Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster,Journal of the American Chemical Society

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Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2016-01-27 , DOI: 10.1021/jacs.5b13214
Dylan C. Gary ₁ , Sarah E. Flowers ₁ , Werner Kaminsky ₁ , Alessio Petrone ₁ , Xiaosong Li ₁ , Brandi M. Cossairt ₁

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Magic-sized nanoclusters have been implicated as mechanistically relevant intermediates in the synthesis of group III-V quantum dots. Herein we report the single-crystal X-ray diffraction structure of a carboxylate-ligated indium phosphide magic-sized nanocluster at 0.83 Å resolution. The structure of this cluster, In37P20(O2CR)51, deviates from that of known crystal phases and possesses a non-stoichiometric, charged core composed of a series of fused 6-membered rings. The cluster is completely passivated by bidentate carboxylate ligands exhibiting predominantly bridging binding modes. The absorption spectrum of the cluster shows an asymmetric line shape that is broader than what would be expected from a homogeneous sample. A combination of computational and experimental evidence suggests that the spectral line width is a result of multiple, discrete electronic transitions that couple to vibrations of the nanocrystal lattice. The product of reaction of this nanocluster with 1 equiv of water has also been structurally characterized, demonstrating site selectivity without a drastic alteration of electronic structure.

中文翻译：

1.3 nm 磷化铟纳米团簇的单晶和电子结构

魔法大小的纳米团簇被认为是合成 III-V 族量子点的机械相关中间体。在此，我们报告了 0.83 Å 分辨率的羧酸盐连接的磷化铟魔术尺寸纳米团簇的单晶 X 射线衍射结构。该簇的结构 In37P20(O2CR)51 与已知晶相的结构不同，并具有由一系列稠合 6 元环组成的非化学计量的带电核心。该簇被双齿羧酸盐配体完全钝化，主要表现出桥接结合模式。团簇的吸收光谱显示出比均质样品预期的更宽的不对称线形。计算和实验证据的结合表明，谱线宽度是多个、耦合到纳米晶格振动的离散电子跃迁。该纳米团簇与 1 当量水反应的产物也在结构上进行了表征，证明了位点选择性，而电子结构没有发生剧烈变化。

更新日期：2016-01-27

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