Effect of Ligand Structures on Ligand-Protected Gold Clusters: [Au-(p-/m-/o-MBT)]1-8 Clusters.
Effect of Ligand Structures on Ligand-Protected Gold Clusters: [Au-(p-/m-/o-MBT)]1-8 Clusters.
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DOI：
10.1021/acs.jpca.2c05267
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发表时间：
2022-10
期刊：
影响因子：
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通讯作者：
Peng Shao;H. Zhang;L. Ding;Qifang He;Ya-Ru Zhao;F. Kuang;Shu-ying Kang
中科院分区：
文献类型：
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作者：
Peng Shao;H. Zhang;L. Ding;Qifang He;Ya-Ru Zhao;F. Kuang;Shu-ying Kang
配体保护簇的可控制备仍然是一个尚未解决的问题，这可能是由于其形成机制尚不清楚。我们认为配体是解决上述问题的关键。本文以对、间、邻甲基苯乙胺配体保护的金簇为例，探讨了配体结构对金簇的影响。利用密度泛函理论对小尺寸配体保护的金团簇[Au-SR]1-8（SR = p-/m-/o-MBT）的几何结构、相对稳定性和表面性质进行了系统的研究.结果表明，除[Au-SR] 1，2外，[Au-SR]1-8团簇的基态结构均倾向于形成闭合环。配体的不同结构对配体保护簇合物的结构和稳定性有重要影响。通过分析它们的表面性质和可能的生长模式，发现[Au-SR] 1，2团簇是基本的结构单元，较大的团簇可以看作是它们的组合。该研究为深入了解配体对配体保护簇的影响提供了一些思路，有助于理解配体保护簇的形成机理。
The controllable preparation of ligand-protected clusters is still an unresolved problem, which may be due to that their formation mechanism is unclear. We propose that the ligand is the key to solve the above problems. Here, by using p-, m-, and o-methylbenzenethiol ligand protected gold clusters as examples, we try to explore the effect of ligand structures on ligand-protected gold clusters. The geometrical structures, relative stabilities and surface properties of small-sized ligand-protected gold clusters [Au-SR]1-8 (SR = p-/m-/o-MBT) have been systematically studied based on the density functional theory. The results show that the ground state structures of [Au-SR]1-8 clusters tend to form closed rings except for [Au-SR]1,2. The different structures of ligand have significant effect on the structures and stabilities of ligand-protected clusters. By analyzing their surface properties and possible growth patterns, it is found that [Au-SR]1,2 clusters serve as the basic building blocks, and the larger clusters can be regarded as the combinations of them. This study provides some insights into the effect of ligands on ligand-protected clusters, which is useful for understanding the formation mechanism of ligand-protected clusters.