QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: saeed on June 9, 2016, 02:53

Title: MOS2 nanotube
Post by: saeed on June 9, 2016, 02:53

Dear QW users ,

I want to build a MoS2 nanotube , I do exactly like the tutorial on youtube but the result is not like that video ! :-[
Can you please let me know what the problem is ?

Thanks in advance .
Regards,
Saeed.

Title: Re: MOS2 nanotube
Post by: Ulrik G. Vej-Hansen on June 9, 2016, 08:35

Please provide the script and a picture of your result, then we are in much better position to help you.

Title: Re: MOS2 nanotube
Post by: saeed on June 13, 2016, 06:09

Hi .
Thanks for your reply .
Actually I did exactly like the tutorial on youtube .
I have attached the result with this message .
Thanks for your attention.
Regards,
Saeed.

Title: Re: MOS2 nanotube
Post by: zh on June 13, 2016, 10:28

You may miss one step, i.e., the transformation of a hexagonal unit cell to an orthorhombic cell. 
In order to wrap an atomic sheet into a tube, it is better to first expand such sheet in an orthorhombic cell.

Title: Re: MOS2 nanotube and slab
Post by: saeed on June 15, 2016, 09:56

Hi .
Thanks for your reply .
Fortunately I could do that !
I also need to have MOS2 slab .
Can you please do me a favor and let me know how I can build it ?
(Some hints are enough !)

Thanks a lot .
regards,
Saeed.

Title: Re: MOS2 nanotube
Post by: zh on June 15, 2016, 10:10

Have you follow the steps listed in the following tutorial to construct the MoS2 slab and tube?:
http://quantumwise.com/publications/tutorials/item/100-mos2-nanotubes

In the 5th step of Instructions in the above link,  it shows how to do the transformation from hexagonal unit cell to an orthorhombic supercell.