[DFTB-Plus-User] Gold Fermi Energy

[Alessandro Pirrotta]

Dear Gabriele,

Thank you for your email. I have run the attached script and I get a gold
Fermi energy of -2.9 eV.
Do I want it to be close to the experimental value or do I take any value
my parameters give me and use it for the transport calculation?
The input files are attached.

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

alessandro.pirrotta at gmail.com

www.ki.ku.dk

On 3 February 2015 at 10:09, Gabriele Penazzi <penazzi at uni-bremen.de> wrote:

>  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
>
> alessandro.pirrotta at gmail.com
>
> www.ki.ku.dk
>
>
> _______________________________________________
> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
> --
> --
> 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
>
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150203/c3331bab/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: gold.gen
Type: application/octet-stream
Size: 596 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150203/c3331bab/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd
Type: application/octet-stream
Size: 341 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150203/c3331bab/attachment-0001.obj>