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

Rémi Marchal, Alexander Genest, and Notker Rösch
Phys. Rev. B 89, 157401 – Published 25 April 2014

Abstract

Bin Shan et al. [Phys. Rev. B 80, 035404 (2009)] 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 reference systems for parametrization to provide a corrected set of parameters and we demonstrate, for selected results, that the previously published calculated properties of Pd/Au nanoparticles appear to be correct.

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  • Received 17 October 2013
  • Revised 14 April 2014

DOI:https://doi.org/10.1103/PhysRevB.89.157401

©2014 American Physical Society

Authors & Affiliations

Rémi Marchal1, Alexander Genest2,3, and Notker Rösch2,3,*

  • 1Department Chemie and Institut für Siliciumchemie, Technische Universität München, 85747 Garching, Germany
  • 2Institute of High Performance Computing, Agency for Science, Technology and Research, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632, Singapore
  • 3Department Chemie and Catalysis Research Center, Technische Universität München, 85747 Garching, Germany

  • *roesch@mytum.de

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Original Article

First-principles-based embedded atom method for PdAu nanoparticles

Bin Shan, Ligen Wang, Sang Yang, Jangsuk Hyun, Neeti Kapur, Yujun Zhao, John B. Nicholas, and Kyeongjae Cho
Phys. Rev. B 80, 035404 (2009)

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Issue

Vol. 89, Iss. 15 — 15 April 2014

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