Computer simulation of adsorption of Cu atoms on W(100) and W(110) surfaces

The structures of the adsorbed layers for Cu/W(100) and Cu/W(110) are simulated by calculating the energetically most probable positions of Cu atoms in adlayers. This is achieved by minimizing the total energy of interaction among Cu atoms in the deposit, and between Cu atoms and the substrate atoms. It is found that the experimentally established orientations of adsorbed Cu atoms on W surfaces and their corresponding adsorption energies are reasonably well predicted. (Auth.)