Modeling and simulation of vibrational breathing-like modes in individual multiwalled carbon nanotubes

• We study the Raman-active modes of multiwalled carbon nanotubes.
• Different diameter and number of layers have been considered.
• The breathing modes are strongly coupled through the concentric tube–tube van der Waals.
• The calculated results are compared with the experimental Raman data.

We study the collective vibrational breathing modes in the Raman spectrum of multiwalled carbon nanotubes (MCNTs). First, a bond polarization theory and the spectral moment's method (SMM) are used to calculate the non-resonant Raman frequencies of the breathing-like modes (BLMs) and the tangential-like ones (TLMs). Second, the Raman active modes of MCNTs are computed for different diameters and numbers of layers. The obtained low frequency modes in MCNTs can be identified to each single-walled carbon nanotubes. These modes that originate from the radial breathing ones of the individual walls are strongly coupled through the concentric tube–tube van der Waals interaction. The calculated BLMs in the low-frequency region are compared with the experimental Raman data obtained from other studies. Finally, special attention is given to the comparison with Raman data on MCNTs composed of six layers.