Icosahedral Ir, Rh, Pt, and Cu nanoclusters into gold vapor environment: Thermodynamic and structural analysis of the formed core@shell nanoclusters using MD simulations

Abstract

In this study, metal icosahedral clusters of Ir, Rh, Cu, or Pt have been positioned into gold vapor environment and the condensation process of gold vapor atoms on the metal nanoclusters has been investigated using molecular dynamics (MD) simulations. In this process, we have investigated some thermodynamic and structural properties of the formed core@shell structures at 300 K by increasing the simulation time. In accordance with previous experimental studies, our thermodynamic investigations showed the positioning of Cu, Ir, Rh, and Pt atoms in the gold clusters core is favorable. The positioning of Pt atoms in the gold clusters core is also more favorable than other atoms. We have also discussed the trend of stability of the formed clusters using the different factors such as the cohesive energy, core structure, and surface energy. Our structural examinations also showed that the initial icosahedral structure of the metal clusters has been disappeared during the condensation process; however, the produced core@shell clusters had hcp-like structures.