QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: anshul12 on October 7, 2012, 19:08

Title: carbon nano tube
Post by: anshul12 on October 7, 2012, 19:08

Dear ATK team,

can  you do help me , my problem is i want to make branch type carbon nano tube device but i could not define the electrode in structure .please help me of this problem ( see attach  python script)

Title: Re: carbon nano tube
Post by: zh on October 9, 2012, 03:19

There are two difficult points to construct the electrodes for your configuration:
1). The transport direction  is predefined to be along the z direction in the two-probe system of ATK.
2). The directions perpendicular to the transport directions have periodic boundary. In the case of the short straight tube is connected to the electrodes, a large vacuum should be included.

Title: Re: carbon nano tube
Post by: mads.engelund on October 9, 2012, 16:23

As zh said, the two electrodes have to be aligned. This is a constraint of ATK that will remain for the foreseeable future.

A way around this constraint could be to make two crossings.
I have made a sketch of what I mean in the attached *.py file.

But do not use this input file, it has not been constructed carefully, it is only an example of what I mean.