Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

► An empirical, variable-charge COMB potential was proposed for the Cu/ZnO system. ► Cu atoms become more cationic when they interact with ZnO substrates. ► The dimer method was combined with COMB for determining migration barriers. ► Anisotropic migration of Cu atom on the ZnO(10-10) surface was predicted.