QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: licoral on September 2, 2009, 05:02

Title: how to build the electrodes in a hexagonal style
Post by: licoral on September 2, 2009, 05:02

Hi, everyone!
if I can build the electrodes in a hexagonal style, how to wirte it and deal with the equivalent_atoms.

Recently, I am trying  to calculated the current of a CNT, and the voltage in a rang(0,2.01,0.2),
and print it one by one,
please give me a help.

thank you very much!

Title: Re: how to build the electrodes in a hexagonal style
Post by: zh on September 2, 2009, 07:37

For your 1st question, you may use "Bulk Builder" to create your system or choose a metal with hexagonal structure (e.g. Mg) from "Crystal Cupboard".  

For your 2nd question, you may use "Nanotube Grower", "Atomic Manipulator", and "Nanolanguage Scripter" to prepare the input script files by yourself. It is not a hard thing to do them using VNL.  Please do not wish other people help you to prepare all of what you want. Actually, they do not know all of what you want. They may just give you some suggestions and outline the procedure of preparing input file.  

Title: Re: how to build the electrodes in a hexagonal style
Post by: Anders Blom on September 2, 2009, 07:42

Searching the Forum for old answers is always a good idea ;)

See http://quantumwise.com/forum/index.php?topic=19.0 for current/voltage curve.

Title: Re: how to build the electrodes in a hexagonal style
Post by: rahulprajesh on September 2, 2009, 07:56

Go through this tutorial it will help  you understand bulk builder and atomic manipulator tool for designing shaped electrodes.

http://www.quantumwise.com/documents/tutorials/Tutorial_GoldMonowire.pdf