Stability of gold clusters: molecular-dynamics simulations

Abstract

Structural stability and energetics of gold clusters, Au n (n=3 –555), have been investigated by molecular-dynamics simulations. An empirical model potential energy function has been used in the simulations. Stable structures of the microclusters for n=3–13 have been determined by molecular-dynamics simulation. It has been found that gold microclusters prefer to form three-dimensional compact structures. Molecular-dynamics simulations have also been performed for spherical gold clusters generated from FCC crystal structure with sizes n=13–555. It has been found that the gold nanoparticles are more stable in the FCC form.