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A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes

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Abstract

Raman radial breathing-like mode (RBLM) frequencies of an infinite nanopeapods are calculated within the framework of a continuum-molecular based model. The nanotube-fullerene interaction is modeled via the Lennard-Jones interatomic potential. An analytical formulation is developed and is justified due to its good agreement with the experimental and atomistic-based results. Furthermore, we propose new relationships for the van der Waals (vdW) interaction coefficients between the atoms of this hybrid nanostructure. Numerical results are also obtained for various nanopeapods on the basis of the present formulation. The RBLM frequency upshifts are predicted for small single-walled carbon nanotubes (SWCNTs). The frequency shifts can be adequately explained by the vdW intermolecular interactions acting between the fullerene and the SWCNTs atoms. To the best of our knowledge, a simple theoretical method which can predict the Raman RBLM frequencies of the nanopeapods with high precision has not been provided hitherto. We believe that the present study is likely to fill the gap.

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Authors and Affiliations

  1. School of Mechanical Engineering, Shiraz University, Shiraz, 71963-16548, Iran

    Esmaeal Ghavanloo & S. Ahmad Fazelzadeh

  2. Department of Medical Physics and Biomedical Engineering, School of Medicine, Shahid Beheshti University of Medical Sciences, Tehran, Iran

    Hashem Rafii-Tabar

Authors
  1. Esmaeal Ghavanloo
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  2. S. Ahmad Fazelzadeh
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  3. Hashem Rafii-Tabar
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Correspondence to Esmaeal Ghavanloo.

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Ghavanloo, E., Fazelzadeh, S.A. & Rafii-Tabar, H. A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes. J Mol Model 23, 48 (2017). https://doi.org/10.1007/s00894-017-3220-4

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  • DOI: https://doi.org/10.1007/s00894-017-3220-4

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