Paper detail

Metallic nanoparticles meet Metadynamics

We show how standard Metadynamics coupled with classical Molecular Dynamics can be successfully ap- plied to sample the configurational and free energy space of metallic and bimetallic nanopclusters via the implementation of collective variables related to the pair distance distribution function of the nanoparticle itself. As paradigmatic examples we show an application of our methodology to Ag147, Pt147 and their alloy AgshellPtcore at 1:1 and 2:1 chemical compositions. The proposed scheme is not only able to reproduce known structural transformation pathways, as the five and the six square-diamond mechanisms both in pure and core-shell nanoparticles but also to predict a new route connecting icosahedron to anti-cuboctahedron.