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Quantum-Chemical Simulation of New Hybrid Nanostructures: Small Fullerenes C20 and C28 in Single-Walled Boron-Nitrogen Nanotubes

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Abstract

A quantum-chemical simulation of new hybrid nanostructures consisting of regular chains of the small fullerenes C20 and C28 encapsulated into the bulk of achiral zigzag single-walled boron-nitrogen nanotubes [(C20,C28)@BN-NT]. The electronic properties and the nature of interatomic bonds in these nanostructures are analyzed as a function of the fullerene and the distances between fullerenes in the chain and between fullerenes and tube walls. The electronic characteristics of hybrid nanostructures are compared with those of "isolated" fullerenes and nanotubes, and (C20,C28) + BN-NT structures simulating fullerene adsorption on tube surface as the initial stage of (C20,C28)@BN-NT formation.

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Authors and Affiliations

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

    V. V. Ivanovskaya, A. N. Enyashin, A. A. Sofronov, Yu. N. Makurin & A. L. Ivanovskii

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  1. V. V. Ivanovskaya
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  2. A. N. Enyashin
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  3. A. A. Sofronov
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  4. Yu. N. Makurin
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  5. A. L. Ivanovskii
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Ivanovskaya, V.V., Enyashin, A.N., Sofronov, A.A. et al. Quantum-Chemical Simulation of New Hybrid Nanostructures: Small Fullerenes C20 and C28 in Single-Walled Boron-Nitrogen Nanotubes. Russian Journal of General Chemistry 74, 713–720 (2004). https://doi.org/10.1023/B:RUGC.0000039084.62740.f8

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