I am trying to model the adsorption of charged atom (Zn2+) on the metallic surface using VASP. How to apply a +2 charge on Zn in my calculation?
Since NELECT assumes total charge (metallic surface + Zn), is it the right flag to use? Or are there any other better methods to define Zn2+ in my structure and calculation?
Dear Abhishek ..
In a (typical) DFT calculation, you cannot select how many electrons are in each fragment of the system. Maybe you could try the "constrained DFT", which allows you to locate the charge in a fragment (e.g. the Zn2+ cation).
However, if you adsorb a cation on a metal surface, you may have a charge transfer. Thus, I think "NELECT" will be enough. VASP will find (in principle!) the real ground state of the system. So, if the the Zn atom has a real 2+ charge, VASP should be able to locate the charge there.
Best,
Fernando
I suppose that the ion is neutralized in adsorption complex with the metal surface due to the free electron gas in the metal.
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