Atomistic modeling of Pd/Cu(100) surface alloy formation

A straightforward modeling approach, using the Bozzolo–Ferrante–Smith (BFS) method for alloys, is introduced and applied to the formation process of Pd/Cu(100) surface alloys. Ranging from the deposition of one single Pd atom to the formation of a c(2×2) structure, the proposed methodology helps explain all the experimentally observed features for coverages of up to 0.5 ML. In excellent agreement with all the known experimental facts, the approach sheds light onto the exchange mechanism between adatoms and substrate atoms, interdiffusion to subsurface layers, the formation of ordered structures and Cu islands and the c(2×2) structure at 0.5 ML Pd coverage.