Phosphine ligand can also effectively regulate the overall structures. Changing the phosphorus ligand from bis(diphenylphosphino)methane (Dppm) to bis(diphenylphosphino)ferrocene (dppf), a new atomically precise Au–Cu alloy nanocluster Au₅Cu₆(Dppf)₂(SAdm)₆(BPh₄) (Au₅Cu₆ for short) was synthesized, whose structure was determined by single-crystal X-ray diffraction (SCXRD) and further confirmed by electrospray ionization mass spectrometry (ESI-MS) and X-ray photoelectron spectrospray (XPS). Like the structure of Au₂Cu₆, the structure of Au₅Cu₆ was formed via (DppfAu₂)-Au-(DppfAu₂) core interpenetrating a closed hexagon (CuSR)₆ complexes. The time-dependent density functional perturbation theory (TD-DFT) and partial density of states (PDOS) calculations figured out the atomic contributions to the related optical transitions. Meanwhile, metal engineering and stability tests in thermal, oxidizing, and reducing environments as well as in C₆H₁₁SH showed that the Au₅Cu₆(Dppf)₂(SAdm)₆(BPh₄) was particularly stable. This novel Au₅Cu₆(Dppf)₂(SAdm)₆(BPh₄) will enrich the small-size gold–copper alloy clusters and contribute to the application and theoretical analysis of gold–copper alloy clusters.

中文翻译：

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Au ₅ Cu ₆（Dppf）₂（SAdm）₆）（BPh ₄）的结构和性质

膦配体还可以有效地调节整体结构。将磷配体从双（二苯基膦基）甲烷（Dppm）变为双（二苯基膦基）二茂铁（dppf），这是一种原子精确的新型Au-Cu合金纳米簇Au ₅ Cu ₆（Dppf）₂（SAdm）₆（BPh ₄）（Au合成_5个Cu ₆），其结构通过单晶X射线衍射（SCXRD）确定，并通过电喷雾电离质谱（ESI-MS）和X射线光电子能谱（XPS）进一步证实。像Au ₂ Cu ₆的结构一样，Au ₅ Cu ₆的结构通过（DppfAu ₂）-Au​​-（DppfAu ₂）核形成贯穿六边形（CuSR）₆络合物的核。随时间变化的密度泛函微扰理论（TD-DFT）和部分态密度（PDOS）计算得出了原子对相关光学跃迁的贡献。同时，在热，氧化和还原环境以及C ₆ H ₁₁ SH中的金属工程和稳定性测试表明，Au ₅ Cu ₆（Dppf）₂（SAdm）₆（BPh ₄）特别稳定。这种新颖的Au ₅ Cu ₆（Dppf）₂（SAdm）₆（BPh ₄）将丰富小型金铜合金团簇，并有助于金铜合金团簇的应用和理论分析。