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

[Bálint Aradi]

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 ?

 The mio set should be fine. Even if technically possible in some cases,
one should not mix various sets within a calculation.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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