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CNTbands

By Youngki Yoon1, james k fodor2, Jing Guo2, Akira Matsudaira3, Diego Kienle4, Gengchiau Liang4, Gerhard Klimeck4, Mark Lundstrom4

1. University of Waterloo 2. University of Florida 3. University of Illinois at Urbana-Champaign 4. Purdue University

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

Launch Tool

This tool version is unpublished and cannot be run. If you would like to have this version staged, you can put a request through HUB Support.

Archive Version 2.2
Published on 29 Jun 2009
Latest version: 2.7.2. All versions

doi:10.4231/D39G5GD19 cite this

Open source: license | download

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Tools

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Abstract

CNTbands can simulate electronic band structure and density-of-states for carbon nanotubes (CNT) and simulate 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 2.2 introduces numerical DOS calculation, to complement the numerical E-k calculation.


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:

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:

  • Youngki Yoon; james k fodor; Jing Guo; Akira Matsudaira; Diego Kienle; Gengchiau Liang; Gerhard Klimeck; Mark Lundstrom (2014), "CNTbands," http://nanohub.org/resources/cntbands-ext. (DOI: 10.4231/D39G5GD19).

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