[DFTB-Plus-User] DFTB parameter sets for hydrogenated graphene and fluorinated graphene

[Gabriele Penazzi]

On 08/04/2015 08:03 AM, JhonY. I. wrote:
> I'd like to obtain the reasonable electronic band structures of
> H-graphene and F-graphene using DFTB.
> However, the results obtained from "halogen" mio parameter set showed
> too large band gap and the incorrect band structure shape compared to
> DFT results.

Hi Young,

I made some work on F functionalized graphene nanoribbons sometimes ago
and the pbc set delivered results in good agreement with DFT, even
though not natively born for this application. It may depend on the
system (my case was edge functionalisation) but I would give it a try,
you can find it on dftb.org.

Regards,
Gabriele

>  
> If you have good parameter sets for these systems, would you let me know
> what they are in dftb site or send your files to me?
>  
> Incidentally, is there a good tutorial file for the development of DFTB
> paramter sets for certain new system using DFT calculation?
>  
> Thanks for your help in advance.
>  
> Best regards,
>  Young
> 
> 
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Dr. Gabriele Penazzi
BCCMS - University of Bremen

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