[Wien] Reconstructed Si 100 surface

[Muhammad Sajjad]

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 <delamora at unam.mx> 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:* 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.
>  --
>  Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
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>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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