Geometries and DOS of Geometry Optimized Single-Wall Carbon Nanotubes

by Koichiro Kato, Takashi Koretsune and Susumu Saito

Electronic density of states (DOS) of geometry optimized single-wall carbon nanotubes obtained in the framework of the density-functional theory with the local-density approximation (LDA). All the nanotubes with the diameters between 3 Å and 11 Å (57 nanotubes) have been studied.
* LDA DOS of fixed-geometry Single-Wall Carbon Nanotubes



Method and Notes

  1. Two kinds of DFT computational methods are used depending on diameter of intended CNTs.
  2. Ceperley-Alder exchange-correlation potential is used.
  3. Troullier-Martins norm-conserving pseudopotentials are used.
  4. Geometry of each nanotube has been optimized.
  5. Band energy is measured from the middle gap for semiconducting nanotubes.
  6. Band energy is measured from the Fermi level for metallic (armchair) nanotubes.
  7. Total energy is measured from that of graphene optimized by the same level LDA calculation.
  8. The LDA DOS for carbon nanostructual materials is known to have high accuracy as for the relative positions of peaks and peak shapes in its valence-band region, and also in the conduction-band region [see, for example, S. Saito and A. Oshiyama, Phys. Rev. B Vol.44 p.1532 (1991); N. Hamada, S. Saito, Y. MIyamoto, and A. Oshiyama, Japanese J. Appl. Phys. Vol.30 L 2036 (1991)]. On the other hand, the value of the fundamental gap of semiconductors and insulators is known to be underestimated in the LDA [see, T. Miyake and S. Saito, Phys. Rev. B Vol.68, 155424 (2003), T. Miyake and S. Saito, Phys. Rev. B Vol.72 073404 (2005)].

When you use one of or a part of the figures or tables linked from this page in your presentation, please refer to the following paper as well as the web page:

K. Kato, T. Koretsune, and S. Saito Phys. Rev. B 85 115448 (2012)

where details of this work is explained.
When you publish your work where you used or compared your data with the figure or tables linked from this page, please refer to the above paper also.

Click the tube index (n,m) to get DOS, optimized geometry and total energy.
For DOS data, JPEG figures contain the DOS near the Fermi level only.
Data files contain all the valence-band region and the conduction-band region near the Fermi level.
The optimized bond length of graphene using the same pseudopotential and exchange-correlation functional is 1.406 A.

Click the tube index (n,m) to get the DOS, optimized geometry and total energy. Red indices represent CNTs calculated by plane-wave DFT compultational code. Blue indices represent CNTs calculated by real-space DFT computational code.
( 0, 0) ( 1, 0) ( 2, 0) ( 3, 0) ( 4, 0) ( 5, 0) ( 6, 0) ( 7, 0) ( 8, 0) ( 9, 0) (10, 0) (11, 0) (12, 0) (13, 0) (14, 0)
( 1, 1) ( 2, 1) ( 3, 1) ( 4, 1) ( 5, 1) ( 6, 1) ( 7, 1) ( 8, 1) ( 9, 1) (10, 1) (11, 1) (12, 1) (13, 1) (14, 1)
( 2, 2) ( 3, 2) ( 4, 2) ( 5, 2) ( 6, 2) ( 7, 2) ( 8, 2) ( 9, 2) (10, 2) (11, 2) (12, 2) (13, 2) (14, 2)
( 3, 3) ( 4, 3) ( 5, 3) ( 6, 3) ( 7, 3) ( 8, 3) ( 9, 3) (10, 3) (11, 3) (12, 3) (13, 3)
( 4, 4) ( 5, 4) ( 6, 4) ( 7, 4) ( 8, 4) ( 9, 4) (10, 4) (11, 4) (12, 4) (13, 4)
( 5, 5) ( 6, 5) ( 7, 5) ( 8, 5) ( 9, 5) (10, 5) (11, 5) (12, 5)
( 6, 6) ( 7, 6) ( 8, 6) ( 9, 6) (10, 6) (11, 6) (12, 6)
( 7, 7) ( 8, 7) ( 9, 7) (10, 7) (11, 7)
( 8, 8) ( 9, 8) (10, 8) (11, 8)
( 9, 9) (10, 9)


Copyright © 2013 Koichiro Kato, Takashi Koretsune and Susumu Saito. All rights reserved.