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.
- 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.