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Electronic structure of niobium-doped molybdenum disulfide nanotubes

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Abstract

The effect of doping transition metal disulfide nanotubes on their structural and electronic properties was studied for the first time using self-consistent band-structure calculations by the density functional tight-binding method (DFTB). The influence of partial Nb → Mo substitution in the walls of MoS2 nanotubes of various diameters and atomic configurations (armchair and zigzag) on their electronic structure, structural parameters, and relative stability is exemplified by a series of “mixed” Mo0.9Nb0.1S2 nanotubes. The electronic properties of Mo0.9Nb0.1S2 nanotubes are discussed as a function of the possible types of distribution of doping Nb atoms in the tubes.

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Authors and Affiliations

  1. Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, ul. Pervomaiskaya 91, Yekaterinburg, 620219, Russia

    V. V. Ivanovskaya & A. L. Ivanovskii

  2. Institut für Physikalische Chemie, Technische Universität Dresden, D-01062, Dresden, Germany

    V. V. Ivanovskaya & G. Seifert

Authors
  1. V. V. Ivanovskaya
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  2. G. Seifert
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  3. A. L. Ivanovskii
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Original Russian Text © V.V. Ivanovskaya, G. Seifert, A.L. Ivanovskii, 2006, published in Zhurnal Neorganicheskoi Khimii, 2006, Vol. 51, No. 2, pp. 362–366.

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Ivanovskaya, V.V., Seifert, G. & Ivanovskii, A.L. Electronic structure of niobium-doped molybdenum disulfide nanotubes. Russ. J. Inorg. Chem. 51, 320–324 (2006). https://doi.org/10.1134/S0036023606020215

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  • DOI: https://doi.org/10.1134/S0036023606020215

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