[Pw_forum] HELP NEEDED REGARDING ADDITION OF HYDROGEN TO SI3N4-BETA

[siddheshwar chopra]

Dear All,
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.
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)?

Regards,

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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