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arXiv · 1904.10817

Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys

Marta Bon·Nabeel Ahmad·Rolf Erni·Daniele Passerone
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Abstract

The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify 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 [S. M. Foiles et al. Phys. Rev. B 33, 7983 (1986)] and by Zhou [X. W. Zhou et al. Phys. Rev. B, 69, 144113 (2004)] with density functional theory calculations for the description of processes at Ag@Au nanoalloys surfaces and nanoclusters.

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Marta Bon, Nabeel Ahmad, Rolf Erni, Daniele Passerone. 2019-04-24. Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys. https://doi.org/10.1063/1.5107495

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