Dynamical investigation of formation of NiPt nanoclusters in gas phase

The inert gas condensation process has been investigated for the formation of PtxNiy nanoclusters using molecular dynamics (MD) simulations and the obtained results have been averaged for the different formed clusters after 10 ns of the simulation time. We have examined the different thermodynamic and structural properties in this work. The results indicate that the stability of the nanoalloys decreases as the concentration of Pt increases. Also, the sphericity of the nanoclusters tends to decrease as the concentration of Pt in the nanocluster increases. Using the results of radial distribution function (RDF) and number of the surface atoms, we found that the Pt atoms tend to lie at the outer layers of the clusters and the Ni atoms tend to lie in the core of the clusters. The nanoclusters also show solid-solid deformations at 20 and 50% of Pt in the clusters.