MOLECULAR-PROPERTIES OF THE MGO SURFACE

Properties of the MgO surface and of its interaction with H-2 are explored using both semiempirical and ab initio Hartree-Fock techniques. Special attention is paid to the properties of the MgO molecule and to its diffusion across the surface and interaction with step and kink sites. Hartree-Fock calculations indicate that such molecules provide effective sites for low-energy H-2 dissociation with two possible channels corresponding to the formation of HMg-OH or H2O + Mg. However, the stability of the latter channel is not supported by multideterminantal calculations in which correlation effects are included.