AgPd@Pt nanoparticles with different morphologies of cuboctahedron, icosahedron, decahedron, octahedron, and Marks-decahedron: insights from atomistic simulations

Abstract

In this study, the thermal stabilities of trimetallic nanoclusters of AgPd@Pt with different morphologies of cuboctahedron (CO), icosahedron (Ih), decahedron (Dh), octahedron (Oh), and Marks-decahedron (m-Dh) have been investigated using molecular dynamics (MD) simulation. Our results showed that the core@shell nanostructure is unstable in all morphologies before the melting point and the Ag and Pd atoms at the nanocluster core diffuse to the cluster shell to form a mixed pseudo-spherical structure, which is more stable and has lower energy. The MD results also showed that the melting points of AgPd@Pt nanoclusters are dependent on the nanocluster morphology and obey the following trend: m-Dh > Oh > Dh > CO > Ih. It is also shown that the surface effect is the most important effect on the thermal stability of these nanoclusters.