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Raman spectroscopyRaman spectroscopy has supplied an extremely strong tool to reveal the unique structure and outstanding electronic and vibrational properties of single-walled carbon nanotubes (SWCNTs). We report here the computed Raman spectra of pristine and filled SWCNTs through a combination of molecular mechanics and density functional theoryDensity Functional Theory (DFT). The calculated Raman spectra of pristine SWCNTs with different diameters and chiralities revealed the diameter dependence of RBM where the RBM wavenumbers are shown to be inversely proportional to the SWCNTs diameters, as well as the dependence of tangential modes on the chirality which are in agreement with experimental observations. The filling effects on Raman active modes of (8,6) nanotube encasing oligothiophenesOligothiophenes are analyzed. The disappearance of libration modes of oligothiophenesOligothiophenes after filling afforded the first hints on the stability of the filled (8,6) nanotube characterized by its optimal diameter. The downshift of RBM gives additional evidence on the stability of the filled nanotube. Moreover, changes in the peak positions of the G-band after encapsulation reveal the appearance of charge transfer between the nanotube and oligothiophenesOligothiophenes.

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Raman Spectroscopy of Pristine and Filled Single-Walled Carbon Nanotubes

  • 会议论文

  • 发表日期：

    2025年

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  • Arbaoui Zakariya,
  • Chenouf Jamal,
  • Rahmani Abdelhai

摘要

Raman spectroscopyRaman spectroscopy has supplied an extremely strong tool to reveal the unique structure and outstanding electronic and vibrational properties of single-walled carbon nanotubes (SWCNTs). We report here the computed Raman spectra of pristine and filled SWCNTs through a combination of molecular mechanics and density functional theoryDensity Functional Theory (DFT). The calculated Raman spectra of pristine SWCNTs with different diameters and chiralities revealed the diameter dependence of RBM where the RBM wavenumbers are shown to be inversely proportional to the SWCNTs diameters, as well as the dependence of tangential modes on the chirality which are in agreement with experimental observations. The filling effects on Raman active modes of (8,6) nanotube encasing oligothiophenesOligothiophenes are analyzed. The disappearance of libration modes of oligothiophenesOligothiophenes after filling afforded the first hints on the stability of the filled (8,6) nanotube characterized by its optimal diameter. The downshift of RBM gives additional evidence on the stability of the filled nanotube. Moreover, changes in the peak positions of the G-band after encapsulation reveal the appearance of charge transfer between the nanotube and oligothiophenesOligothiophenes.