Structural evolution of Pt/Pd nanoparticles in condensation process

While growth of nanoparticles by chemical means in solution and in the atmosphere has been studied extensively, less attention has been paid to growth mechanisms in inert gas environments. In this work, the different thermodynamic and structural properties have been investigated for the inert gas condensation process of pure Pt, pure Pd, and PtxPd1-x nanoclusters using the MD simulations. Our structural results indicated that the smaller formed clusters have sphere-like structures and greater radial distribution function (RDF) peaks than the bigger clusters. Our results also indicated that the Pt atoms tend to lie in the inner shells of the formed clusters but, the Pd atoms tend to lie in the outer shells of the nanoalloys. This trend is also the same at the different simulation times. These clusters have been agglomerated to form the bigger clusters with increasing the simulation times. We have also found some more ordered (fcc- or hcp-like) structures for the cases of Pt0.5Pd0.5 and Pt0.8Pd0.2. It is also found that the Pt0.5Pd0.5 and Pt0.4Pd0.6 nanoalloys are the most stable clusters than the other nanoclusters. (C) 2017 Elsevier B.V. All rights reserved.