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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2509.01734 |
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| _version_ | 1866911133348134912 |
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| author | Murcia, Victor Alqahtani, Obaid Heilman, Harlan Collins, Brian A. |
| author_facet | Murcia, Victor Alqahtani, Obaid Heilman, Harlan Collins, Brian A. |
| contents | X-ray scattering at the carbon absorption edge is uniquely sensitive to local molecular bond identity and orientation in organic nanostructures, encoded as a function of photon energy and polarization. However, quantitative analysis is precluded due to the lack of accurate optical models with bond and orientation specificity. We generate such a model through an algorithm that parameterizes and refines density functional theory calculations with angle-resolved absorbance spectroscopy measurements. The resulting optical tensor is shown to reproduce data from samples with domains of different orientation and crystalline packing, enabling label-free orientation analyses of individual chemical moieties within molecular nanostructures using resonant X-rays. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_01734 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules Murcia, Victor Alqahtani, Obaid Heilman, Harlan Collins, Brian A. Materials Science Soft Condensed Matter Applied Physics Optics X-ray scattering at the carbon absorption edge is uniquely sensitive to local molecular bond identity and orientation in organic nanostructures, encoded as a function of photon energy and polarization. However, quantitative analysis is precluded due to the lack of accurate optical models with bond and orientation specificity. We generate such a model through an algorithm that parameterizes and refines density functional theory calculations with angle-resolved absorbance spectroscopy measurements. The resulting optical tensor is shown to reproduce data from samples with domains of different orientation and crystalline packing, enabling label-free orientation analyses of individual chemical moieties within molecular nanostructures using resonant X-rays. |
| title | Quantitative and bond-traceable resonant X-ray optical tensors of organic molecules |
| topic | Materials Science Soft Condensed Matter Applied Physics Optics |
| url | https://arxiv.org/abs/2509.01734 |