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 <delam...@unam.mx
<mailto:delam...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
<wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> en nombre de
Muhammad Sajjad <sajja...@gmail.com <mailto:sajja...@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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