[DFTB-Plus-User] Gold Fermi Energy

[Gabriele Penazzi]

Hi Alessandro,

you can calculate it with dftb itself, and be sure to be consistent with
your parameter set.
Anyway, if you have a "normal" junction with fermi level deep between
Homo-Lumo gap, I don't think it makes a huge difference besides an
overall shift, excess/defect charges should be compensated in the gold
buffers. But once you have one, be consistent.

Best,
Gabriele


On 02/03/2015 09:37 AM, Alessandro Pirrotta wrote:
> Dear DFTB+ community,
>
> I would like to ask you if there is a correct value for the Fermi
> energy of gold.
> I am running an electron transport calculation of molecular junction
> with Au(111) and I am supposed to set the Fermi energy for the metal
> junction.
> I have found different values such -4.8 eV, -5.1 eV and -5.53 eV and I
> do not know on what basis I should pick one of them.
>
> Kind regards,
> Alessandro
>
> *Alessandro Pirrotta*
> PhD student
>
>  
>
> *Faculty of Science**
> *Department of Chemistry &
> Nano-Science Center
> University of Copenhagen
> Universitetsparken 5, C321
> 2100 Copenhagen Ø
> Denmark
>
> DIR +45 21 18 11 90
> MOB +45 52 81 23 41
>
> alessandro.pirrotta at chem.ku.dk <mailto:alessandro.pirrotta at chem.ku.dk>
>
> alessandro.pirrotta at gmail.com <mailto:alessandro.pirrotta at gmail.com>
>
> www.ki.ku.dk <http://www.ki.ku.dk/>
>
>
>
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-- 
--
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
mobile: +49 (0) 151 19650383

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