[Wien] Reconstructed Si 100 surface

[delamora]

This is the same that I simplified and symmetized. If you are going to add H then you need set the space group as P1 (#1) so the H can move freely and not in a symmetrical path.

Now, if you use my proposed structure then you can put inversion (SG P-1, #2) and add two H, one on each surface, but in a symmetric way.

Other thing, maybe my proposed structure is too small and your structure is ok, but I would symmetrize as I explained in an earlier message.

                       Pablo
________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad <sajjadpu at gmail.com>
Enviado: domingo, 26 de julio de 2015 04:44 a. m.
Para: wien
Asunto: [Wien] Reconstructed Si 100 surface

Dear Users
Kindly guide me how to reconstruct Si 100 layer? The Si 100 structure is attached here with. It has two dangling bonds on both surfaces (Top and Bottom). My intension is to keep one dangling bond on the top and bottom surfaces that will be saturated by H addition.
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Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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