[ase-users] Building geometry of adsorbate with 1/2 ML coverage

[Kelsey Levine]

Hello ASE Users,

I would like to build the geometry of an adsorbate on the four-fold hollow site of copper (100) at 1/2 ML coverage with c(2x2) ordering. I would like to match the geometry shown in Figure 4.17c of Sholl and Steckel’s Practical Introduction to DFT or Figure 6 of this paper: https://doi.org/10.1021/jp1078983 <https://doi.org/10.1021/jp1078983> I have successfully set up the geometry and run the calculation for a 2x2 supercell with 4 copper atoms in each layer and two adsorbates. I would like to reduce the size of my system to include only two copper atoms in each layer and one adsorbate to reduce computational time. I can build a (1x2) or (2x1) supercell with ASE but with periodic boundary conditions, the adsorbates are not located in the correct locations relative to each other. I can delete the extra atoms from my initial geometry in VESTA, but I wanted to know if it possible to build this geometry using ASE alone (also so I can see what the lattice vectors are).
Thank you,
Kelsey Levine
Cornell University



Desired geometry


c(2x1) overlayer 
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