原子级精确金属纳米粒子的共结晶
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本数据集主要面向原子级精确金属纳米粒子的共结晶研究，主要记录了以下信息： 1-单晶测试数——(AuAg)267·(AuAg)45共晶结构采集于安捷伦科技SuperNovaE双微焦斑光源单晶衍射仪。测试条件为：温度为100 K，光源有Mo-Kα 射线 (λ = 0.71073 Å) 或 Cu-Kα 射线 (λ =1.54178 Å) 两种入射光源，采用CrysAlis程序进行吸收校正 2-紫外-可见吸收光谱数据——数据采集于岛津UV-2550 紫外-可见分光光度计或安捷伦CARY 5000 紫外-可见-近红外分光光度计 3-示差脉冲伏安（DPV）电化学测试——电化学测试均在CHI 760e电化学工作站完成的。使用玻璃碳工作电极（直径0.1mm），饱和甘汞电极（SCE）和Pt片电极分别用作参比电极和对电极。在0.1 M TBAPF6二氯甲烷溶液中，加入化合(AuAg)267·(AuAg)45晶体并使其完全溶解。在测量过程中，将混合溶液用N2进行脱气处理并用高纯度N2气氛隔离空气。二茂铁（Fc0/+）作为SCE参比电极的内标，其可逆电位为0.554 V。在0 ℃冰浴条件下，获得示差脉冲伏安（DPV）图。 4-高分辨电镜透射电镜图——(AuAg)267·(AuAg)45样品分散于二氯甲烷中，配置成合适的溶液后，滴加到铜网上，自然晾干后用于电镜表征。采用Tecnai F30高分辨透射电子显微镜(FEI, Netherlands)进行，加速电压为300 kV。 5-电感耦合等离子质谱测试——将0.1 mg (AuAg)267·(AuAg)45晶体样品依次用王水，以及浓硝酸和30%过氧化氢混合液（V/V=4：1）消解成金属离子溶液，并2%硝酸稀释至适合浓度的溶液，用于电感耦合等离子质谱的测试。 6-理论计算团簇电子结构——采用GPAW程序。GPAW使用聚焦增强波和真实空间网格来实现波函数。使用PBE泛函弛豫实验获得单晶结构，直到作用于原子上的所有残余势小于0.05 Å/ eV。弛豫以及所有分析均基于包含所有配体（2,4-SPhMe2和PPh3）的纳米颗粒结构。颗粒结构弛豫后，使用GLLB-SC泛函进一步的分析和计算。所有的计算都是使用0.20 Å的网格间距完成的。超原子轨道分析是通过将Kohn-Sham波函数投影到以团簇质量为中心的球谐函数。使用线性响应时间相关密度泛函理论（LR-TDDFT）计算光吸收光谱。这些计算是在位于埃斯波（芬兰）的 CSC（芬兰 IT 科学中心）和位于西班牙巴塞罗那的 超级计算中心完成的
This dataset is primarily focused on the study of cocrystallization of atomically precise metal nanoparticles, and mainly records the following information: 1. Single-crystal test data: The (AuAg)₂₆₇·(AuAg)₄₅ cocrystal structure was collected using an Agilent SuperNovaE dual microfocus single-crystal X-ray diffractometer. The test conditions were: temperature of 100 K, two incident radiation sources including Mo-Kα radiation (λ = 0.71073 Å) and Cu-Kα radiation (λ = 1.54178 Å), and absorption correction was performed using the CrysAlis program. 2. UV-Vis absorption spectroscopy data: The data were collected using a Shimadzu UV-2550 UV-Vis spectrophotometer or an Agilent CARY 5000 UV-Vis-NIR spectrophotometer. 3. Differential pulse voltammetry (DPV) electrochemical tests: All electrochemical tests were conducted on a CHI 760e electrochemical workstation. A glassy carbon working electrode (diameter 0.1 mm), a saturated calomel electrode (SCE), and a Pt sheet electrode were used as the working, reference, and counter electrodes, respectively. The (AuAg)₂₆₇·(AuAg)₄₅ crystals were added and completely dissolved in 0.1 M tetra-n-butylammonium hexafluorophosphate (TBAPF₆) dichloromethane solution. During the measurement, the mixed solution was degassed with N₂ and isolated from air under a high-purity N₂ atmosphere. Ferrocene (Fc⁰/⁺) was used as the internal standard for the SCE reference electrode, with a reversible potential of 0.554 V. The DPV plots were obtained in an ice bath at 0 ℃. 4. High-resolution transmission electron microscopy (HRTEM) images: The (AuAg)₂₆₇·(AuAg)₄₅ samples were dispersed in dichloromethane to prepare a suitable solution, which was dropped onto a copper grid and naturally air-dried for electron microscopy characterization. The tests were performed using a Tecnai F30 high-resolution transmission electron microscope (FEI, Netherlands) with an accelerating voltage of 300 kV. 5. Inductively coupled plasma mass spectrometry (ICP-MS) tests: 0.1 mg of (AuAg)₂₆₇·(AuAg)₄₅ crystal samples were sequentially digested into a metal ion solution using aqua regia and a mixture of concentrated nitric acid and 30% hydrogen peroxide (V/V = 4:1), then diluted with 2% nitric acid to a suitable concentration for ICP-MS testing. 6. Theoretical calculation of cluster electronic structure: The GPAW program was utilized. GPAW uses projector augmented-wave potentials and real-space grids to represent electronic wavefunctions. The experimentally obtained single-crystal structure was relaxed using the PBE functional until all residual forces on atoms were less than 0.05 eV/Å. Both relaxation and all analyses were based on the nanoparticle structure containing all ligands (2,4-SPhMe₂ and PPh₃). After relaxation of the nanoparticle structure, further analysis and calculations were performed using the GLLB-SC functional. All calculations were completed with a grid spacing of 0.20 Å. Superatomic orbital analysis was conducted by projecting Kohn-Sham wave functions onto spherical harmonics centered at the cluster's center of mass. Optical absorption spectra were calculated using linear-response time-dependent density functional theory (LR-TDDFT). These calculations were performed at CSC – IT Center for Science in Espoo, Finland, and the Barcelona Supercomputing Center in Barcelona, Spain.
