Crystallization of Liquid Gold Nanoparticles by Molecular Dynamics Simulation

Molecular dynamics simulation of the crystallization behavior of liquid gold (Au) nanoparticles, with 1, 2, 3, 4, 5 and 6 nm in diameter, on cooling has been carried out based on the embedded-atom-method potential. With decreasing cooling time, the final structure of the particle changes from amorphous to crystalline structure. We showed that the structure of the fully crystallized particle is polycrystalline face-centered cubic (FCC). The FCC structure of the gold nanoparticle is proved energetically the most stable form. And the final structure of nanoparticles is affected by cooling time and size of nanoparticles. We also showed that the melting point of particles is affected by size of nanoparticles.