Molecular dynamics simulation studies of gold nano-cluster on silicon (001) surface

Classical molecular dynamics simulations with modified embedded atom method model has been carried out to understand the interfacial behavior of a gold(Au) nano-cluster on a silicon(Si) surface. For illustration, a gold nano-cluster (NC) consisting of 108 atoms has been chosen on the Si (001) surface. We have investigated on the process of melting of this NC, the temperature dependent intermixing of Au and Si, and the diffusion of Au atoms into the Si substrate. It has been observed that the NC becomes semi-spherical around the room temperature and the melting process started around 450 K. In order to examine the substrate effect on the melting point temperature of the gold NC, a similar NC has been studied in vacuum. The melting point temperature of this free NC is found to be around 480 K. The observed suppression of melting temperature (by ~30 K) for the supported NC can be understood in terms of substrate induced change in morphology. We observe inter-diffusion between gold and silicon atoms for temperatures greater than 650 K.