Institute of Materials, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.
The National Deuteration Facility, Australian Nuclear Science and Technology Organisation, 2232, Kirrawee DC, NSW, Australia.
Nat Commun. 2018 Oct 26;9(1):4478. doi: 10.1038/s41467-018-06939-y.
Janus, patchy, stripe-like, or random arrangements of molecules within the ligand shell of nanoparticles affect many properties. Among all existing ligand shell morphology characterization methods, the one based on mass spectroscopy is arguably the simplest. Its greatest limitation is that the results are qualitative. Here, we use a tailor-made Monte Carlo type program that fits the whole MALDI spectrum and generates a 3D model of the ligand shell. Quantitative description of the ligand shell in terms of nearest neighbor distribution and characteristic length scale can be readily extracted by the model, and are compared with the results of other characterization methods. A parameter related to the intermolecular interaction is extracted when this method is combined with NMR. This approach could become the routine method to characterize the ligand shell morphology of many nanoparticles and we provide an open access program to facilitate its use.
纳米粒子配体壳层内分子的 Janus、斑片状、条纹状或随机排列会影响许多性质。在所有现有的配体壳层形态特征化方法中，基于质谱的方法可以说是最简单的。它最大的局限性在于结果是定性的。在这里，我们使用一种定制的蒙特卡罗类型的程序，它可以拟合整个 MALDI 光谱，并生成配体壳层的 3D 模型。通过该模型可以很容易地提取配体壳层在最近邻分布和特征长度尺度方面的定量描述，并与其他特征化方法的结果进行比较。当这种方法与 NMR 结合使用时，会提取出一个与分子间相互作用相关的参数。这种方法可能成为许多纳米粒子配体壳层形态特征化的常规方法，我们提供了一个开放访问的程序来方便其使用。
