Topics

1

General Questions and Answers / How to calculate the mean free path of curved graphene?

« on: March 21, 2020, 07:23 »

Hello,
          How to calculate the mean free path of curved graphene in ATK?
          Thank you!

2

General Questions and Answers / How to create the unzipped carbon nanotube?

« on: October 2, 2017, 16:25 »

Hello,
I want to create the unzipped carbon nanotube, as the picture shows. Unzipping carbon nanotube can be realized in experimental by longitudinal  scissoring.
But I do not know how to build the model.

Thank you!

3

Installation and License Questions / Failure to start: a “UnicodeDecodeError”

« on: December 8, 2016, 08:57 »

Hello,

           ATK fail to start after the installation in Linux.   UnicodeEncodeError that  'ascii' codec can't decode byte 0xe4 in position 1: ordinal not in range(128) occurred.  I noticed that the username,  the directory and filename do not contain  some Unicode characters.
           Thank you !

4

General Questions and Answers / Questions on MD simulaton

« on: March 30, 2015, 11:51 »

I am  performing  a MD simulation in ATK. But I have two questions:
1.I choose NVT Berendsen for NVT simulations,but I don't find the algorithm for Newton's Law which offers?
2.where can I set boundary conditions?
Thank you!

5

General Questions and Answers / Can ATK simulate the relation between temperature and transport property(I-V)?

« on: March 22, 2015, 15:03 »

Hello! I am trying to study the effect of temperature(a true physical temperature) on transport properties of graphene.
And, I know that the "temperature"  in ATK is not a true physical  temperature by browsing related questions. How can I solve this problem?
Thank you!