Reliability of two embedded atom models for the description of Ag@Au nanoalloys

Abstract

The validation of embedded atom models (EAMs) for describing nanoalloys requires the verification of both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic benchmarking of two widely adopted EAM parameterizations, i.e., by Foiles [Phys. Rev. B 33, 7983 (1986)] and by Zhou [Phys. Rev. B 69, 144113 (2004)] with density functional theory calculations for the description of processes at Ag@Au nanoalloy surfaces and nanoclusters.