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

M Bon and N Ahmed and R Erni and D Passerone, JOURNAL OF CHEMICAL PHYSICS, 151, 064105 (2019).

DOI: 10.1063/1.5107495

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. Published under license by AIP Publishing.

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