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Dynamical Simulations Of Carbon Nanotube Bending

Author

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  • MARIA HUHTALA

    (Laboratory of Computational Engineering, Helsinki University of Technology, P. O. Box 9203, 02015 HUT, Finland)

  • ANTTI KURONEN

    (Laboratory of Computational Engineering, Helsinki University of Technology, P. O. Box 9203, 02015 HUT, Finland)

  • KIMMO KASKI

    (Laboratory of Computational Engineering, Helsinki University of Technology, P. O. Box 9203, 02015 HUT, Finland)

Abstract

In this paper we present the results of a dynamical nanotube bending study. Carbon nanotube structures under constant rate bending have been studied using classical molecular dynamics simulations method, with the inter-atomic forces described by Brenner's empirical model potential. We show that the tube diameter and the prevalent temperature play an important role in the outcome. Some of the results have been assessed by letting the most deformed part of the nanotube further relax by using a dynamical tight binding method. Significant difference was found between the empirical and the tight binding models in predicting the structure.

Suggested Citation

  • Maria Huhtala & Antti Kuronen & Kimmo Kaski, 2004. "Dynamical Simulations Of Carbon Nanotube Bending," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 15(04), pages 517-534.
    • Handle: RePEc:wsi:ijmpcx:v:15:y:2004:i:04:n:s0129183104005905
    DOI: 10.1142/S0129183104005905
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