Study of Structural and Melting Properties of Gold Nanorods

Abstract

MD simulations combined with the embedded-atom method have been applied to study the structural and melting properties of gold nanorods (AuNRs) of different sizes. The simulation results for the actual structure of AuNRs obtained after energy minimization processes revealed that the AuNRs with largest cohesive energies tend to be structurally more stable than those with smallest ones. Then, it was found that each actual structure of AuNR is classified as an irregular structure composed of a crystalline gold core covered by an amorphous gold shell. In addi-tion, the results showed that the melting of the AuNR surface is an inhomogeneous, gradually occurring process. Besides, it was established that the premelting ratio is inversely correlated with the AuNR size, indicating that the premelting phenomenon is more pronounced in large NP sizes than in small ones.