Yolk-shell nanoparticles with different cores: A molecular dynamics study

In this work, M@void@Pd (M=Ag, Ni, Pt) yolk-shell nanoparticles are studied by classical molecular dynamics simulation. The aim of simulations was to get more information about the relation between thermodynamic stability of the simulated nanoclusters with their core composition. For this purpose, the simulation data was analyzed by various methods including interatomic distance evolution, stability parameter, surface energy, coordination number analysis, conformational changes, and radial distribution function. The results indicated that the interatomic distance evolution and coordination number of the core atoms play the important role in these phenomena, in such a way that the structures with unique physical and chemical properties can be created. [Display omitted]