Case Study: Carbon Nanotubes

Case Study: Carbon Nanotbues (CNT)

We simulate selected carbon nanotube structures, 6 zig-zag and 6 armchair, to demonstrate using ESTEST as a database of reference information. Carbon nanotubes (CNT) are compelling to consider as a collection due to their unique properties, extensive research, and applications. In principle, an infinite number of nanotube geometries can be generated by rolling flat graphene in different ways. The electronic properties of CNT depend on its structure and in particular the diameter of the tube and its chirality. Although we consider only a few systems with modest numbers of atoms, a collection of CNT data could extensively become quite large.

Results

Band Structures

(7,0) (8,0) (9,0)
(10,0) (11,0) (12,0)
(7,7) (8,8) (9,9)
(10,10) (11,11) (12,12)

Band Gaps

The following table gives the calculated band gaps for zig-zag (m=7-12,0) CNT.

m Diameter (nm) Band gap (eV)
7 0.545 0.286
8 0.623 0.597
9 0.701 0.068
10 0.778 0.833
11 0.856 0.916
12 0.934 0.084

References

  1. Morinobu Endo, Michael Strano, and Pulickel Ajayan. Potential applications of carbon nanotubes. In Carbon Nanotubes, volume 111 of Topics in Applied Physics, pages 13–61. Springer Berlin / Heidelberg, 2008. 10.1007/978-3-540-72865-8 2.
    http://dx.doi.org/10.1007/978-3-540-72865-8_2

Data Links

http://goo.gl/gFlHc