Interatomic forces and bonding mechanisms in MgO clusters

In this paper, the authors report results from a first-principles local spin density quantum mechanical study of the energetics and elastic properties of a series of magnesium-oxygen clusters of various morphologies. The role of quantum effect, e.g. covalency, in the bonding character of diatomic MgO is determined by comparison of classical and quantum restoring force curves. The dependence of binding properties on geometry and metal to oxygen ratio is determined by comparison of binding energy curves for a series of clusters. Results show that while gross features of the binding curves may be represented by simple interatomic potentials, details require the many body corrections of a full quantum treatment