Atomistic modeling using parameter-dependent approximate methods has become
a useful tool for the understanding of the basic features and mechanisms o
f complex surface processes. In most cases, however, the inadequate transfe
rability of the input parameters results in their becoming specific to each
particular application. Unlike other methods, the BFS method for alloys is
a quantum approximate formalism with the advantage that all the needed par
ameters, computed via first-principles calculations or from experimental in
put, are transferable, in the sense that both surface and bulk problems are
dealt with using the same set of parameters with no loss in accuracy. This
characteristic of the BFS method is highlighted in the study of Cu-Pd surf
ace alloys presented in this work, focusing on the deposition of Pd on Cu(1
00) and Cu(110), and Cu on Pd(110), showing excellent agreement with experi
ment in all cases: (a) Pd/Cu(100) exhibits a c(2 x 2) structure for low Pd
coverages, (b) Pd/Cu(110) shows the formation of Pd-Cu chains, resulting in
to a Cu3Pd one-layer surface alloy and (c) Cu/Pd(110) displays the formatio
n of mono-atomic linear chains oriented in the [110] direction for low Cu c
overage. This work shows that such a wide range of results can be obtained
from the same set of parameters, thus enhancing the predictive power and re
liability of this technique. (C) 2001 Elsevier Science B.V. All rights rese
rved.