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. 2015 Nov 14;143(18):184304.
doi: 10.1063/1.4935272.

Metallic nanoparticles meet metadynamics

L Pavan  1 , K Rossi  1 , F Baletto  1
Affiliations
Free article

Metallic nanoparticles meet metadynamics

L Pavan et al. J Chem Phys. .
Free article

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 Ag147, 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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