[QE-users] Adsorption energy between charged slab + anion

[Kazume NISHIDATE]

> No dipole correction will ever compensate a charged slab. Not to mention the fundamental (not 
> numerical) issue raised by Giuseppe. SB

Yes, but I just wanted to comment on the original post of Nam Tran
because it seemed me the beginning of the thread.

> 2021/02/23 19:03、Nam Tran <vnt981 at uowmail.edu.au>のメール:
> 
>>>> I would like to calculate the adsorption energy of a negative anion NO3- with a positive slab (The total system is neutral). I cannot use the convention formula Eds = E(slab+anion) - E(slab) - E(anion) because of the charge compensation when calculating the energy of charged slab and charge adsorbate.

He mentioned that the total system is neutral.
So there must be a weak dipole moment between the slab and the molecule.

In this case, the adsorption energy must be calculated 
with help of the dipole correction.


best regards
kazume
敬具　西館

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com