QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on January 14, 2018, 18:58

Title: Phosphorene Nanotube
Post by: abhishek77492652 on January 14, 2018, 18:58

Hi Sir,

How to make phosphorene  armchair and zigzag SWNT. Please provide tutorial.

Regards,
Vinayak Musle

Title: Re: Phosphorene Nanotube
Post by: Ulrik G. Vej-Hansen on January 15, 2018, 12:52

This tutorial describes the procedure for creating a nanotube from a 2D material:

https://docs.quantumwise.com/tutorials/mos2_cnt/mos2_cnt.html

Title: Re: Phosphorene Nanotube
Post by: abhishek77492652 on January 16, 2018, 13:38

Hi,

Thank you for response, I have formed zig-zag and armchair nanotubes of phosphorene following the tutorials suggested by you. I have made armchair nanotube properly but while making zig-zag nanotube i am facing proble as bons are not connected as shown in papers. I have attached the file please have a look and suggest me how to make correct one.

Regards,
Abhishek

Title: Re: Phosphorene Nanotube
Post by: Ulrik G. Vej-Hansen on January 16, 2018, 16:05

In VNL, bonds are only visual, they do not signify anything about the interaction between the atoms, as these are determined by the choice of calculator. I suggest you go "Properties" and increase the fuzz factor a little. Maybe this will show the bonds you are expecting?

Otherwise, please provide a python file of the configuration you got and a picture, or even better, a configuration file (f.ex. .xyz) of the configuration you expected to get.