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The segregation of 3d transition metals and their effects on oxygen adsorption on the Fe(100) surface are systematically studied using the first-principles calculations. On the one hand, Sc, Ti, Mn, Ni, Cu, and Zn have a tendency to segregate towards the surface, while V, Cr, and Co prefer to remain in the interior of Fe bulk. Furthermore, the segregation energies varies monotonically from layers...
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