how to insert a nano tube in to a amorphous cell

[DR.HARSHA]

i want to insert a nano tube in to an amorphous cell like the image displayed is it possible in VNL to do it. If not what options do i have to achieve this task.
please see the attachment.
thank you

[Ulrik G. Vej-Hansen]

Yes, it is possible to set up the system you describe using VNL, at least if you know the nature of the polymer. However, the best approach depends on what kind of calculations you want to run, so we can be of more help if you shed some light on this.

[DR.HARSHA]

i would like to include a carbon nano tube in to the below attached cif file. plz see if it is possible.

[Ulrik G. Vej-Hansen]

I assume you would like to place it in one of the channels running in the A-direction, currently occupied by the benzene?

In that case, I would do the following:

• First repeat the cell to the required size and then remove the benzene molecule in the channel where you would like to place a CNT.
• Then you can create a the CNT by using Add -> From plugin to create a CNT of the required size.
• Then you need to swap the A and C axes, as well as the X and Z ones.
• Now repeat the CNT to the desired length.
• Drag it from the stash in the Builder and drop it on the polymer configuration, and move it into place with the Move tool.

You now have the premade CNT inside the channel in the polymer, but note that it does not necessarily fit with the periodicity of the polymer bulk.

[DR.HARSHA]

its not working as you said. Can you help me out with it.

[Jess Wellendorff]

You need to be more specific than that. Exactly what is not working? What did you try, what happened?