I want to simulate a reaction on different terminations of TiC (Mxene). carbon-terminated TiC (Mxene) surface is a system that I need. I don't want to create a new slab.
Mosab Jaser
Create or obtain a base structure: Start with a TiC structure. You can find the TiC by calling the "DATABASE" in Materials square platform after you select "start simulation now". Create a 2D slab: From the three-dimensional TiC structure, create a two-dimensional slab. This might require choosing a cleavage plane and repeating the structure in two dimensions to create a large enough slab. Add the termination: Replace or add carbon atoms to the surface of the slab to create the carbon termination. This might involve manually adding carbon atoms or replacing existing surface terminations with carbon.
Creating a carbon-terminated TiC (Mxene) structure might involve the following steps:
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