The segregation profile of the Pt(25)Rh(75)(100) surface is studied by the combination of density functional theory calculations with the cluster-expansion method and Monte Carlo simulations. We construct the stability diagram for the surface layers, which allows the prediction of the most stable atomic configuration for a given average concentration in those layers. On this basis, we apply the cluster-expansion Hamiltonian in grand-canonical Monte Carlo simulations for the prediction of the temperature-dependent concentration profile. The experimentally found enrichment of Pt in the top layer and depletion in the second layer is nicely confirmed by the calculations.
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