Simulate E-k and DOS of CNTs and carbon nanoribbons.

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Archive Version 2.1
Published on 10 Jan 2008, unpublished on 29 Jun 2009 All versions

doi:10.4231/D37S7HR8T cite this



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CNTbands v2.0 can simulate electronic band structure and density-of-states for carbon nanotubes (CNTs) and carbon nanoribbons (CNRs). It also computes some basic parameters, such as nanotube diameter, number of hexagons in the unit cell, band gap, etc.

Users may select the CNR structure to be simulated by selecting a starting point and components for a chiral vector.

CNTs are simulated either with a simple Pz orbital model or Extended Huckel theory. The Extended Huckel model can deliver more accurate simulation results, especially for small-diameter CNTs.


Thanks to the following people for their contributions to this work:

Youngki Yoon ... CNR Simulation Scripts
Diego Kienle ... Extended Huckel Theory Script
James Fodor ... Documentation
Jing Guo ... CNTbands
Akira Matsudaira ... Rappture code for CNTbands 1.0

This project was funded by the NSF Network for Computational Nanotechnology.

The original CNTbands 1.0 was written in 2002 by J. Guo of Purdue University. It was based on a script by M. P. Anantram of NASA Ames Research Center and the paper, L. Yang, M. P. Anantram, and J. P. Lu, "Band-gap change of carbon nanotubes: Effect of small uniaxial and torsional strain," Physical Review B, vol. 60, no. 29, pp. 13874-13878, 1999.


Cite this work

Researchers should cite this work as follows:

  • Youngki Yoon; Diego Kienle; James K Fodor; Gengchiau Liang; Akira Matsudaira; Gerhard Klimeck; Jing Guo (2014), "CNTbands," (DOI: 10.4231/D37S7HR8T).

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