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<div class="moz-cite-prefix">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).<br>
<br>
You can find more info in for instance: <br>
Introduction to Solid State Physics - Kittel - about the
description of cells<br>
and <br>
Density Functional Theory: A Practical Introduction - Sholl and
Steckel - for the basics of how to model surfaces<br>
<br>
Muhammad Sajjad schreef op 27/07/2015 om 10:51:<br>
</div>
<blockquote
cite="mid:CA+9d70XDUrQVwZknxf=LNMaxdv8bTiUTkY3Pn+Bw5PghbfyJDg@mail.gmail.com"
type="cite">
<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 moz-do-not-send="true"
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 moz-do-not-send="true"
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
moz-do-not-send="true"
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"
color="#000000" face="Calibri,
sans-serif"><b>De:</b> <a
moz-do-not-send="true"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"
target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>
<<a moz-do-not-send="true"
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
moz-do-not-send="true"
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>
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<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>
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<pre cols="72">--
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Center for Molecular Modeling
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