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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. August 2003, Volume 2, Number 8, 499-510

Computational Studies of Electronic Properties of ZrS2 Nanotubes
Victoria V. Ivanovskaya, Andrei N. Enyashin, Nadezhda I. Medvedeva, Yurii N. Makurin, and Alexander L. Ivanovskii
Internet Electron. J. Mol. Des. 2003, 2, 499-510

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Abstract:
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 MX2 (M = Mo, W; X = S, Se) nanotubes were prepared and investigated in the last decade. Quite recently (2002) the first ZrS2 nanotubes were produced. As distinct from the group V and VI metal disulfide NTs, the electronic properties and chemical bonding of 1D nanomaterials based 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 ZrS2 NTs were calculated for the first time and analysed in comparison with other MS2 (M = Mo, W, Nb) nanotubes. The electronic band structure, densities of states, crystal orbital overlap populations and total band energies of ZrS2 nanotubes and strips (Etot) have been obtained using the tight-binding band structure method. The atomic models of zigzag- and armchair-like open-end ZrS2 nanotubes have been constructed. The electronic structure and bond indices of ZrS2 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 ZrS2 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 ZrS2. The band gap tends to vanish as the tube diameters decrease. Zr-S covalent bonds were found to be the strongest interactions in ZrS2 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 ZrS2 NTs are more stable. Possible atomic structures of ZrS2 nanotube caps and ZrS2 fullerene-like molecules were also proposed and discussed. Computer simulation of the band structure and bonding indices of non-chiral ZrS2 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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