Electronic structures and related properties of Ag–Au bulks and surfaces

First-principles calculation reveals that the Ag–Au bulks are energetically favorable with negative heats of formation within the entire composition range, and the Ag–Au interaction has a negligible effect on electronic structures of Ag–Au bulks. Moreover, it is found out that surface segregation of Ag atoms could reduce the work function of Ag–Au surfaces to an extent of about 0.13–0.60 eV, and composition as well as surface state would be fundamental factors in determining surface segregation of the Ag–Au system, which could clarify the controversy regarding surface segregation of Ag–Au in the literature.