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Different Valence in Hydrogen

Posted: Tue Apr 17, 2012 11:00 am
by b_lack
I have a silly question about Hydrogen POTCAR, theres 4-types of input : H, H0.5, H0.75, H1.25 and H1.25
I'm still quite not too understand the different valence in hydrogen POTCAR, especially the non-integer part.

Is it possible theres a half-electron in hydrogen (for H0.5 input) or other non-integer valence? or there's any explanation about this one?

Thanks, ^_^

Different Valence in Hydrogen

Posted: Tue Apr 17, 2012 1:39 pm
by admin
the H-potentials with a non-integer number of valence electrons were ONLY
generated for the purpose to passivate dangling bonds on certain semiconductor surfaces.

Different Valence in Hydrogen

Posted: Wed Apr 18, 2012 3:11 am
by b_lack
Thank you very much, ^_^

Different Valence in Hydrogen

Posted: Mon Apr 23, 2012 6:31 pm
by apple
Pursing this thread, how should one decide on the atomX-H bond lengths for H atoms with different no. of valence electrons (non-integer and integer values) when passivating dangling bonds of bottom layer X atoms? That is, should the distance be adjusted (increased/decreased) when going from H with 1 e to H with 1.25 e? Can someone please comment on it.
Thanks.