Structure and Properties of Au 5 Cu 6 (Dppf) 2 (SAdm) 6 )(BPh 4 )

作者：Huijuan Deng, Yuyuan Bai, Manman Zhou, Yizheng Bao, Shan Jin, Xiaowu Li, Haizhu Yu, Manzhou Zhu · 发表于：The Journal of Physical Chemistry C · 年份：2020 · DOI：10.1021/acs.jpcc.0c06978 · 被引用次数：5 · 研究领域：Nanocluster Synthesis and Applications、Gold and Silver Nanoparticles Synthesis and Applications、Advanced Nanomaterials in Catalysis

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 Au 5 Cu 6 (Dppf) 2 (SAdm) 6 (BPh 4 ) ( Au 5 Cu 6 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 Au 2 Cu 6, the structure of Au 5 Cu 6 was formed via (DppfAu 2 )-Au-(DppfAu 2 ) 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 C 6 H 11 SH showed that the Au 5 Cu 6 (Dppf) 2 (SAdm) 6 (BPh 4 ) was particularly stable. This novel Au 5 Cu 6 (Dppf) 2 (SAdm) 6 (BPh 4 ) will enrich the small-size gold–copper alloy clusters and contribute to the application and theoretical analysis of gold–copper alloy clusters.