Atomistic study of energy and structure of surfaces in NiO

摘要

The structure and energy of surfaces in NiO have been studied by atomistic calculations employing short range Buckingham potentials fitted to properties of NiO. The polarizability of lattice anions is included by using the shell model. The results show that the surface energy depends strongly on surface orientation, and the 100 surface has the lowest energy. Surfaces with higher energy prefer to reconstruct into 100 facets to lower their energy and to stabilize their structure.