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Dear Olga,<br>
<br>
Olga Sedelnikova ha scritto:
<blockquote
cite="mid:AANLkTikxnOtZU-4sseQ57aeGdB-z52JNBw9EY_JSNnTn@mail.gmail.com"
type="cite"><font color="#330099"><font size="2"><font
face="comic sans ms,sans-serif">Dear All,<br>
I'm interesting in calculation of the Au monolayer (111)/graphene
slab. What PP for Au do you recommend for my purpose?<br clear="all">
</font></font></font></blockquote>
<br>
I think that your question should rather be "what kind of functional
should I use"? You should be careful when treating this system with the
commonly used DFT functionals, because I think that LDA would overbind
graphene to the Au surface, while PBE would probably not bind at all...
The problem, as you probably already know, is that these functionals
poorly describe dispersion forces such as the van der Waals
interaction. You might consider to explore some semi-empiric
corrections to DFT which account for this kind of interaction. Or you
may fix the graphene layer at the experimental distance and compute the
electronic structure properties with one of those two common XC
functionals.<br>
<br>
HTH<br>
<br>
Gabriele Sclauzero (EPFL)<br>
<br>
<blockquote
cite="mid:AANLkTikxnOtZU-4sseQ57aeGdB-z52JNBw9EY_JSNnTn@mail.gmail.com"
type="cite"><font color="#330099"><font size="2"><font
face="comic sans ms,sans-serif"></font></font></font><br>
-- <br>
Thanks,<br>
Olga Sedelnikova<br>
Nikolaev Institute of Inorganic Chemistry of SB RAS<br>
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