Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles

Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles

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the gel bottle cashmere A complex approach combining atomistic molecular dynamics (MD) and thermodynamic simulations was applied to predict segregation in binary Au-Ag nanoparticles consisting of 2000 atoms (of about 4 nm in size).Both approaches predict the surface segregation of Ag to red pygmy dogwood the surface of Au-Ag nanoalloys.Besides, Au-Ag nanoparticles demonstrated an onion like structure with an outer Ag monolayer.

The results of MD and thermodynamic simulations agree with the available experimental data.