In this work, we report the synthesis and crystal structure of Au_38–xCu_x(2,4-DMBT)₂₄ (x = 0–6, 2,4-DMBTH = 2,4-dimethylbenzenethiol) alloy nanocluster for the first time. A variety of characterizations including ESI-MS, TGA, and XPS reveal the composition as Au_38–xCu_x(2,4-DMBT)₂₄ (x = 0–6). The single crystal structure has been determined by an X-ray single crystal diffractometer. From the anatomy of the structure, a bi-icosahedral Au₂₃ core is protected by six dimeric [−SR–M–SR–M–SR−] units (M = Cu/Au) and three monomeric [−SR–Au–SR−] units. It is interesting that all the Cu atoms are selectively doped in the motifs of the Au_38–xCu_x(2,4-DMBT)₂₄ nanocluster. This phenomenon is distinct from the exclusive core doping of the Ag atoms in the previously reported Au_38–xAg_x alloy. Both the experimental results and DFT calculations of UV–vis spectra imply that the optical property of the Au_38–xCu_x(2,4-DMBT)₂₄ nanocluster is consistent with that of the Au₃₈(2,4-DMBT)₂₄ nanocluster, because the Cu dopants make little contribution to the frontier orbitals of the alloy NC.

中文翻译：

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Au _{38– x} Cu _x（2,4-（CH ₃）₂ C ₆ H ₃ S）₂₄（x = 0–6）合金纳米团簇的X射线晶体结构和光学性质

在这项工作中，我们首次报告了Au _{38– x} Cu _x（2,4-DMBT）₂₄（x = 0–6，2,4-DMBTH = 2,4-二甲基苯硫醇）合金纳米簇的合成和晶体结构时间。包括ESI-MS，TGA和XPS在内的各种表征揭示了其成分为Au _{38– x} Cu _x（2,4-DMBT）₂₄（x = 0-6）。单晶结构已经通过X射线单晶衍射仪确定。从结构的解剖学来看，双二十面体Au ₂₃核心由六个二聚体[-SR–M–SR–M–SR-]单元（M = Cu / Au）和三个单体[-SR–Au–SR-]单元保护。有趣的是，所有的Cu原子都选择性地掺杂在Au _{38– x} Cu _x（2,4-DMBT）₂₄纳米簇的图案中。这种现象与先前报道的Au _{38– x} Ag _x合金中的Ag原子的唯一核掺杂不同。两个实验结果和的UV-vis光谱DFT计算意味着在Au的光学特性_{38- X}的Cu _X（2,4-DMBT）₂₄纳米团簇是一致的条件是所述的Au ₃₈（2,4- DMBT）₂₄ 纳米簇，因为Cu掺杂剂对合金NC的前沿轨道几乎没有贡献。