Regarding Potential in a Cu O H system


I am trying to use a CuO layer on a Cu lattice. Earlier I was using bond order potential for Cu-H system. But can you suggest me which potential I should choose for Cu-O-H system? I was trying to use comb3 potential for Cu-O atom interaction but should I set any charges as I am using a lattice of CuO? Thanks!
Joy Acharjee

This is a better question for a literature search than the mail list.


In addition, COMB3 potential determines equilibrium charges automatically so you should set zero charges on atoms.