Sorry, I really don't know. I can only suppose that pseudo-H should be used to
saturate dangling bonds in semiconductors, to simulate a bulk
environment in a cluster or at the bottom layer of a slab. I think you should
not use saturation on metal atoms, but I can easily be wrong. Did you
dear Giuseppe,
Thanks for your suggestion. Actually what I understand that for ZnO NW
(nano-wire) pseudo-H of 1.5 (Zn) and 0.5 (O), but I have a metal Au, is at
the top of the ZnO-NW. So for Au, what I need? 0.75 pseudo-H or 1.75?
thanks
On Mon, Mar 2, 2015 at 3:09 PM, Giuseppe Mattioli <
Dear Bipul Rakshit
AFAIK the 0.50 and 1.50 pseudo-H atoms represent the best choice for
saturation of II-VI semiconductor dangling bonds. I've used the
corresponding vbc norm-conserving pseudopotentials to saturate ZnO
clusters with satisfactory results. If you really need a 1.75 H PP, you
