QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: soumyam on November 3, 2015, 18:18

Title: Building Y-Junction nanotube
Post by: soumyam on November 3, 2015, 18:18

Hi.

I am trying to buid a Y-Junction nanotube, i.e., a junction where three nanotubes  with chosen chirality meet. Being a first time user I guessed that it is better first to be able to join two nanotubes properly, like the figure 1 ,(attached) taken from the link http://docs.quantumwise.com/tutorials/cnt_junctions.html . I was able to construct the structure shown in the attached figure 2 (PFA). I was wondering which tool can help me to join the two tube completely like figure 1. Any suggestion in this matter will be greatly appreciated.

Thanks in advance,
Soumya

Title: Re: Building Y-Junction nanotube
Post by: Jess Wellendorff on November 4, 2015, 16:11

Dear Soumya,

This is definitely possible with VNL. You have many tools available which you can use to move or rotate your structure and atoms.
You may need to become familiar with such tools first since your task is kind of an advanced one.
The tutorial you mention is a good one, also notice that in the last part two tubes are joint together.
You can get inspiration from there.

Here more references:
http://docs.quantumwise.com/tutorials/vnl_3d_view.html
http://docs.quantumwise.com/tutorials/cnt_capping.html
and in general all builder tutorials http://docs.quantumwise.com/tutorials/vnl_builder.html

and do not forget to print out our CNT periodic table!
https://www.quantumwise.com/documents/cntTable.pdf

If you have more specific qestion feel free to ask on our user forum
http://forum.quantumwise.com/

Also note that you can request a free academic VNL license http://quantumwise.com/free-trial/free-vnl
This includes ATKClassical which in your case, you can use to perform quick optimizations of your CNT structures junctions.
From the Builder user Coordinate Tools-> Quick Optimizer

Title: Re: Building Y-Junction nanotube
Post by: soumyam on November 5, 2015, 14:03

Thank you. But, I want to know more about how to join two nanotubes completely like the attached figure_1.

Thanks,
Soumya

Title: Re: Building Y-Junction nanotube
Post by: Jess Wellendorff on November 10, 2015, 15:41

Hmm, it looks like the two tubes are very different in diameter. I'm not sure they will easily form a geometrically simple interface. How about using tubes that are not too different in diameter, and then use the QuickOptimizer to relax the atoms at the interface?