i want to terminate the surface of my 2D material with a functional group
1. Using materials studio or other method to create surface
2. create your functional group
3. put the functional group on the surface and you may need test different adsorption postion where the functional group is
You may also use the ase tool to make slab and added functional materials on slab using add_adsorbate command. Explore it. It may be very helpful for you.
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