Using molecular dynamics simulations a study was made of the cation adatom diffusion on the NiO(001) surface. It was found that there were two equilibrium adatom positions: one over an oxygen ion, that was raised by as much as 30% at high temperatures, and another one over a flat region between the surface cations and anions. The adatom diffused via hopping or exchange type mechanisms, in which the surface anions also participated.

Molecular Dynamics Simulation Study of Ni2+ Adatom Diffusion on the NiO (001) Surface. Karakasidis, T.E., Papageorgiou, D.G., Evangelakis, G.A.: Defect and Diffusion Forum, 2001, 194-199[2], 1387-92