ATK in Education: Nanotubes & Graphene

Carbon nanotubes and graphene are ideal systems for demonstrating basic principles of both electronic structure and quantum transport. Their 1D and 2D structures provide foundations for discussions of k-point symmetries etc, and both electronic and transport characteristics can be compared to simple models. Both metallic and semiconducting behavior can be observed and discussed. Moreover, the structures are relatively cheap to calculate, at least compared to more advanced molecular electronics systems with metal electrodes.

Nanotubes of any chirality can easily be built in VNL, and there is an immediate preview of the tight-binding band structure. Then calculate the full DFT band structure with just a few mouse clicks and compare it to the simpler models. Introduce doping or defects to see the infiuence on the band structure - or the transport characteristics.

Using custom NanoLanguage scripts makes it simple to set up other carbon structures like graphene nanoribbons, to study the relationship between the electronic structure of graphite/graphene and nanotubes, and you can even compute and visualize the Bloch functions in the nanotube or graphene ribbon, and relate it's symmetries to the characteristic band (s-type, p-type, px vs pz, etc).