Integrated Computational and Experimental Structure Refinement for Nanoparticles.
Integrated Computational and Experimental Structure Refinement for Nanoparticles.
复制标题
纳米粒子的综合计算和实验结构细化。
作者：
Min Yu;A. Yankovich;A. Kaczmarowski;D. Morgan;P. Voyles
确定纳米颗粒的三维（3D）原子结构对于识别控制其性质的结构至关重要。在这里，我们展示了一个集成的遗传算法（GA）优化工具，通过匹配正向建模实验扫描透射电子显微镜（STEM）的数据，同时最大限度地减少粒子能量，细化纳米粒子的3D结构。我们使用该工具来创建一个实验观察到的6000原子Au纳米粒子的精细3D结构模型。
Determining the three-dimensional (3D) atomic structure of nanoparticles is critical to identifying the structures controlling their properties. Here, we demonstrate an integrated genetic algorithm (GA) optimization tool that refines the 3D structure of a nanoparticle by matching forward modeling to experimental scanning transmission electron microscopy (STEM) data and simultaneously minimizing the particle energy. We use the tool to create a refined 3D structural model of an experimentally observed ∼6000 atom Au nanoparticle.
影响因子：
3.3
作者：
Angsten, Thomas;Mayeshiba, Tam;Morgan, Dane
通讯作者：
Morgan, Dane