How to create a TiO2 nanotube

[raissamartins]

Hello,

I have been trying to create a TiO2 nanotube from an (1 0 1) anatase sheet, using the Tube Wrapper tool, but it was not successful. Could you please help me in this?

[Daniele Stradi]

Dear raissamartins,

did you try to follow the steps in this tutorial?
http://docs.quantumwise.com/tutorials/mos2_cnt.html?highlight=wrapper

Otherwise, we would be happy to help, it would be great if you could provide some more explanation of what went wrong.

Daniele

[raissamartins]

Dear Daniele Stradi,

Thank you for your reply. Yes, I followed this tutorial steps, and it worked well for MoS2. But when I try the same steps with anatase cell and apply the tube wrapper tool, instead of having a circle, I have something twisted, forming a spiral, and the bonds are destroyed. Please find some examples attached.

[Daniele Stradi]

Dear raissamartins,

The wrapper should work, please see the structure TiO2 nanotube structure attached.

In order to build the tube correctly, make sure of two things:
1) Use a bulk TiO2 orthogonal cell: starting from the database structure, go to Bulk Tools -> Supercell and press (i) Conventional and (ii) Transform;
2) Before using the Tube Wrapper, make sure that the repeated TiO2 supercell is aligned along the B cell vector, and that the B vector is aligned along the Y cartesian axis. To do this, use Bulk Tools -> Swap Axes

[raissamartins]

Thank you for your suggestion, Daniele! It worked now.   
I could build a nanotube for the original anatase cell from database, as well as for the (1 0 0) anatase, but not for the (1 0 1).  Is there any different step I shoul take to build this last one?

[Daniele Stradi]

You can use the Bulk -> Surface (cleave) tool to create a periodic cell with the (110) direction oriented along the C axis - select "Periodic and normal" in the options for the out-of-plane cell vector. Starting from this configuration, you can build the nanotube following the same steps as before.