This discussion appears to be useful, and hopefully the structures people are sending will help.
That said, there is one deeper issue with this thread. If the intent is to calculate a thin hydrogen terminated silicon layer for which there is experimental data then the model(s) are reasonable. It is also relevant if the idea is to learn about surface calculations. However, if the intent is to model a hydrogen terminated Si (001) surface it is extremely unlikely that any of the models are relevant. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 20, 2015 08:54, "delamora" <delam...@unam.mx> wrote: > Here I send a possible structure, but it needs optimization. > > > Pablo de la Mora > > > ------------------------------ > *De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad < > sajja...@gmail.com> > *Enviado:* lunes, 20 de julio de 2015 04:22 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* Re: [Wien] Metallic Behavior of Si 100 layer > > Dear Delamore and Oleg > Thank you very much for your kind suggestions. > > @Delamore: The attached structure is in fine symmetry and I am trying this > for further calculations and will update once done with the calculations. > > @Oleg: I understood your point. Dangling bonds and less than required > Si-Si distance are prominent reason of sending the Si 100 in metallic > category. Could you please guide me how to add second H atom at the surface > with Si? If possible please add the structure your made. > > True Regards > M. Sajjad > KAUST, KSA. > > > On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel <oru...@lakeheadu.ca> wrote: > >> In addition to that: The surface is truncated in a way that each Si has >> *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed >> to passivate dangling bonds. I enclosed a sketch (I hope it will come >> through) where the proposed changes are shown for one Si atom. Note that >> the H-atoms are oriented to keep tetrahedral coordination of Si. >> >> I hope it will help >> Oleg >> >> >> On Jul 19, 2015, at 3:00 PM, delamora <delam...@unam.mx> wrote: >> >> >> >> Sorry, I wanted to say "symmetrize" >> >> >> >> >> >> De: wien-boun...@zeus.theochem.tuwien.ac.at < >> wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de delamora < >> delam...@unam.mx> >> >> Enviado: domingo, 19 de julio de 2015 02:56 p. m. >> >> Para: A Mailing list for WIEN2k users >> >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer >> >> >> >> If you systematize your system you will have a much simpler problem; >> >> Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I >> averaged the positions of the atoms above the plane and the equivalent atom >> below this plane. >> >> After this "sgroup" changed the structure to a simpler and more >> symmetric one. >> >> >> >> Now, here you have 4 Si layers, maybe you can grow the thickness of >> your system. >> >> >> >> 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, 19 de julio de 2015 06:16 a. m. >> >> Para: A Mailing list for WIEN2k users >> >> Asunto: Re: [Wien] Metallic Behavior of Si 100 layer >> >> >> >> Thank you Oleg, the structure file is attached herewith. >> >> >> >> On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel <oru...@lakeheadu.ca> >> wrote: >> >> Including the structure file would be helpful. >> >> Oleg >> >> On Jul 19, 2015 12:24 AM, "Muhammad Sajjad" <sajja...@gmail.com> >> wrote: >> >> Dear User >> >> After relaxation, the Si 100 layer saturated with H is behaving like >> a metal. I am unable to find its reason or some wrong approach followed in >> my calculations. Could you please guide me? >> >> >> >> Many thanks >> >> Muhammad Sajjad >> >> >> >> >> >> _______________________________________________ >> >> 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 >> >> >> >> >> >> _______________________________________________ >> >> 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 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 >> > <Si-surface.pdf> >> >> _______________________________________________ >> 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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