499-510 Computational Studies of Electronic Properties of ZrS 2
Douglas Klein, Sonja Nikoli, Victoria Ivanovskaya, Andrei Enyashin, Nadezhda Medvedeva, Yurii Makurin, Alexander Ivanovskii, V Ivanovskaya, A Enyashin, N Medvedeva, Yu Makurin, A Ivanovskii
(+10 others)
2003
Nanotubes Internet Electronic Journal of Molecular Design
unpublished
Motivation. The discovery of carbon nanotubes (NT) with unique properties has stimulated the search for new quasi-one-dimensional (1D) nanoscale inorganic materials (NTs, nanowires etc.). Numerous d-metal dichalcogenide MX 2 (M = Mo, W; X = S, Se) nanotubes were prepared and investigated in the last decade. Quite recently (2002) the first ZrS 2 nanotubes were produced. As distinct from the group V and VI metal disulfide NTs, the electronic properties and chemical bonding of 1D nanomaterials
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... d on group IV metal (Ti, Zr and Ta) disulfides have not been studied up till now. In the present paper, the electronic band structure and bond indices of ZrS 2 NTs were calculated for the first time and analysed in comparison with other MS 2 (M = Mo, W, Nb) nanotubes. Method. The electronic band structure, densities of states, crystal orbital overlap populations and total band energies of ZrS 2 nanotubes and strips (E tot) have been obtained using the tight-binding band structure method. Results. The atomic models of zigzag-and armchair-like open-end ZrS 2 nanotubes have been constructed. The electronic structure and bond indices of ZrS 2 nanotubes have been calculated and analysed as a function of the tubes diameters (D) in the armchair-and zigzag-like forms. Our calculations for the zigzag (n,0)-and armchair (n,n)-like ZrS 2 nanotubes (n = 8 29) showed that all NTs with D > 2 nm are uniformly semiconducting and their energy spectra are similar to the DOS of the bulk ZrS 2. The band gap tends to vanish as the tube diameters decrease. Zr-S covalent bonds were found to be the strongest interactions in ZrS 2 tubes, whereas Zr-Zr bonds prove to be much weaker, and the covalent S-S interactions are absent (COOPs < 0). According to our results, the zigzag-like configurations of the single-walled ZrS 2 NTs are more stable. Possible atomic structures of ZrS 2 nanotube caps and ZrS 2 fullerene-like molecules were also proposed and discussed. Conclusions. Computer simulation of the band structure and bonding indices of non-chiral ZrS 2 nanotubes has been performed as the first step to understand the electronic properties of 1D nanomaterials of group IV d-metal disulfides which may be of interest, in particular, as hydrogen-storage materials and insertion materials of lithium batteries.
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