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超越原子可视化—利用扫描透射电子显微镜表征双原子单团簇催化剂
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作者 李铖 陈俊池 +4 位作者 汪兴坤 黄明华 wolfgang theis 李隽 谷猛 《Science China Materials》 SCIE EI CAS CSCD 2023年第7期2733-2740,共8页
本研究利用扫描透射电子显微镜(STEM)表征了碳掺杂氮负载的FeFe和CoFe双原子单团簇催化剂.同时本工作开发了一个STEM图像处理程序,以精准识别原子的位置并得到可能的原子对中原子之间的投影距离.大数据分析结果显示CoFe和FeFe原子对的... 本研究利用扫描透射电子显微镜(STEM)表征了碳掺杂氮负载的FeFe和CoFe双原子单团簇催化剂.同时本工作开发了一个STEM图像处理程序,以精准识别原子的位置并得到可能的原子对中原子之间的投影距离.大数据分析结果显示CoFe和FeFe原子对的距离均呈现三峰分布,对应于模拟得到的多种稳定的原子结构.我们的工作为通过STEM图像的大数据统计和相关理论模拟直接揭示双原子单团簇催化剂中双原子位点的可能原子构型提供了一条途径. 展开更多
关键词 single-cluster catalysts aberration-corrected HAADF-STEM image processing big data statistics DFT simulation
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Classifying handedness in chiral nanomaterials using label error robust deep learning
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作者 C.K.Groschner Alexander J.Pattison +3 位作者 Assaf Ben-Moshe A.Paul Alivisatos wolfgang theis M.C.Scott 《npj Computational Materials》 SCIE EI CSCD 2022年第1期1417-1423,共7页
High-throughput scanning electron microscopy(SEM)coupled with classification using neural networks is an ideal method to determine the morphological handedness of large populations of chiral nanoparticles.Automated la... High-throughput scanning electron microscopy(SEM)coupled with classification using neural networks is an ideal method to determine the morphological handedness of large populations of chiral nanoparticles.Automated labeling removes the time-consuming manual labeling of training data,but introduces label error,and subsequently classification error in the trained neural network.Here,we evaluate methods to minimize classification error when training from automated labels of SEM datasets of chiral Tellurium nanoparticles.Using the mirror relationship between images of opposite handed particles,we artificially create populations of varying label error.We analyze the impact of label error rate and training method on the classification error of neural networks on an ideal dataset and on a practical dataset.Of the three training methods considered,we find that a pretraining approach yields the most accurate results across label error rates on ideal datasets,where size and other morphological variables are held constant,but that a co-teaching approach performs the best in practical application. 展开更多
关键词 ERROR CHIRAL REMOVE
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