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Computer simulation of AgI nanostructures in single-wall carbon nanotubes

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Abstract

Nanostructures resulting from the incorporation of silver iodide into single-wall carbon nanotubes (SWCNTs) of various diameters have been studied using molecular dynamics simulation. The results indicate the formation of single-wall silver iodide nanotubes when the SWCNT diameter is within 14.2 Å, whereas thicker carbon tubes contain, in addition, an axial “filament” of silver and iodide ions. AgI nanotubes in SWCNTs typically have a hexagonal structure (with the ions in trigonal coordination).

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Authors and Affiliations

  1. St. Petersburg State University, Universitetskaya nab. 7/9, St. Petersburg, 199034, Russia

    I. Yu. Gotlib, I. V. Murin & A. V. Petrov

  2. Shubnikov Institute of Crystallography, Russian Academy of Sciences, Leninskii pr. 59, Moscow, 117333, Russia

    A. K. Ivanov-Shitz & R. M. Zakalyukin

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  1. I. Yu. Gotlib
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  2. A. K. Ivanov-Shitz
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  3. I. V. Murin
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  4. A. V. Petrov
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  5. R. M. Zakalyukin
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Correspondence to I. Yu. Gotlib.

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Original Russian Text © I.Yu. Gotlib, A.K. Ivanov-Shitz, I.V. Murin, A.V. Petrov, R.M. Zakalyukin, 2010, published in Neorganicheskie Materialy, 2010, Vol. 46, No. 12, pp. 1509–1517.

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Gotlib, I.Y., Ivanov-Shitz, A.K., Murin, I.V. et al. Computer simulation of AgI nanostructures in single-wall carbon nanotubes. Inorg Mater 46, 1375–1383 (2010). https://doi.org/10.1134/S0020168510120198

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  • DOI: https://doi.org/10.1134/S0020168510120198

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