Theoretical Study on the Structures and Thermal Properties of Ag–Pt–Ni Trimetallic Clusters

Abstract

The structures and thermal properties of Ag–Pt–Ni ternary nanoclusters varying with different compositions and sizes are studied by Monte Carlo and molecular dynamics simulations. It can be found that silver atoms tend to occupy the surface and platinum atoms favor the subsurface occupation, whereas the inner is occupied by nickel atoms due to the different surface energies and lattice parameters. In addition, there is a non-monotonous relationship between the melting points and compositions of Ag–Pt–Ni ternary nanoclusters according to molecular dynamics simulations. In addition, a linear decrease in melting point with $$N^{ - 1/3}$$ is found for both monometallic and trimetallic clusters. This behavior is consistent with Pawlow’s law.