Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles
Tver State University
Abstract: 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 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.
Keywords: Au-Ag nanoparticles, surface segregation, molecular dynamics, thermodynamic simulation.
Bembel, A.G. Molecular dynamics and thermodynamic simulations of segregation phenomena in binary Au-Ag nanoparticles / A.G. Bembel // Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials: Interuniversity collection of proceedings / Ed. by V.M. Samsonov, N.Yu. Sdobnyakov. – Tver: TSU, 2017. – I. 9. – P. 81-88.
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