[Pw_forum] Layer Relaxation: Adsorption Phenomenon

[Elliot Menkah]

Dear all,
I've noticed from literature that in modeling adsorption phenomenon,
most researchers fix the lower portions of the slab in use whiles
allowing, usually the three(3) layers, to relax.
Is there any experimental and theoretical physics that serves as a
guidance to that or its merely a matter of making the job less
computationally expensive.

If its merely a computational resource problem, would it make scientific
sense to allow all layers of the slab to relax in such a study if one
has enough computational power?

I'm sorry if this question may seem off subject regarding the primary
focus of this forum. I would appreciate it dearly if answered.

Thank you,
Kind Regards,
Elliot.

-- 
Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: esmenkah at knust.edu.gh
           elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com