[DFTB-Plus-User] Gold Fermi Energy

[Alessandro Pirrotta]

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
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