I want to calculate surface energy for gold nanorod containing different facets i.e. 100,110,111etc (see in attachment), before I calculated surface energy for different surfaces but not for nanrod with many surfaces.
I would really apperciate your help/suggestions!
You can use compute pe/atom to calculate per-atom
energy. It’s up to you to assign those energies
to surfaces. You can look at compute cna/atom, compute
coord/atom, compute centro/atom, etc to see if
those help you tell what kind of surface an atom is on.