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Computer simulation of size effects and adsorption properties of one-wall carbon nanotubes (6,6)

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Abstract

Structure, electric and adsorption properties of carbon open-end nanotubes of (6,6) chirality consisting of 5–19 segments were studied by quantum-chemical methods AM1, PM3, LSDA/3-21G, B3LYP/6-31G. The size effects and adsorption properties of nanotubes are discussed.

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Authors and Affiliations

  1. Voronezh State University, Universitetskaya pl. 1, Voronezh, 394006, Russia

    L. S. Nechaeva, E. V. Butyrskaya & S. A. Zapryagaev

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  1. L. S. Nechaeva
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  2. E. V. Butyrskaya
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  3. S. A. Zapryagaev
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Correspondence to L. S. Nechaeva.

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Original Russian Text © L.S. Nechaeva, E.V. Butyrskaya, S.A. Zapryagaev, 2016, published in Zhurnal Obshchei Khimii, 2016, Vol. 86, No. 7, pp. 1208–1215.

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Nechaeva, L.S., Butyrskaya, E.V. & Zapryagaev, S.A. Computer simulation of size effects and adsorption properties of one-wall carbon nanotubes (6,6). Russ J Gen Chem 86, 1684–1691 (2016). https://doi.org/10.1134/S1070363216070252

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  • DOI: https://doi.org/10.1134/S1070363216070252

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