Surface energy, relative stability, and structural properties of Au-Pt, Au-Rh, Au-Cu, and Au-Pd nanoclusters created in inert-gas condensation process using MD simulation

Abstract

In this research, we have investigated growth path, relative stability, surface energy, sphericity, and structural analysis of Au-Pt, Au-Rh, Au-Cu, and Au-Pd nanoalloys created during gas condensation methodology via molecular dynamics MD simulation. The Au-Pt was more stable and the Au-Pd was less stable than other nanoalloys. In well agreement with the experiment, the gold atoms rest at the clusters surface whereas the other atoms position at the cores of the nanoclusters. It is also shown that this arrangement exists for surface energy at all simulation times: ES (Au-Pt)< ES (Au-Rh)< (ES (Au-Pd) ≤ ES (Au-Cu)) which is in good accordance with the stability behavior of the created nanoclusters (with the irregularity behavior of the Au-Cu nanocluster). The formed Au-Rh and Au-Pt had also negative values of the surface energy which is in agreement with some experimental results and also the stability results and is due to the much stability of the created Au0.5Rh0.5 and Au0.5Pt0.5 nanoclusters during the gas-phase condensation approach. Our results also indicated some ordered morphologies such as hcp- and fcc-like structures within the created nanoclusters.