Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18
Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18
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DOI：
10.1021/ja507738e
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发表时间：
2014-10-22
影响因子：
15
通讯作者：
Dass, Amala
中科院分区：
文献类型：
--
作者：
Crasto, David;Barcaro, Giovanni;Dass, Amala
在这里，我们介绍了 Au-24(SAdm)(16) 纳米分子的晶体结构、实验和理论表征。通过X射线晶体学和质谱分析验证了该成分，并通过实验和第一性原理计算研究了其光学和电子性质。最重要的是，这项工作的重点是证明使用大的硫醇盐配体（例如金刚烷硫醇）与通常研究的苯乙硫醇盐配体相比如何产生巨大的结构灵活性，其中金属核心将其形状从五倍改变为晶体状图案，并且可以适应Au24+/-1(SAdm)(16)的形成，即Au-23(SAdm)(16)， Au-24(SAdm)(16) 和 Au-25(SAdm)(16)。还概述了根据配体和溶剂特征构建金纳米分子热力学相图的基础。
Here we present the crystal structure, experimental and theoretical characterization of a Au-24(SAdm)(16) nanomolecule. The composition was verified by X-ray crystallography and mass spectrometry, and its optical and electronic properties were investigated via experiments and first-principles calculations. Most importantly, the focus of this work is to demonstrate how the use of bulky thiolate ligands, such as adamantanethiol, versus the commonly studied phenylethanethiolate ligands leads to a great structural flexibility, where the metal core changes its shape from five-fold to crystalline-like motifs and can adapt to the formation of Au24+/-1(SAdm)(16), namely, Au-23(SAdm)(16), Au-24(SAdm)(16), and Au-25(SAdm)(16). The basis for the construction of a thermodynamic phase diagram of Au nanomolecules in terms of ligands and solvent features is also outlined.