I am trying to create a H-terminated surface on both sides of the slab. generate_adsorption_structures or adsorb_both_surfaces is only putting H on one top site. I have more than one top sites.
Si1110 = Structure.from_file(‘Si110_10L.vasp’)
asf = adsorption.AdsorbateSiteFinder(Si1110)
[PeriodicSite: Si (0.9667, 4.0072, 25.8708) [0.2500, 0.7327, 0.7434], PeriodicSite: Si (2.9002, 2.8287, 25.8708) [0.7500, 0.5173, 0.7434]]
When I use generate_adsorption_structures, it only put one H on one top site. While adsorb_both_surfaces put two H on both side of the slab on top sites.
ads_struc = asf.generate_adsorption_structures(adsorbate, repeat=[1, 1, 1])
What I am looking for is to cover all the top sites with H on both sides of the slab. Can someone help me with this?
Thanks in advance