Surface alloys of Pd and Cu via atomistic modeling

Citation
Je. Garces et al., Surface alloys of Pd and Cu via atomistic modeling, SURF SCI, 482, 2001, pp. 776-783
Citations number
15
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
SURFACE SCIENCE
ISSN journal
00396028 → ACNP
Volume
482
Year of publication
2001
Part
2
Pages
776 - 783
Database
ISI
SICI code
0039-6028(20010620)482:<776:SAOPAC>2.0.ZU;2-9
Abstract
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.