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<p><span style="font-size:12pt">Muhamad,</span></p>
<p><span style="font-size: 12pt;"> We did a adsorption of Au on Montmorillonite;</span></p>
<p><span style="font-size: 12pt;">Density Functional Theory Study of Au n (n 5 1–5) Clusters Supported on Montmorillonite<br>
</span></p>
International Journal of Quantum Chemistry 2012, 112, 3646–3654<br>
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This seems similar to what you are doing.<br>
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Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora@unam.mx><br>
<b>Enviado:</b> domingo, 26 de julio de 2015 02:15 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Reconstructed Si 100 surface</font>
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<p><span style="font-size:12pt">Muhamad,</span></p>
<p><span style="font-size:12pt"> </span>I do not understand what is what you want to do, if you want to passivate the dangling bonds then you need two H atoms.</p>
<p> Now, if you want to study how the H atoms move towards the Si surface then you have a different problem.</p>
<p> Which paper are you talking about? <br>
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Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Muhammad Sajjad <sajjadpu@gmail.com><br>
<b>Enviado:</b> domingo, 26 de julio de 2015 10:59 a. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users<br>
<b>Asunto:</b> Re: [Wien] Reconstructed Si 100 surface</font>
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<div>Thank you Pablo<br>
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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>
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<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>
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<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.
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Pablo<br>
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<div dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><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>
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<div>Dear Users<br>
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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.
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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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<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
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