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).

中文翻译：

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使用分子动力学模拟水和离子液体蒸气对惰性气体冷凝过程中形成的金纳米团簇结构特性的影响


在这项研究中，利用不同环境下不同浓度的氩气、水蒸气和离子液体分子的惰性气体冷凝过程研究了金纳米团簇的形成过程。我们计算了不同模拟时间不同产生的团簇的总能量、相对稳定性、表面能和径向分布函数（RDF）。我们的结果表明，通过增加环境中的水和 IL 浓度，形成的簇的数量会增加，而它们的大小会减小。水和IL分子吸附在纳米团簇表面并阻碍较小团簇聚结形成较大团簇。随着水和 IL 浓度的增加，fcc 和 hcp 原子的百分比也会降低。通过增加环境中的离子液体和水蒸气（纯蒸气除外），产生的团簇也变得更加非球形。