Atomistic computer simulations on the generation of bimetallic nanoparticles

Abstract

Computer simulations on the generation of bimetallic nanoparticles are presented in this work. Two different generation mechanisms are simulated: (a) cluster–cluster collision by means of atom dynamics simulations; and (b) nanoparticle growth from a previous seed through grand canonical Monte Carlo (gcMC) calculations. When two metal nanoparticles collide, different structures are found: core/shell, alloyed and three-shell (A–B–A). On the other hand, the growth mechanism at different chemical potentials by means of gcMC reveals the same results as atom dynamics collisions do.