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CNTbands

By Gyungseon Seol1, Youngki Yoon1, James K Fodor1, Jing Guo1, Akira Matsudaira2, Diego Kienle2, Gengchiau Liang2, Gerhard Klimeck2, Mark Lundstrom2, Ahmed Ibrahim Saeed3

1. University of Florida 2. Purdue University 3. Ain Shams University

This tool simulates E-k and DOS of CNTs and graphene nanoribbons.

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Version 2.7.1 - published on 04 Nov 2011

doi:10.4231/D3GT5FF1B cite this

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First-Time User Guide View All Supporting Documents

nanotube dispersion DEMO #1 nanotube DOS nanotube structure nanoribbon structure

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Abstract

CNTbands can simulate electronic band structure and density of states for carbon nanotubes (CNT), as well as graphene nanoribbons (GNR). It also computes some basic parameters, such as nanotube diameter, number of hexagons in the unit cell, and band gap. Users may select the GNR 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. Tool versions
  • Version 2.5 includes (1) treatment of spin polarization along the zigzag edges of GNRs and (2) edge bond relaxation effect for armchair GNRs.
Please see the carbon nanotube and graphene nanoribbon topics page for more related nanoHUB resources.

Credits

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

Gyungseon Seol ... GNR Simulation Scripts including edge effects
Youngki Yoon ... GNR 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 Network for Computational Nanotechnology.

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.

References

Cite this work

Researchers should cite this work as follows:

  • Gyungseon Seol; Youngki Yoon; James K Fodor; Jing Guo; Akira Matsudaira; Diego Kienle; Gengchiau Liang; Gerhard Klimeck; Mark Lundstrom; Ahmed Ibrahim Saeed (2011), "CNTbands," http://nanohub.org/resources/cntbands-ext. (DOI: 10.4231/D3GT5FF1B).

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