Welcome To Support Community

Materials Studio

Advanced Search
Ask Search:
karankaran 

Construct a self-define simulation cell

Hi,
I want to create a cubic box (for example 20 * 20 * 20 Angstrom^3) with a CNT with specified length and diameter in its middle in materials studio.

Is that possible in materials studio? I try this, but I don't know how to transfer CNT in the center:
1- build - build nanostructure- single-walled CNT - periodic
2- build - symmetry- supercell - increase C (z direction)
3- build - symmetry- lattice parameter - change a,b to desire value- change gamma to 90 
(attach file)

 Now, how can I transfer the CNT to the Center of the box?

Thanks,
Karan
Best Answer chosen by karan
reinierreinier
Hi Karan,

You can use a Centroid for this. After step 3:
4. Select any atom, right click, Select Fragment
5. On the Sketch toolbar, click Centroid.
6. Select the Centroid
7. In the Properties Explorer, set FractionalXYZ to (0.5, 0.5, 0.5)
8. Press Delete to delete the Centroid

Good luck!
Reinier

All Answers

reinierreinier
Hi Karan,

You can use a Centroid for this. After step 3:
4. Select any atom, right click, Select Fragment
5. On the Sketch toolbar, click Centroid.
6. Select the Centroid
7. In the Properties Explorer, set FractionalXYZ to (0.5, 0.5, 0.5)
8. Press Delete to delete the Centroid

Good luck!
Reinier
This was selected as the best answer
karankaran
Thank you a lot for your accurate answer

Bests,
Karan