Factors of the Stability/Instability of Bimetallic Core–Shell Nanostructures

According to an earlier hypothesis on the relationship between the spontaneous surface segregation of a component of binary nanoparticles A–B and the stability/instability of nanostructures of the core-shell type (A@B and B@A, where the first component corresponds to the core of a particle and the second to its shell), the stability should be the same as that of the nanostructure whose shell corresponds to the component of binary nanoparticles spontaneously segregating to the surface. This hypothesis is tested, and possible deviations from this pattern are identified through the atomistic modeling of Co@Au, Au@Co, Ni@Cu, and Cu@Ni nanostructures.