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Metallic nanoparticles meet metadynamics

Research output: Contribution to journalArticle

Original languageEnglish
Number of pages1
JournalThe Journal of chemical physics
Volume143
Issue number18
DOIs
Published11 Nov 2015

Documents

  • 1.4935272

    1.4935272.pdf, 5.24 MB, application/pdf

    Uploaded date:11 Mar 2016

    Version:Final published version

King's Authors

Abstract

Metadynamics coupled with classical molecular dynamics has been successfully applied to sample the configuration space of metallic and bimetallic nanoclusters. We implement a new set of collective variables related to the pair distance distribution function of the nanoparticle to achieve an exhaustive isomer sampling. As paradigmatic examples, we apply our methodology to Ag 147, Pt147, and their alloy Ag shell Pt core at 2:1 and 1:1 chemical compositions. The proposed scheme is able to reproduce the known solid-solid structural transformation pathways, based on the Lipscomb’s diamond-square-diamond mechanisms, both in mono and bimetallic nanoparticles. A discussion of the free energy barriers involved in these processes is provided.

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