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Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures

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Abstract

Using molecular mechanics (MM+), semi-empirical (PM6) and density functional theory (DFT) (B3LYP) methods we characterized bismuth nanotubes. In addition, we predicted the bismuth clusters {Bi20(C 5V ), Bi24(C 6v ), Bi28(C 1 ), B32(D 3H ), Bi60(C I )} and calculated their conductor properties.

One of possible hydrogen-containing bismuth fullerene-like nanostructures

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Authors and Affiliations

  1. Universidad Autónoma de Nuevo León, Monterrey, Mexico

    Oxana V. Kharissova, Mario Osorio & Boris I. Kharisov

  2. CIMAV, Monterrey, Mexico

    Mario Sánchez Vázquez

Authors
  1. Oxana V. Kharissova
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  2. Mario Osorio
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  3. Mario Sánchez Vázquez
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  4. Boris I. Kharisov
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Correspondence to Boris I. Kharisov.

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Kharissova, O.V., Osorio, M., Vázquez, M.S. et al. Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures. J Mol Model 18, 3981–3992 (2012). https://doi.org/10.1007/s00894-012-1401-8

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  • DOI: https://doi.org/10.1007/s00894-012-1401-8

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