<div dir="ltr"><div><div><div>Dear Delamora and Michael<br></div>Many thanks for informative suggestions. <br></div> 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 ( <a href="http://pubs.acs.org/doi/pdf/10.1021/jp509095t">http://pubs.acs.org/doi/pdf/10.1021/jp509095t</a> ). What does it means P21, P22, P24 reconstructions? <br> <br></div>Many thanks <br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jul 26, 2015 at 10:51 PM, Michael Sluydts <span dir="ltr"><<a href="mailto:michael.sluydts@ugent.be" target="_blank">michael.sluydts@ugent.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Muhammad,<br>
<br>
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.<br>
<br>
Best regards,<br>
<br>
Michael Sluydts<br>
<br>
Muhammad Sajjad schreef op 26/07/2015 om 17:59:<br>
</div><div><div class="h5">
<blockquote type="cite">
<div dir="ltr">
<div>Thank you Pablo<br>
</div>
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.<br>
<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sun, Jul 26, 2015 at 6:22 PM,
delamora <span dir="ltr"><<a href="mailto:delamora@unam.mx" target="_blank">delamora@unam.mx</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>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.</p>
<p>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.</p>
<p>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.
<br>
</p>
<br>
Pablo<br>
<div style="color:rgb(0,0,0)">
<hr style="display:inline-block;width:98%">
<div dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b>
<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>
<<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
en nombre de Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com" target="_blank">sajjadpu@gmail.com</a>><br>
<b>Enviado:</b> domingo, 26 de julio de 2015 04:44
a. m.<br>
<b>Para:</b> wien<br>
<b>Asunto:</b> [Wien] Reconstructed Si 100 surface</font>
<div> </div>
</div>
<div>
<div>
<div>
<div dir="ltr">
<div>Dear Users<br>
</div>
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.
<br>
<div>
<div>
<div>-- <br>
<div>
<div dir="ltr">
<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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</blockquote>
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-- <br>
<div>
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<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
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</pre>
</blockquote>
<br>
<br>
</div></div><span class="HOEnZb"><font color="#888888"><pre cols="72">--
ir. Michael Sluydts
Center for Molecular Modeling
Ghent University
Technologiepark 903
9052 Zwijnaarde, Belgium
tel. +32 (0)9 264 66 19
<a href="https://molmod.ugent.be" target="_blank">https://molmod.ugent.be</a></pre>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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