In this work, the possible formation of Au@Pt, Au@Cu, Au@Rh, and Au@Ir clusters during the vapor condensation–coalescence process has been investigated by inserting icosahedral gold nanocluster into copper, platinum, rhodium, and iridium vapor environments. We have studied some properties of the created nanoclusters at different simulation times. Our results showed that the stability of the formed core–shell structures obeys the following order: pure Au > Au@Cu > Au@Rh > Au@Ir which means that the positioning of rhodium, iridium, and copper on the gold cluster is unfavorable. The Au@Pt cluster was also the most stable cluster. The results also showed that the Au@Pt and Au@Rh are not pure core–shell structures but they are (Au/Pt mixed)@Pt and (Au/Rh mixed)@Rh structures. The structural investigations also indicated that the initial icosahedral morphology of the gold cluster was disappeared whereas the formed core–shell nanoclusters had fcc-like and hcp-like morphologies. The thermal investigations showed that the nanoclusters become more spherical by increasing the temperature. The gold atoms also migrate to the cluster surface but the metal surface atoms diffuse to the inner cluster layers by increasing the temperature.

中文翻译：

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利用分子动力学模拟研究在冷凝-聚结过程中Au @ M（M = Cu，Ir，Pt和Rh）核壳纳米簇的可能形成

在这项工作中，通过将二十面体金纳米团簇插入铜，铂，铑和铱蒸气中，研究了在气相凝结-聚结过程中Au @ Pt，Au @ Cu，Au @ Rh和Au @ Ir团簇的可能形成。环境。我们已经研究了在不同的模拟时间创建的纳米团簇的一些性质。我们的结果表明，形成的核-壳结构的稳定性遵循以下顺序：纯Au> Au @ Cu> Au @ Rh> Au @ Ir，这意味着铑，铱和铜在金簇上的位置不利。Au @ Pt簇也是最稳定的簇。结果还表明，Au @ Pt和Au @ Rh不是纯的核壳结构，而是（Au / Pt混合）@Pt和（Au / Rh混合）@Rh结构。结构研究还表明，金簇的初始二十面体形态消失了，而形成的核-壳纳米团簇具有类似fcc和hcp的形态。热学研究表明，随着温度的升高，纳米团簇变得更加球形。金原子也迁移到团簇表面，但是金属表面原子通过增加温度扩散到内部团簇层。