Different Valence in Hydrogen

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b_lack · #1 Post by **b_lack** » Tue Apr 17, 2012 11:00 am

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, ^_^

#2 Post by **admin** » Tue Apr 17, 2012 1:39 pm

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.

b_lack · #3 Post by **b_lack** » Wed Apr 18, 2012 3:11 am

Thank you very much, ^_^

apple · #4 Post by **apple** » Mon Apr 23, 2012 6:31 pm

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.