[DFTB-Plus-User] What SK set for modeling CNTs?

[Gabriele Penazzi]

On 06/06/2012 01:26 AM, Woiczikowski, Paul Benjamin wrote:
>
> Hi,
>
>  
>
> can anyone comment on what would be the best choice for the SK
> parameter set when modeling carbo-nanotubes? At the end, I want to
> carry out transport calculations of CNT---(org. or biological
> molecules)---CNT systems. Is it reasonable  to use, e.g.  pbc or
> matsci for the bulk electrode part and the mio set for the contact
> area between molecule and CNT ?
>
>  
>

Hi Ben,

in the past I did some test compared with pseudopotential/atomic basis
with the mio and it seems to perform well for SWCNTs.

I personally didn't use pbc or matsci, but I wouldn't wonder if they'll
do the job, too. But as you want to put some biological molecules
inside, hopefully you can have all you need in the mio already and stay
on one set, as suggested by Balint.

> Also, does anyone know a non-commercial code which can build capped CNTs?
>

I'm not aware of any, I looked for it for a while, too. Speaking about
commercial codes there's some utilities in Accelrys Material Studio and
Quantum Wise ATK

Gabriele

[cut]

-- 
Dr. Gabriele Penazzi
BCCMS - University of Bremen

http://www.bccms.uni-bremen.de/
http://sites.google.com/site/gabrielepenazzi/

phone: +49 (0) 421 218 62337
fax: +49 (0) 421 218 62770

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