I am trying to do DFT calculations on ethanol adsorbed on Pd, both surfaces 111 and 100. I have the
cif file from the database and also I have built the new unit cell that explicitly shows face 111.
I need to slab of Pd, one of 100, the other 111, made by 5 layers of metal, 9 atoms per layer. I have tried with
VESTA (with this software I have obtained the new unit cell), but I cannot reproduce the slabs from the reference article, both in number and in geometry. Do you have a sort of guide/recipe idiot-proof to prepare correctly a slab for DFT simulations?