Electronic properties of NiCl$_2$ tubular nanostructures

Details Electronic properties of NiCl$_2$ tubular nanostructures Electronic properties of NiCl$_2$ tubular nanostructures

2003-04-10

arxiv.org/abs/cond-mat/0304230v1

Physics

Condensed Matter

Materials Science

6 pages, 3 figures, 2 tables

Scientific paper

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.

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