[Wien] Reconstructed Si 100 surface

Mon Jul 27 11:06:33 CEST 2015

Google p 2x1 reconstruction
However, I strongly suggest that you read some textbook on surface science, whithout knowledge what the surface reconstruction means, it does not make sense to calculate anything

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajjadpu at gmail.com]
Gesendet: Montag, 27. Juli 2015 10:51
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Reconstructed Si 100 surface

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<mailto: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<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.
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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
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Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.