Comment on “First-principles-based embedded atom method for PdAu nanoparticles”

Rémi Marchal (1, 2, 3) , Alexander Genest , Notker Rösch (4)

1 ISCR - Institut des Sciences Chimiques de Rennes
2 LABOMAP - Laboratoire Bourguignon des Matériaux et Procédés
3 IFPEN - IFP Energies nouvelles
4 Department Chemie and Catalysis Research Center

Bin Shan et al. developed an embedded-​atom-​model potential for studying structural properties of Pd​/Au alloy nanoparticles by means of Monte Carlo simulations. The parameters reported for the Pd-​Au pairwise interaction appear to be erroneous as the Pd-​Au interaction potential, Fig. 5(c) of that publication, cannot be reproduced with those parameters. In this Comment, we use the same procedure and ref. systems for parametrization to provide a cor. set of parameters and we demonstrate, for selected results, that the previously published calcd. properties of Pd​/Au nanoparticles appear to be correct.

Domaines: Chimie théorique et/ou physique

Rémi Marchal, Alexander Genest, Notker Rösch. Comment on “First-principles-based embedded atom method for PdAu nanoparticles”. Biophysical Reviews and Letters, 2014, 89 (15), pp.157401/1-157401/3. ⟨10.1103/PhysRevB.89.157401⟩. ⟨hal-01088719⟩