A new approach for atomistic modeling of Pd/Cu(110) surface alloy formation

Abstract The formation process of Pd/Cu(110) surface alloys is investigated using the Bozzolo–Ferrante–Smith (BFS) method for alloys. A straightforward modeling approach is introduced, ranging from the deposition of one single-Pd atom to the formation of Pd/Cu surface alloy, which helps explain all the experimentally observed features during the surface alloy formation for low coverages. In excellent agreement with all the known experimental observations, the approach sheds light on the exchange mechanism between adatoms and substrate atoms, the formation of Pd–Cu chains and the formation of Cu islands.