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Electronic properties of NiCl$_2$ tubular nanostructures

V. V. Ivanovskaya·A. N. Enyashin·N. I. Medvedeva·A. L. Ivanovskii
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Abstract

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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V. V. Ivanovskaya, A. N. Enyashin, N. I. Medvedeva, A. L. Ivanovskii. 2003-04-10. Electronic properties of NiCl$_2$ tubular nanostructures. https://arxiv.org/abs/cond-mat/0304230

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