Investigation of Surface Energy, Stability and Structural Behaviors of Au-Ag Nanoclusters Formed in Gas Condensation Process Using MD Simulation

Document Type : Research Article


Department of Chemistry, Faculty of Science, Hakim Sabzevari University, Sabzevar, I.R. IRAN


In this research, we investigated the growth path, relative stability, surface energy, sphericity, and structural analysis of Au-Ag nanoalloys created during gas condensation methodology via molecular dynamics MD simulation. In good agreement with the experiment, the position of silver atoms at the clusters' surfaces whereas the gold atoms place at the cores of the clusters. Our results also indicated some ordered structures such as hcp- and fcc-like structures within the created nanoclusters. The thermal behavior of nanoclusters indicated that the clusters become more spherical by the temperature to arrange the more stable morphology. The Au atoms also tend to migrate to the cluster surface by increasing the temperature.


Main Subjects

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