Melting of AuPd Nanoparticles Revisited: Geometry and Size Effects.

ABSTRACT: The thermal stability of bimetallic nanoparticles plays a crucial role in their performance in applications in catalysis, biotechnology, and materials science. In this study, we employ molecular dynamics simulations to investigate the melting behavior of Au-Pd nanoparticles with cuboctahedral, icosahedral, and decahedral geometries. Using a tight-binding potential, we systematically explore the effects of particle size and composition on the melting transition. Our analysis, based on caloric curves, Lindemann coefficients, and orientational order parameters, reveals distinct premelting behaviors influenced by geometry. Larger particles exhibit a coexistence of a pseudo-crystalline core and a partially melted shell, but, in decahedra and icosahedra, melting of the core occurs unevenly, with

SUBMITTER: Soria-Sanchez A 

PROVIDER: S-EPMC11901176 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature