Molecular dynamic simulation of nanoparticle size effect on melting point of gold

摘要

Molecular dynamics simulation of the crystallization behavior of liquid gold (Au) nanoparticles, with 1, 2, 3, 4, 5 and 6nm in diameter, on cooling has been carried out based on the embedded-atom-method potential. It is demonstrated 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. The final structure of nanoparticles are affected by cooling time and size of nanoparticles. Increasing the size of nanoparticles, the melting point of nanoparticles will be increased.