbSe2 nanotubes are more stable. (C) 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.