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Quantitative variation of experimental electron density across bent crystals

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DataCite Commons2026-04-20 更新2026-05-03 收录
下载链接:
https://doi.esrf.fr/10.15151/ESRF-ES-2351376391
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资源简介:
Unit cells of a bent piece of crystal close to the smaller arc are under higher pressure than those located close to the bigger arc. This is a feasibility study aiming at a quantitative studies of experimental electron density across bent crystals. We want to develop a quantitative understanding of the mechanisms of mechanical changes in flexible elastic/plastic crystals at the level of experimental electron density changes. We have a simple strain cell mounted on a goniometer head which allows to keep a studied single crystal bent. We want to collect 20-30 high-resolution X-ray data sets across a bent crystal using X-ray a beam collimated down to about 2 microns for Cd 1D coordin. polymer crystals and then process such data sets and refine experimental electron densities using different Quantum Crystallographic approaches such as multipole refinement, HAR and wavefunction fitting. We expect to find interesting correlation of electron density properties with pressure.
提供机构:
European Synchrotron Radiation Facility
创建时间:
2026-04-20
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