[ase-users] adding adatom on upper terrace of fcc211 stepped surface

Abid Channa abid_channa04 at yahoo.com
Mon Feb 5 18:51:19 CET 2018


Hi ASE users,
I am trying to add adsorbate like Pt at upper terrace near step edge on Pt(211) stepped surface. I am trying simple following script and I am getting this error 
 
'position cannot be a name.')

TypeError: If the atoms are not made by an ase.build function, position cannot be a name.

My script is :
 
from ase.build import fcc211, add_adsorbate

from ase.visualize import view

atoms = fcc211('Pt', size=(6,5,5))

add_adsorbate(atoms, 'Pt', 1.5, 'ontop')

atoms.center(vacuum=10.0, axis=2)
view(atoms)
Is there any mistake in my script because fcc211 surface mostly not supported special adsorption sites like simple slabs/surfaces.Also attached my stepped surface snapshot.


___________________________________
           
                 ABID  ALI 

Theoretical Chemistry
Science Institute, University of Iceland

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