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?


You can use ASE.

enter image description here

  • Cut the (111) surface with ASE:

    from ase.io import read, write
    from ase.build import surface
  • The 111 slab with five atomic layers:

enter image description here

To obtain 9 atoms in each layer you may need to make a matrix transformation with VESTA.

Hope it helps.


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