Han Wenhua, Liu Pengye, Zheng Mengke, Zeng Xiao Cheng, Xu Wen Wu
Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China.
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, United States.
J Phys Chem Lett. 2021 Mar 25;12(11):3006-3013. doi: 10.1021/acs.jpclett.1c00544. Epub 2021 Mar 18.
Understanding the effect of interfacial interactions between the protection motifs and gold cores on the stabilities of thiolate-protected gold nanoclusters is still a challenging task. Based on analyses of 95 experimentally crystallized and theoretically predicted thiolate-protected gold nanoclusters, we present a ring model to offer a deeper insight into the interfacial interactions for this class of nanoclusters. In the ring model, all the gold nanoclusters can be generically viewed as a fusion or interlocking of several [Au(SR)] ( = 4-8, 10, and 12 and 0 ≤ ≤ ) rings. Guided by the ring model and the grand unified model, a new Au(SR) isomer is predicted, whose total energy is lower than those of two previously crystallized isomers. The ring model offers a mechanistic understanding of the interactions between the protection ligands and gold cores and practical guidance on predicting new gold nanoclusters for future experimental synthesis and confirmation.
了解保护基序与金核之间的界面相互作用对硫醇盐保护的金纳米团簇稳定性的影响仍然是一项具有挑战性的任务。基于对95个实验结晶和理论预测的硫醇盐保护的金纳米团簇的分析，我们提出了一个环状模型，以更深入地了解这类纳米团簇的界面相互作用。在环状模型中，所有的金纳米团簇通常可以看作是几个[Au(SR)]（= 4 - 8、10和12，且0 ≤ ≤ ）环的融合或互锁。在环状模型和大统一模型的指导下，预测了一种新的Au(SR)异构体，其总能量低于之前两个结晶异构体的总能量。环状模型为理解保护配体与金核之间的相互作用提供了一种机制，并为预测新的金纳米团簇以用于未来的实验合成和验证提供了实际指导。
