Embedded Atom Method Study of PdThin Films on Cu(001)

A. Bilić, Y. G. Shen, B. V. King and D. J. O'Connor
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A. Bilić: Department of Physics, University of Newcastle, NSW 2308, Australia
Y. G. Shen: Department of Physics, University of Newcastle, NSW 2308, Australia
B. V. King: Department of Physics, University of Newcastle, NSW 2308, Australia
D. J. O'Connor: Department of Physics, University of Newcastle, NSW 2308, Australia

Surface Review and Letters (SRL), 1998, vol. 05, issue 05, 959-963

Abstract: We have studied the structures formed by the deposition of 0.5 and 1 monolayer (ML) of Pd on a Cu(001) surface using Monte Carlo (MC) simulations and static optimizations. The energetics are given by the semiempirical embedded atom method (EAM). At 0.5 ML Pd coverage we find that a Pd–Cuc(2×2)single layer surface alloy is created, consistent with experimental observations. At 1 ML Pd coverage a double layerc(2×2)Cu–Pd surface alloy is found to be energetically favored over structures with a clock-reconstructed topmost layer. However, metastable configurations of the top layer consisting of a clock-rotated phase with the(2×2)p4gsymmetry coexisting with phases withc(2×2)andp(2×2)symmetries can also be obtained, in agreement with the experimental results.

Date: 1998
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DOI: 10.1142/S0218625X98001298

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