Molecular dynamics simulation study of Ni2+ adatom diffusion on the NiO (001) surface

Abstract

Using molecular dynamics simulations we studied the cation adatom diffusion on the NiO(001) surface. We found that there are two equilibrium adatom positions: one over an oxygen ion, that is raised by as much as 30% at high temperatures and another one over a flat region between the surface cations and anions. The adatom diffuses via hopping or exchange type mechanisms, in which the surface anions participate as well. The contribution of the two mechanisms to the total adatom diffusion is discussed.