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

## TL;DR

This study systematically benchmarks two embedded atom models against density functional theory to assess their accuracy in describing Ag@Au nanoalloys' surfaces and nanoclusters.

## Contribution

It provides a comparative analysis of two widely used EAM parameterizations for modeling Ag@Au nanoalloys, validating their effectiveness against DFT calculations.

## Key findings

- Foiles EAM accurately models pure phases.
- Zhou EAM better captures mixed interactions.
- Both models show limitations in certain surface processes.

## 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.