Thank you very much Fecher and Michael. On Mon, Jul 27, 2015 at 12:11 PM, Michael Sluydts <michael.sluy...@ugent.be> wrote:
> It is recommended to make both your slab surfaces identical where > possible. The p21, p22 and p24 refer to the type of supercell used to > represent the surface. Since you are using a periodic model you are > imposing a strong symmetry on the surface, not all reconstructions can be > made within your unit cell, indeed for your dimer you will need a 2x1 > expansion, i.e. two cells next to eachother along the a axis. The symbols > (and possible angles) represent the shape and rotation of the resulting > cell (in this case p=primitive, c=centered). > > You can find more info in for instance: > Introduction to Solid State Physics - Kittel - about the description of > cells > and > Density Functional Theory: A Practical Introduction - Sholl and Steckel - > for the basics of how to model surfaces > > Muhammad Sajjad schreef op 27/07/2015 om 10:51: > > 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> 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> 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 < >>> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < >>> 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 >>> 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 >> listw...@zeus.theochem.tuwien.ac.athttp://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 19https://molmod.ugent.be >> >> >> _______________________________________________ >> 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 >> >> > > > -- > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 19https://molmod.ugent.be > > > _______________________________________________ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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