THE INFLUENCE OF THE CLUSTER-MODELS ON THE STUDY OF ELECTRONIC-STRUCTURE OF MGO AG INTERFACE/

We performed local density calculations of energy eigenvalue, bond ord er and the density of states of MgO(100)/Ag(100) interface using discr ete variation X alpha method for different cluster models. Several clu ster models are chosen for exploring the bond orders of the metal-cera mic interface. The bond order analyses suggest that the cluster model is important for the study of the electronic structure of the metal-ce ramic interface using quantum chemical calculation methods. The larger cluster model is not definitely better than the smaller one. The resu lts obtained from different cluster models show bonding essentially el ectrostatic at the (100)Ag/(100)MgO interfaces, and covalent effects a re; felt to be small.