<div dir="ltr"><div><div><div>Dear All,<br></div>I am a beginner and learning the
building of structure properly before starting any calculations. I am
using Avogadro to build one. I have a doubt and hope that the learned
community will help me in understanding this. <br>
</div>Please find attached the supercell (4x4x1) of beta Si3N4. One file
is without Hydrogen and another is with Hydrogen. I wish to know how to
add hydrogen? The hydrogens when added are sticking out of the
supercell. If I am trying to add vacuum in Avogadro by increasing the
"C" parameter to above 2.91910, then the full structure is expanding. So
please tell me how should I add vacuum and how should I add hydrogens?
Does hydrogen have to be added to saturate the dangling bonds (which
seems logically yes too)?<br>
<br></div>Regards,<br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><span style="color:rgb(204,0,0)"><span style="color:rgb(153,0,255)"><b>Dr. Siddheshwar chopra,</b></span><br></span><span style="color:rgb(116,27,71)"><i>M.Sc., Ph.D (Physics)<br>
Assistant Professor (Physics),<br></i></span></div><span style="color:rgb(116,27,71)"><i>Amity University, Noida, India.</i></span><span style="color:rgb(116,27,71)"><i><br></i></span><br></div>
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