[Wien] Reconstructed Si 100 surface

[Michael Sluydts]

Muhammad,

When you move the two Si atoms with the dangling bond towards eachother 
you will create a dimer on the surface, no extra passivation by H atoms 
is needed, just ensure you make your slab symmetric where possible. If 
you google Si recontructions you should find very exact geometrical 
information since this has been done many times before.

Best regards,

Michael Sluydts

Muhammad Sajjad schreef op 26/07/2015 om 17:59:
> 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 
> <mailto: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
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
>     <wien-bounces at zeus.theochem.tuwien.ac.at
>     <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de
>     Muhammad Sajjad <sajjadpu at gmail.com <mailto: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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-- 
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
https://molmod.ugent.be

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