Thank you Pablo But I am required to connect two Si atoms at the surface to reduce one dangling bond and then put H or may be H is not needed if both of the dangling bonds have possibility of omitting. I am reading the paper but could not understand although Fig. 2 is looking easy to understand. WHat is 2*1 or 2*2 or 2*4 ? are the super-cells like 2*1*1 or 2*2*1 etc.
On Sun, Jul 26, 2015 at 6:22 PM, delamora <[email protected]> wrote: > 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:* [email protected] < > [email protected]> en nombre de Muhammad Sajjad < > [email protected]> > *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. > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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