▎ 摘　　要

In this study, the stability of yolk-shell and hollow Ni@PdAu and PdAu@Ni nanoparticles in free state and supported on boron nitride and graphene substrates was investigated at 300 K using molecular dynamics simulations. To this end, analyses of several parameters such as relative stability, surface energy, coordination number, number of surface atoms, bond length, displacement vector, and atomic strain were employed. Results show that the yolk-shell and hollow Ni@PdAu nanoparticles are more stable than yolk-shell and hollow PdAu@Ni nanoparticles in free and supported states due to the less surface energy. Furthermore, results show that the hollow nanoparticles are more stable than yolk-shell nanoparticles in all states. In addition, results show that the void and hollow core in yolk-shell and hollow nanoparticles are unstable and collapse due to the contraction and expansion of the core and shell, which lead to the formation of the core-shell and quasi-Janus structures in hollow and yolk-shell nanoparticles, respectively. Moreover, nanoparticles create a quasi- ellipsoid structure with low density and high coordination number on the boron nitride. The yolk-shell and hollow nanoparticles are the most stable on the boron nitride due to the smaller displacement and variation of the atomic bond length and lower atomic strain, which are caused by the strong nonbonded interaction, good atomic match, and placement of the Ni, Au, and Pd atoms on the middle position of the boron nitride hexagonal structure. Generally, this study demonstrated that the stability of yolk-shell and hollow nanoparticles can be tuned by the substrate-nanoparticle interaction.