Ab initio calculations of copper nanostructures on MgO substrate

Ab initio slab simulations were performed for copper adhesion to a perfect MgO(001) surface using the DFT-LCGTF method as implemented in CRYSTAL98 computer code. In order to clarify the nature of interfacial bonding, we considered a slab model of the Cu/MgO(001) interface with regular 1/4 monolayer (ML), 1/2 ML, 1 ML and 2 ML substrate coverages and verified the results of our calculations. In particular, the dependences of the adhesion energy per Cu atom, projections of multipole moments as well as total and projected densities of states (DOS) on the substrate coverage by a metal are analyzed. Computer simulation indicated that physical adsorption makes the dominant contribution to bonding on the regular Cu/MgO(001) interface.