配体对铜纳米团簇尺寸分布的影响：来自分子动力学模拟的见解
The effect of ligands on the size distribution of copper nanoclusters: insights from molecular dynamics simulations
AI总结：
本研究通过分子动力学模拟和DFT计算，揭示了配体（三苯基亚磷酸酯）中金属-膦键强度对铜纳米团簇成核和尺寸分布的关键调控作用，并提出了通过修饰侧基微调键强度以控制纳米晶体形貌的实用策略。
摘要：
控制铜颗粒成核过程中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，其合成涉及溶剂、配体和铜前驱体的复杂体系，这些因素对纳米团簇的尺寸产生相互交织的影响。我们结合分子动力学模拟和DFT计算，深入探究在三苯基亚磷酸酯配体存在下的成核机制。我们确定了金属-膦键强度在抑制团簇生长中的关键作用。我们通过计算证明了通过修饰添加剂的侧基来微调键强度的几种实用途径。我们的工作为受保护铜纳米晶体的复杂成核过程提供了分子层面的见解，这有助于控制其尺寸分布，并最终控制其形貌。
英文摘要：
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 DFT calculations to provide insight into the nucleation mechanism in the presence of a triphenylphosphite ligand. We identify the crucial role of the strength of the metal-phosphine bond in inhibiting the cluster's growth. We demonstrate computationally several practical routes to fine-tune the bond strength by modifying the side groups of the additive. Our work provides molecular insight into the complex nucleation process of protected copper nanocrystals, which can assist in controlling their size distribution and, eventually, their morphology.
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