Pt-Pd nanoalloys with crown-jewel structures: How size of the mother Pt cluster affects on thermal and structural properties of Pt-Pd nanoalloys?

In this study, molecular dynamics simulations were applied to investigate crown jewel Pt-Pd nanoclusters. The aim of these simulations was determination of the effects of nanocluster size and Pd concentration of shell region on its thermodynamic stability and melting behavior. It was founded out from simulation data that melting point of thentioned nanoclusters is decreased by increase of Pd concentration in their shell regions. Also, it was determined that the melting point has a direct relation with inverse of diameter and deviations from Pawlow law were observed for small sizes. Moreover, the size of nanocluster and composition of its shell do not affect on its melting behavior. Melting is started from the shell of nanocluster accompanied with the similar phenomena in its core and extends to other parts at higher temperatures. After melting point, nanoalloys of Pt and Pd are created in such a way that for lower concentrations of Pd, disordered mixing is taken place while for higher Pd contents more ordered mixing is occurred. (C) 2017 Elsevier B.V. All rights reserved.