Influence of Ag Atoms on Structural Evolution of Pd-Ag Bimetallic Clusters during Heating Processes

Abstract

In bimetallic clusters, the component and position of doping atoms can influence on structures and properties. It may induce irregular physical and chemical properties by tuning the doping atoms. In this study, (PdAg)309clusters with different contents and positions of doping Ag atoms have been investigated by molecular dynamics simulation based on the embedded atom method. It is found that the structure of (PdAg)309clusters transformed from truncated octahedron to icosahedron, and melting in heating processes from 200 K to 1500 K. Results indicated that the temperature of structural transformation and melting are strongly related to the number and position of doping Ag atoms. The melting point decreased with the increased Ag atoms, but there is irregular by doping Ag atoms at different position. The structural transformed temperature from truncated octahedron to icosahedron decreased with the increasing Ag atoms and the outer doping position. This means that the effect of doping Ag atoms can be used to tune the special structures of bimetallic clusters.