[QE-users] Adsorption studies

[Paolo Costa]

 Dear experts,

I got nonsense value of adsorption energy by computing 4-iodoanisole on top
of TiO2 anastase surface (101).
By calculating : (Esurface+anisole)-Eanisole-Esurface, I got an adsoprtion
energy of 0.66 ry (8.98 eV), which is too high.
Now I am trying to apply the dipole correction to see if this is the
problem causing an unusual adsorption energy.

In the following link you can find the output files:
https://www.dropbox.com/sh/edijwg1kyp7gx31/AACD7Up1XIIULbJFToLNqsUra?dl=0

I would be glad to receive any suggestions to understand the problem.

Thanks.


-- 
Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
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