Abstract
We performed Monte Carlo simulations to determine the roles of energetic factors and nanoscale effects in the surface segregation and chemical ordering patterns of Ag–Pd nanoalloy particles. Ag atoms significantly segregate onto the surface and preferentially occupy the low-coordinated sites, which significantly reduces the surface and strain energies of the nanoalloys. The segregation isotherms reveal that surface Ag composition is enhanced with increasing particle size or Ag concentration to circumvent the finite matter effects. Chemical ordering favored by attractive heterobonds can coexist and compete with surface segregation. Accordingly, small and Pd-rich nanoalloys display a continuous transition from Pd-core/mixing-shell to mixing-core/Ag-shell, where an ordered core is absent as a result of surface segregation and limited Ag supply. By contrast, large nanoalloys with equimolar or Ag-rich concentration exhibit the strong core ordering characteristics of bulk alloys. Particularly, surface patterns ...
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