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-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@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.sluy...@ugent.be<mailto:michael.sluy...@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 <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. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- 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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
