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

The formation process of Pd/Cu(110) surface alloys is investigated using th e Bozzolo-Ferrante-Smith (BFS) method for alloys. A straightforward modelin g 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 exper imentally observed features during the surface alloy formation for low cove rages. In excellent agreement with all the known experimental observations, the approach sheds light on the exchange mechanism between adatoms and sub strate atoms, the formation of Pd-Cu chains and the formation of Cu islands . (C) 2000 Elsevier Science B.V. All rights reserved.