The fabrication of shape-selective coinage metal nanoclusters (MNCs) has promising applications due to their exceptional physical and chemical molecule-like properties. However, the stability of the specific geometry of the nanoclusters, such as their cubic shapes, is unclear and has been unraveled by assessing the nanoclusters' interactions with different environments. In this work, we investigate the morphological stability of cubic structured, coinage metal nanoclusters of varying sizes ranging from 14 to 1099 atoms. The impact of solvent environments like water and the presence of ionic liquids (IL) on the stabilization of the MNCs were assessed using molecular dynamics (MD) simulations. In general, smaller MNCs composed of less than 256 atoms encountered structural distortion easily compared to the larger ones, which preserved their cubic morphology with minimal surface aberrations in water. However, in the presence of 4M 1-butyl-1,1,1-trimethyl ammonium methane sulfonate [N1114][C1SO3] IL solution, the overall cubic shape of the MNCs was successfully preserved. Strikingly, it is observed that in contrast to the noble MNCs like Au and Ag, the cubic morphology for Cu MNCs with sizes less than 256 atoms exhibited significant stability even in the absence of IL.

中文翻译：

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超小立方铜金属纳米团簇的卓越稳定性——分子动力学研究

形状选择性造币金属纳米团簇（MNC）的制造由于其特殊的物理和化学分子性质而具有广阔的应用前景。然而，纳米团簇的特定几何形状（例如立方体形状）的稳定性尚不清楚，并且通过评估纳米团簇与不同环境的相互作用已被阐明。在这项工作中，我们研究了具有 14 至 1099 个原子的不同尺寸的立方结构造币金属纳米团簇的形态稳定性。使用分子动力学 (MD) 模拟评估水等溶剂环境和离子液体 (IL) 的存在对 MNC 稳定性的影响。一般来说，由少于 256 个原子组成的较小的 MNC 与较大的 MNC 相比更容易发生结构变形，从而在水中保持其立方形态并具有最小的表面畸变。然而，在 4M 1-丁基-1,1,1-三甲基甲磺酸铵 [N1114][C1SO3] IL 溶液存在下，MNC 的整体立方形状得以成功保留。引人注目的是，与 Au 和 Ag 等贵重 MNC 相比，即使在没有 IL 的情况下，尺寸小于 256 个原子的 Cu MNC 的立方形态也表现出显着的稳定性。