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Numerical Simulation of PtOverlayers on Ni(111) and Co(0001)

Author

Listed:
  • P. Légaré

    (LERCSI, UMR CNRS 7515, Université Louis Pasteur, 4 rue Blaise Pascal, 67070 Strasbourg, France)

  • G. F. Cabeza

    (LERCSI, UMR CNRS 7515, Université Louis Pasteur, 4 rue Blaise Pascal, 67070 Strasbourg, France;
    Universidad Nacional del Sur, Av. Alem 1253, 8000 Bahia Blanca, Argentina)

  • N. J. Castellani

    (PLAPIQUI (UNS-CONICET), 12 de Octubre 1842, 8000 Bahia Blanca, Argentina)

Abstract

The growth of pseudomorphic Pt layers (from one to four) on Ni(111) and Co(0001) has been investigated by the ECT–BFS method. The behaviors on the two substrates are very similar. The growth of the first layer appears to be highly favorable as the energy of the system is negative. Higher coverages could be stabilized with huge relaxations perpendicularly to the surface. The evolution of the plane-by-plane energies (separated in stress and chemical contributions) and relaxations during the growth is presented and discussed. The always-stabilizing chemical interaction at the interface makes it likely that interdiffusion of metals could be a competing mechanism.

Suggested Citation

  • P. Légaré & G. F. Cabeza & N. J. Castellani, 1998. "Numerical Simulation of PtOverlayers on Ni(111) and Co(0001)," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 5(02), pages 581-588.
    • Handle: RePEc:wsi:srlxxx:v:05:y:1998:i:02:n:s0218625x98000967
    DOI: 10.1142/S0218625X98000967
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