On morphologies of gold nanoparticles grown from molecular dynamics simulation

摘要

The authors use a newly fitted gold embedded atom method potential to simulate the initial nucleation,coalescence,and kinetic growth process of vapor synthesized gold nanoparticles.Overall the population statistics obtained in this work seemed to mirror closely recent experimental HREM observations by Koga and Sugawara [Surf.Sci.529,23 (2003)] of inert gas synthesized nanoparticles,in the types of nanoparticles produced and qualitatively in their observance ratio.Our results strongly indicated that early stage coalescence (sintering) events and lower temperatures are the mainly responsible for the occurrence of the D_h and fcc based morphologies,while "ideal" atom by atom growth conditions produced the I_h morphology almost exclusively.These results provide a possible explanation as to why the D_h to I_h occurrence ratio increases as a function of nanoparticle size as observed by Koga and Sugawara.