Molecular dynamics investigation of the structural and thermodynamic properties of gold nanoclusters of different morphologies

Gold nanoclusters in the size range of 3-8 nm in diameter (923-10179) atoms were studied using the embedded atom method (EAM) "glue" potential. Three common structural morphologies for gold nanoclusters were considered: Icosahedral, defected icosahedral, and amorphous. The clusters were structurally relaxed and then analyzed by a structure measure technique using planar graphs. The free energies for the different cluster morphologies are also predicted as a function of cluster size. We show that glue potential can correctly predict the most stable structures observed in experiments from molecular dynamics simulations within the nanocluster size range we considered and that the effect of surface disorder is important in considering the stability of the nanoclusters.