Ab initio simulations of silver film adhesion on α-Al2O3 (0 0 0 1) and MgO (1 0 0) surfaces

The atomic and electronic structure of the Ag/MgO (1 0 0) and Ag/alpha-Al2O3(0 0 0 1) interfaces are calculated by means of the ab initio Hartree-Fock approach combined with a supercell model. The electronic density distribution and the interface binding energy/equilibrium distance for both interfaces are analyzed. For a complete (1:1) surface coverage of the MgO surface the energetically most favorable adsorption position for the Ag atom is above the O atom. For the Ag/alpha-Al2O3 interface the preferable adsorption positions for the Ag atom are over centers of either large equilateral oxygen triangles (in Al-substituted sites of Al-terminated corundum surface) or isosceles oxygen triangle…