nanoHUB.org: online simulations and more

CNTphonons calculates the phonon band structure E(k) and the corresponding density of states DOS(E) for any arbitrary carbon nanotube. The calculation is based on the force constant method using parameters obtained for graphene proposed by Saito et al. This tool complements CNTbands, developed by J. Guo.

• Description of the model:
  R. Saito, T. Takeya, T. Kimura, G. Dresselhaus, and M. S. Dresselhaus, "Raman intensity of single-wall carbon nanotubes," Phys. Rev. B 57, 4145–4153 (1998).
• Some further reading regarding limitations of the model and a different set of parameters for the dynamical matrix:
  O. Dubay and G. Kresse, "Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes," Phys. Rev. B 67, 035401 (2003).
• Similar tool which computes electronic band structure for carbon nanotubes:
  CNTbands

This work was funded by Network for Computational Nanotechnology (NCN).

If you reference this work in a publication, please cite as follows:

• Kuroda, Marcelo Alejandro; Barraza-Lopez, Salvador (2006), "CNTphonons," doi: 10254/nanohub-r1496.2.

  BibTex | EndNote

In addition, we would appreciate it if you would add the following acknowledgment to your publication:

• Simulation services for results presented here were provided by the Network for Computational Nanotechnology (NCN) at nanoHUB.org

1. band structure
2. carbon nanotubes
3. material science
4. nanoelectronics