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Pt-based bimetallic nanoparticles have attracted significant attention as apromising replacement for expensive Pt nanoparticles. In the systematic designof bimetallic nanoparticles, it is important to understand their preferredatomic structures. However, compared with unary systems, alloy nanoparticlespresent more structural complexity with various compositional configurations,such as mixed-alloy, core-shell, and multishell structures. In this paper, wedeveloped a unified empirical potential model for various Pt-based binaryalloys, such as Pd-Pt, Cu-Pt, Au-Pt, and Ag-Pt. Within this framework, weperformed a series of Monte Carlo (MC) simulations that quantify theenergetically favorable atomic arrangements of Pt-based alloy nanoparticles: anintermetallic compound structure for the Pd-Pt alloy, an onion-like multi-shellstructure for the Cu-Pt alloy, and core-shell structures (Au@Pt and Ag@Pt) forthe Au-Pt and Ag-Pt alloys. The equilibrium nanoparticle structures for thefour alloy types were compared with each other, and the structural features canbe interpreted by the interplay of their material properties, such as thesurface energy and heat of formation.

Monte Carlo simulations of the structure of Pt-based bimetallic nanoparticles