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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/2501.13292 |
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| _version_ | 1866912200903360512 |
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| author | Ning, Ping Tian, Yifan Liu, Guangtao Wang, Hongbo Hu, Qingyang Liu, Hanyu Zhou, Mi Ma, Yanming |
| author_facet | Ning, Ping Tian, Yifan Liu, Guangtao Wang, Hongbo Hu, Qingyang Liu, Hanyu Zhou, Mi Ma, Yanming |
| contents | Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional network of strong Na-Cl ionic bonds. Here, we employ first-principles structural searching and synchrotron X-ray diffraction to unravel an unexpected chemical reaction between NaCl and N2 to produce a hybrid salt-NaCl(N2)2, where N2 molecules break the isotropic NaCl structure into two-dimensional layers upon synthesis at 50 GPa. In contrast to the insulating properties of pristine NaCl, the electronic bandgap of the N2-stuffed NaCl narrowed to 1.8 eV, becoming an indirect bandgap semiconductor. Further compression to 130 GPa induced the polymerization of N atoms into zigzag N-chains. Our findings not only demonstrate the possibility of unusual N-chemistry under extreme conditions, but also suggest a feasible approach for the design of layered NaCl frameworks to modulate the polymerization of nitrogen. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_13292 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Observation of molecular and polymeric nitrogen stuffed NaCl ionic layers Ning, Ping Tian, Yifan Liu, Guangtao Wang, Hongbo Hu, Qingyang Liu, Hanyu Zhou, Mi Ma, Yanming Materials Science Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional network of strong Na-Cl ionic bonds. Here, we employ first-principles structural searching and synchrotron X-ray diffraction to unravel an unexpected chemical reaction between NaCl and N2 to produce a hybrid salt-NaCl(N2)2, where N2 molecules break the isotropic NaCl structure into two-dimensional layers upon synthesis at 50 GPa. In contrast to the insulating properties of pristine NaCl, the electronic bandgap of the N2-stuffed NaCl narrowed to 1.8 eV, becoming an indirect bandgap semiconductor. Further compression to 130 GPa induced the polymerization of N atoms into zigzag N-chains. Our findings not only demonstrate the possibility of unusual N-chemistry under extreme conditions, but also suggest a feasible approach for the design of layered NaCl frameworks to modulate the polymerization of nitrogen. |
| title | Observation of molecular and polymeric nitrogen stuffed NaCl ionic layers |
| topic | Materials Science |
| url | https://arxiv.org/abs/2501.13292 |