Multiwall CNT

[JHON.GAB]

Can i study multiwall nanotube with this simulation tool???

[Anders Blom]

Certainly, there is even a tool for building multiwall tube in the 12.2 edition of VNL.

[JHON.GAB]

is this facility is not available in 11.2.2 version
  how do i choose wurtzite unitcell type or other like zinc blend and all that

[Anders Blom]

In 11.2 you can build nanotubes, although not as easily as in 12.2, and you can calculate the properties of the tubes just as well in 11.2 as in newer versions.

The k-point sampling determines the accuracy of the electronic structure, so it must be considered (in the tube axis) for all calculations, also optimizations.

[Anders Blom]

I'm sorry, but your question doesn't make much sense. Of course you can simulate a wurtzite-type crystal, or any cell you want, there are no limitations on the cell in ATK. But: a wurtize crystal has a hexagonal cell, and the difference between ZnS and wurtzite lies in the basis, not the cell, and has nothing to do with nanotubes...

The MD capabilities in ATK are constantly evolving. In 11.2 there are some rudimentary functionality, in 11.8 a bit more, even more in 12.2, but actually it will be a few more releases before it can be considered a full feature.

[JHON.GAB]

how do i attach a molecule to particular site in nanotube......

[Anders Blom]

Use ATK 12.2 and apply a similar technique as in http://youtu.be/78KqgV5ep8c (more tutorials on 12.2 will be coming soon).