[Wien] Reconstructed Si 100 surface

[Muhammad Sajjad]

Dear Delamora and Michael
Many thanks for informative suggestions.
 I am intended to study electronic properties of Si (100) of thickness 1
nm. I am asked to introduce dimers instead of using H. But my question is
"one surface of the Si 100 must be passivated by hydrogen or not?"Like If
ones introduce dimer on the top (maximum Z) then bottom (minimum Z) must be
passivated or not? Can we introduce dimers on both surfaces (top & bottom).
I am reading the paper ( http://pubs.acs.org/doi/pdf/10.1021/jp509095t ).
What does it means P21, P22, P24 reconstructions?

Many thanks


On Sun, Jul 26, 2015 at 10:51 PM, Michael Sluydts <michael.sluydts at ugent.be>
wrote:

>  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> 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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>
>
> --
> ir. Michael Sluydts
> Center for Molecular Modeling
> Ghent University
> Technologiepark 903
> 9052 Zwijnaarde, Belgium
> tel. +32 (0)9 264 66 19https://molmod.ugent.be
>
>
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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