wrapping around CNT

[tara]

Dear sir

 How to wrap few layers of  metal atoms (example titanium , nickle) all around cnt ? I am using ATK version 13.8.

[Umberto Martinez]

In many ways, but you can start by creating a metal nanowire and remove the atoms in the center to create some kind of tube.
You can use the different selection tools in the builder.

Then you can merge the two structures with the Bulk Tools>Merge cells or by simply drag and drop one into the other.

finally, move the carbon nanotube inside the metal tube.

If you follow the Builder tutorials online and become familiar with the Builder tools you should be able to perform all these operations quite easily.
http://quantumwise.com/publications/tutorials/builder

you can also wrap the metal layers to a tube similar to what is reported here http://quantumwise.com/publications/tutorials/builder/177-mos2-nanotubes
but I am not sure how "realistic" the structure will be.
Well, this is up to you to judge

[tara]

Dear sir

How to convert hexagonal unit cell to orthorombic unit cell in ATK 13.8 version.

I referred to  http://quantumwise.com/publications/tutorials/builder/177-mos2-nanotubes  but it is for older version and doesnt work for 13.8 version

Can you explain , in bulk tool-->supercell, what  values of A,B, C and A',B',C' should be given so as convert titanium hexagonal unit cell to orthorombic in order to tubewrap titanium???Also if after converting to orthorombic is there a need to swap axis??

[Umberto Martinez]

the tutorial works just fine with 13.8 version and even 2014.

Simply follow the instruction there: "The cell is hexagonal cell, but to make the tube it is necessary to have an orthorhombic supercell to work with. Therefore, open "Bulk Tools>Supercell" and use the settings as in the picture."
which are:
1 1 0
-1 1 0
0 0 1

which error did you get exactly?

[tara]

As given in this tutorial    http://quantumwise.com/publications/tutorials/item/100-mos2-nanotubes

 i followed all steps which included coverting hexagonal to orthorhombic by the above mentioned combination of super cell but in the end Mos2 did not wrap around in a proper tube rather it came out a wierd structure.
i have attached a screenshot of what i got.

Kindly help me form the tube

[Umberto Martinez]

It is indeed a weird structure!

Steps 6 to 10 are very delicate. Can you save and send the structure (save as python file) you obtain from these steps just before the wrapping?

[ams_nanolab]

Update your graphics card driver. This happens if the graphics driver is not installed

[tara]

i have atttached the python file just before wrapping Mos2.
"Bulk Tools>Supercell" and use the settings as in the picture."
which are:
1 1 0
-1 1 0
0 0 1

I have repeated 20 times in "B" direction and then did step 8,9,10.I am not able to tube wrap with this properly.

[Anders Blom]

Do you have the latest version of the plugin? If took your attached script and set the rotation angle to 360 in the tube wrapper, works perfectly.

(I really don't think this has anything to do with the graphics card.)

[shivgy]

This is because of graphics card only. I tried this and it is working fine. i am using 13.8.2

[tara]

i updated the my plugin version and now its working fine

[tara]

1) I tried to make a thicker and broader ring of titanium.The outer Ti atoms dont seem to have bonded.
What could be possible reason for it??
i have attached the python script

2)When i tried to insert the ring after applying dielectric all around oxide over the cnt, on merging ,the oxide disappears.Is it that after dielectric is put ,2 structures cant be merged with the dielectric??