MOLECULAR-ORBITAL STUDY OF THE CHEMISORPTION OF SMALL MOLECULES ON MGO SURFACES

Electronic structures of MgO and chemisorption of methane molecules on it were investigated by theoretical calculations based on the local density functional method. Both the Mg4O4 cluster and two layer slab models were employed. For the latter model, the importance of long range electrostatic interactions was discussed, and the point charge correction method was found to be promising to improve the slow convergence of total energy.