I want to generate a gold nanorod structure which have facets (100, 111, 110, 520). I am able to generate a nanorod structure in lammps but don't know how to generate with facets. Can somebody comment/suggest?
The coordinates of all atoms are in the system files. A simple facet can be created by removing all atoms on one side of a plane. You could write a code that does this or one that creates more complicated facets by removing atoms.
Maybe you want more specific information though.....
Hi Con,
Thanks for your reply. The point is actually not to simply have a specific facet, but a set of facets which are connected (e.g., a 111 facet connected to a 100 facet under a certain angle - as in a nanorod). The reactivity of these edge/kink/corner atoms is different from those in the facet, which is why they are of interest for our purposes.
Regards, Erik.
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