Effect of water and ionic liquid vapors on the structural properties of gold nanoclusters formed during inert-gas condensation process using molecular dynamics simulations

In this research, process of Au nanocluster formation has been investigated using the inert-gas condensation process in different environments with different concentrations of Ar gas, water vapor, and IL molecules. We have calculated the total energy, relative stability, surface energy, and radial distribution function (RDF) of the different produced clusters at different simulation times. Our results showed that the number of formed clusters increases, whereas their size decreases by increasing the water and IL concentrations in the environment. The water and IL molecules adsorb on the nanoclusters surfaces and hinder the coalescence of the smaller clusters to form bigger clusters. The percentage of the fcc and hcp atoms also decreases by increasing the water and IL concentrations. The produced clusters also become more non-spherical by increasing the IL and water vapor in the environment (with exception of the pure vapors).