Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM.
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| Title: | Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM. |
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| Authors: | Saha, Ambarneil, Pattison, Alexander J., Bustillo, Karen C., Mittan-Moreau, David W., Brewster, Aaron S., Jian Zhang, Ercius, Peter |
| Source: | Proceedings of the National Academy of Sciences of the United States of America; 10/21/2025, Vol. 122 Issue 42, p1-10, 15p |
| Subject Terms: | CRYSTALLOGRAPHY, METAL-organic frameworks, NANOCRYSTALS, ELECTRON diffraction, STRUCTURAL analysis (Science), COHERENT scattering, HIGH resolution imaging |
| Abstract: | Structure elucidation via single-crystal methods has historically lacked experimental access to real-space information, instead relying exclusively on diffraction-space measurements of Bragg reflections. Here we exploit the dual-space imaging power of 4D scanning transmission electron microscopy to meaningfully integrate realspace information into the crystallographic workflow. We show that virtual apertures assembled by segmentation of high-angle annular dark-field images enable i) pixel-bypixel separation of coherent Bragg signal from clusters of closely spaced nanocrystals and ii) selective extraction of integrated intensities from thinner subregions of individual specimens, facilitating retroactive tuning of multiple scattering artifacts. This strategy empowers us to simply pick and choose whichever nanoscale regions of interest generate the highest-quality diffraction patterns, allowing us to solve several independent structures of the metal-organic framework UiO-66 from specimens whose agglomerated morphology proved intractable for conventional microcrystal electron diffraction. Our method is compatible with both rotational and serial approaches to data processing, ultimately divulging the first scanning nanobeam electron diffraction structures determined by direct methods at subangstrom resolution. [ABSTRACT FROM AUTHOR] |
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| Database: | Complementary Index |
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