论文标题
来自XFEL单粒子成像的定量3D密度的单个核壳纳米颗粒的高通量集合表征
High-throughput ensemble characterization of individual core-shell nanoparticles with quantitative 3D density from XFEL single-particle imaging
论文作者
论文摘要
这些结构作为设计功能性纳米材料的建筑块,助长了多功能纳米探针的开发,以了解非晶体标本的局部结构。最近在分析具有原子尺度准确性的单个标本结构方面的进展。但是,在大多数情况下,仅检查了数量有限的标本,缺乏统计信息来表示具有结构性不均匀性的系统。在这里,通过使用X射线游离电子激光器和用于多模型3D成像的新算法的单粒子成像,我们成功地在几个小时内研究了数千个标本,并确定了具有3D结构的内在异质性。定量分析已揭示了3D形态,方面指标和弹性菌株。通过分子动力学模拟进一步证实了3D弹性能分布,以在原子水平上获得机械洞察力。这项工作为大型合奏中的单个标本进行了高通量表征的新途径,因此克服统计缺陷,同时在纳米级提供定量信息。
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual specimens with atomic scale accuracy have been notable recently. In most cases, however, only a limited number of specimens are inspected lacking statistics to represent the systems with structural inhomogeneity. Here, by employing single-particle imaging with X-ray free electron lasers and new algorithm for multiple-model 3D imaging, we succeeded in investigating several thousand specimens in a couple of hours, and identified intrinsic heterogeneities with 3D structures. Quantitative analysis has unveiled 3D morphology, facet indices and elastic strains. The 3D elastic energy distribution is further corroborated by molecular dynamics simulations to gain mechanical insight at atomic level. This work establishes a new route to high-throughput characterization of individual specimens in large ensembles, hence overcoming statistical deficiency while providing quantitative information at the nanoscale.