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Yes, the band structure can be calculated for infinitely long CNT, since the infinitely long CNT has one-dimensional periodicity.Thank you so much for you fast follow up. How can I know the length of the CNT from z-repitition? for example if I set the z- repitition to be 1, what will be the CNT length?
If two ends of a CNT are capped, the capped CNT can be treated as only a molecule, i.e., the periodicity is removed. Therefore, no band structure is available for such system.
You can obtain the interaction between CNTs, but the contribution from the van der waals interaction is not available using the current version of ATK.
If you use the Virtual NanoLab 2008.10, the "Molecular Builder" is very useful to cap nanotubes. It can be acheived by manipulating two CNTs as molecules. The correction to the van der Walls force is not implemented in the available version of ATK, so it is impossible to compute the van der Walls interaction.so after manipulating them, the program will treat them as carbon atoms distributed in different places and get the overall DOS and Bandstructure or we have to include some specific treatment?
