[Wien] Reconstructed Si 100 surface

[delamora]

Muhamad,

        We did a adsorption of Au on Montmorillonite;

Density Functional Theory Study of Au n (n 5 1-5) Clusters Supported on Montmorillonite

International Journal of Quantum Chemistry 2012, 112, 3646-3654

This seems similar to what you are doing.

                Pablo

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: domingo, 26 de julio de 2015 02:15 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Reconstructed Si 100 surface


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-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 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 <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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