6e 硫醇保护 Au24(SR)18 纳米簇的合理设计

IF 3.1 3区物理与天体物理 Q2 PHYSICS, APPLIED

Journal of Physics D: Applied Physics Pub Date : 2024-08-29 DOI:10.1088/1361-6463/ad6fac

Hongsheng Zhai, Man Liu, Endong Wang, Yufang Liu

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引用次数: 0

摘要

硫醇保护金纳米团簇（AuNCs）的生长机理已得到深入研究，但还缺乏精确的晶体结构信息。最近的质谱和核磁共振分析实验发现，Au24(SR)18 团簇是[Au25(SR)18]-与 Au25(SR)19 反应过程中不可忽略的副产物中间体，[Au25(SR)18]- 是卓越纳米团簇船的旗舰团簇，Au25(SR)19 是一个含有 25 个金原子的团簇，但其结构与[Au25(SR)18]- 团簇完全不同。然而，Au24(SR)18 簇的精确结构尚不清楚。本研究利用大统一模型构建了总共七种 Au24(SR)18 异构体。密度泛函理论计算表明，其中两种异构体可被视为准退化异构体，这表明这两种异构体可能在实验中共存。我们还计算了几何特征、电子结构和吸收光谱，以便将来进行比较。这项工作有助于全面解释金氧化物的生长机制。

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Rational design of the 6e thiolate-protected Au24(SR)18 nanocluster

The growth mechanism of thiolate-protected gold nanoclusters (AuNCs) has been advanced, but precise crystal structure information is lacking. Recent mass spectrometry and nuclear magnetic resonance analysis experiments traced the Au₂₄(SR)₁₈ cluster as a non-negligible byproduct intermediate during the reaction between [Au₂₅(SR)₁₈]⁻, the flagship cluster of the remarkable nanocluster ship, and Au₂₅(SR)₁₉, a cluster with 25 Au atoms but featuring a completely different structure than the [Au₂₅(SR)₁₈]⁻ cluster. However, the precise structure of the Au₂₄(SR)₁₈ cluster is unknown. In this study, a total of seven Au₂₄(SR)₁₈ isomers were constructed using the grand unified model. Density functional theory calculations demonstrated that two of them could be considered quasi-degenerate suggesting that both might coexist in experiments. Geometrical features, electronic structures, and absorption spectra were calculated for potential future comparisons. This work contributes to fully interpreting the growth mechanism of AuNCs .

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来源期刊

Journal of Physics D: Applied Physics 物理-物理：应用

CiteScore

6.80

自引率

8.80%

发文量

835

审稿时长

2.1 months

期刊介绍： This journal is concerned with all aspects of applied physics research, from biophysics, magnetism, plasmas and semiconductors to the structure and properties of matter.