Abstract
A new vacancy model describes the kinetic process of surface segregation on clean surfaces via atomic movement through vacancies. The detailed segregation mechanism of two impurity metals (Au and Co) in Pt(111) is examined using periodic density functional theory, carefully evaluating energy barriers for each step in the segregation process. Au shows a strong surface segregation trend to the clean Pt(111) surface, while Co segregating to the surface is neither thermodynamically nor kinetically favorable.
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