General Trends in Core-Shell Preferences for Bimetallic Nanoparticles.

ABSTRACT: Surface segregation phenomena dictate core-shell preference of bimetallic nanoparticles and thus play a crucial role in the nanoparticle synthesis and applications. Although it is generally agreed that surface segregation depends on the constituent materials' physical properties, a comprehensive picture of the phenomena on the nanoscale is not yet complete. Here we use a combination of molecular dynamics (MD) and Monte Carlo (MC) simulations on 45 bimetallic combinations to determine the general trend on the core-shell preference and the effects of size and composition. From the extensive studies over sizes and compositions, we find that the surface segregation and degree of the core-shell tendency of the bimetallic combinations depend on the sufficiency or scarcity of the surface-preferri

SUBMITTER: Eom N 

PROVIDER: S-EPMC8291766 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature