A new approach for atomistic modeling of PdrCu 110/ surface alloy formation

The formation process of PdrCu 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 PdrCu 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. q2000 Elsevier Science B.V. All rights reserved