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• W3154559481 endingPage "8895" @default.
• W3154559481 startingPage "8883" @default.
• W3154559481 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-preferring material. Principal component analysis (PCA) and linear discriminant analysis (LDA) on the molecular dynamics simulations results reveal that cohesive energy and Wigner–Seitz radius are the two primary factors that have an “additive” effect on the segregation level and core–shell preference in the bimetallic nanoparticles studied. When the element with the higher cohesive energy also has the larger Wigner–Seitz radius, its core preference decreases, and thus this combination forms less segregated structures than what one would expect from the cohesive energy difference alone. Highly segregated structures (highly segregated core–shell or Janus-like) are expected to form when both the relative cohesive energy difference is greater than ∼20%, and the relative Wigner–Seitz radius difference is greater than ∼4%. Practical guides for predicting core–shell preference and degree of segregation level are presented." @default.
• W3154559481 created "2021-04-26" @default.
• W3154559481 creator A5000421563 @default.
• W3154559481 creator A5041075466 @default.
• W3154559481 creator A5069941357 @default.
• W3154559481 creator A5073159113 @default.
• W3154559481 date "2021-04-23" @default.
• W3154559481 modified "2023-10-17" @default.
• W3154559481 title "General Trends in Core–Shell Preferences for Bimetallic Nanoparticles" @default.
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• W3154559481 doi "https://doi.org/10.1021/acsnano.1c01500" @default.
• W3154559481 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8291766" @default.
• W3154559481 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33890464" @default.
• W3154559481 hasPublicationYear "2021" @default.
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