Controlling the size distribution in the nucleation of copper particles is crucial for achieving nanocrystals with desired physical and chemical properties. However, their synthesis involves a complex system of solvents, ligands, and copper precursors with intertwining effects on the size of the nanoclusters. We combine molecular dynamics simulations and density functional theory calculations to provide insights into the nucleation mechanism in the presence of a triphenyl phosphite ligand. We identify the crucial role of the strength of the metal–phosphine interaction in inhibiting the cluster’s growth. We demonstrate computationally several practical routes to fine-tune the interaction strength by modifying the side groups of the additive. Our work provides molecular insights into the complex nucleation process of protected copper nanocrystals, which can assist in controlling their size distribution and, eventually, their morphology.

中文翻译：

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配体对铜纳米团簇尺寸分布的影响：分子动力学模拟的见解

控制铜颗粒成核的尺寸分布对于获得具有所需物理和化学性质的纳米晶体至关重要。然而，它们的合成涉及溶剂、配体和铜前体的复杂系统，对纳米团簇的尺寸具有相互交织的影响。我们结合分子动力学模拟和密度泛函理论计算，深入了解亚磷酸三苯酯配体存在下的成核机制。我们确定了金属-膦相互作用的强度在抑制簇生长中的关键作用。我们通过计算证明了几种通过修改添加剂的侧基来微调相互作用强度的实用途径。我们的工作为受保护的铜纳米晶体的复杂成核过程提供了分子见解，这有助于控制其尺寸分布，并最终控制其形态。