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Interatomic interactions and electronic structure of NbSe2 and Nb1.25Se2 nanotubes

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Abstract

Atomic models of achiral NbSe2 nanotubes are suggested. Band structure calculations have been performed to investigate the electronic structure and determine the parameters of interatomic interactions. The distribution of the density of states and pair bond occupancies of NbSe2 nanotubes are analyzed in relation to the type of the atomic configuration and the tube diameter; the results are compared with the band structure of the 2H-NbSe2 crystal. Calculations have been carried out on hypothetical “superstoichiometric” nanotubes with a formal composition Nb1.25Se2 as possible quasi-one-dimensional nanoforms of autointercalated niobium diselenide.

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Authors and Affiliations

  1. Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Ekaterinburg

    A. N. Enyashin, V. V. Ivanovskaya, I. R. Shein, Yu. N. Makurin, N. I. Medvedeva, A. A. Sofronov & A. L. Ivanovskii

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  1. A. N. Enyashin
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  2. V. V. Ivanovskaya
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  3. I. R. Shein
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  4. Yu. N. Makurin
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  5. N. I. Medvedeva
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  6. A. A. Sofronov
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  7. A. L. Ivanovskii
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Original Russian Text Copyright © 2004 by A. N. Enyashin, V. V. Ivanovskaya, I. R. Shein, Yu. N. Makurin, N. I. Medvedeva, A. A. Sofronov, and A. L. Ivanovskii

Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 579–588, July–August, 2004.

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Enyashin, A.N., Ivanovskaya, V.V., Shein, I.R. et al. Interatomic interactions and electronic structure of NbSe2 and Nb1.25Se2 nanotubes. J Struct Chem 45, 547–556 (2004). https://doi.org/10.1007/s10947-005-0028-3

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  • DOI: https://doi.org/10.1007/s10947-005-0028-3

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