Muhamad,
I do not understand what is what you want to do, if you want to
passivate the dangling bonds then you need two H atoms.
Now, if you want to study how the H atoms move towards the Si surface
then you have a different problem.
Which paper are you talking about?
Pablo
________________________________
De: wien-boun...@zeus.theochem.tuwien.ac.at
<wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad
<sajja...@gmail.com>
Enviado: domingo, 26 de julio de 2015 10:59 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Reconstructed Si 100 surface
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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