Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, 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 nanotubes in non-magnetic state are uniformly metallic-like. The density of states at the Fermi level contains a considerable contribution from Ni3d states, its value depends on the atomic configuration and diameter of the tubes. The Ni-Cl covalent bonds were found in NiCl2 tubes, whereas Ni-Ni and Cl-Cl covalent interactions are almost absent. According our estimations, the zigzag (n, 0)-like NiCl2 nanotubes are more energetically favorable.
@article{arxiv.cond-mat/0304230,
title = {Electronic properties of NiCl$_2$ tubular nanostructures},
author = {V. V. Ivanovskaya and A. N. Enyashin and N. I. Medvedeva and A. L. Ivanovskii},
journal= {arXiv preprint arXiv:cond-mat/0304230},
year = {2007}
}