QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: ragnihotry1 on August 4, 2009, 22:58

Title: Nanotube Graphene Junction
Post by: ragnihotry1 on August 4, 2009, 22:58

Could anybody help me to make a junction between nanotube and graphene.  Would it be available any script?

Agni

Title: Re: Nanotube Graphene Junction
Post by: serhan on August 5, 2009, 22:25

Hi Agni. Welcome to the forum!

Could you please give a reference of the geometry, then we'd help you more.

Cheers,
Serhan

Title: Re: Nanotube Graphene Junction
Post by: ragnihotry1 on August 6, 2009, 00:24

Dear Serhan,

Please find attached a document for CNT-Graphne junction.  Could you please get me a sample script for this type of junction?

Many thanks,

Agni

Title: Re: Nanotube Graphene Junction
Post by: Anders Blom on August 6, 2009, 09:36

This is a very complex - and interesting - system, which requires a lot of thought and considerations. Not least: how do you imagine this to form a transport system? What would be the electrode?

The algorithms they use can probably easily be reimplemented in Python, if you have all the details. Perhaps you can get those from the authors of the article (also don't forget to read Ref. 1).

I don't think anyone else can help you write the script, however, this is a big task.

Title: Re: Nanotube Graphene Junction
Post by: serhan on August 6, 2009, 16:44

Hi Again,

As Dr. Blom said, the system is very complex. However, I have an idea. If you can import graphene and CNT coordinates and move the cordinates of graphene to position it under the CNT, you may obtain the geometry. For re-positioning the atoms of a configuration please consider this thread: http://quantumwise.com/forum/index.php?topic=76.0

If you do please let us to see it ;)

Cheers,
Serhan