Hello all,
I am using pymatgen to generate the adsorption structures for 5 different bimetallic slabs. The code I am using is:
asf = AdsorbateSiteFinder(slab_struct)
mol_coords = [[0.0000,0.0000,0.0000],
[0.33333,0.6400,0.0000]]
adsorbate = Molecule([“H”,“H”],mol_coords)
ads_structs = asf.generate_adsorption_structures(adsorbate, repeat=None, find_args={“distance”:0.7})
print(len(ads_structs))
The problem that I have is that I am using 5 different bimetallic systems: A90%B10%, A80%B20%, A70%B30%,A60%B40%, A50%B50%. Although my surfaces are very different for all the slabs I get the same number of sites. There is no way my surface with only 1 B atoms has the same number of adsorption sites of the system with 10 B atoms. So I believe I am doing something wrong here but I do not understand what it is. Can anyone help me with it?
Thanks in advance,