[Wien] supercell with surface bonded atom

[Chandrika]

Hello Wien users,
I want to calculate the energetics of oxygen bonded to C at the surface of SiC. I am uncertain about how to proceed. Would the following steps be correct?

(1) Create a SiC supercell (say 2x2x2) with vacuum slab (say 2 Ang). here I would use optimised SiC cell parameters.

(2) Can I proceed with the scf cycle or do I need to use MINI ?

(3) Create another supercell and add a single atom of oxygen over a C on the surface bordering the vacuum region. Do I need to use MINI again?

(4) Find the difference in cohesive energies in the two cells to determine the cohesive energy of C-O bonding on surface.

Would this be the correct way to do it? If anybody has publications on similar subjects please let me know.

Thank you in advance for your suggestions.
Best wishes,
Chandrika
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