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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2412.01497 |
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| _version_ | 1866915045216092160 |
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| author | Gong, Zhen Liu, Baiqiang Yang, Xinrui Jing, Hongbo Xu, Ruiqi Wang, Zhigang |
| author_facet | Gong, Zhen Liu, Baiqiang Yang, Xinrui Jing, Hongbo Xu, Ruiqi Wang, Zhigang |
| contents | Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich compound crystals, in which the two N5 rings are locked to by sharing four Li atoms, was found to maintain structural stability at zero pressure conditions. Dynamics studies reliably confirm crystal stability below 250 K. Furthermore, the stability of Li4(N5)2 crystal mainly arises from the ionic interaction between Li atoms and N5 rings, formed by the charge transfer from Li atoms to N5 rings. This study highlights the feasibility of stabilizing nitrogen-rich compound crystals under conventional conditions, paving the way for atomic level advancements in HEDMs. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_01497 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Double Layer-Interlocked Crystals of Nitrogen-Rich Compounds under Zero-Pressure Conditions Gong, Zhen Liu, Baiqiang Yang, Xinrui Jing, Hongbo Xu, Ruiqi Wang, Zhigang Materials Science Soft Condensed Matter Computational Physics Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich compound crystals, in which the two N5 rings are locked to by sharing four Li atoms, was found to maintain structural stability at zero pressure conditions. Dynamics studies reliably confirm crystal stability below 250 K. Furthermore, the stability of Li4(N5)2 crystal mainly arises from the ionic interaction between Li atoms and N5 rings, formed by the charge transfer from Li atoms to N5 rings. This study highlights the feasibility of stabilizing nitrogen-rich compound crystals under conventional conditions, paving the way for atomic level advancements in HEDMs. |
| title | Double Layer-Interlocked Crystals of Nitrogen-Rich Compounds under Zero-Pressure Conditions |
| topic | Materials Science Soft Condensed Matter Computational Physics |
| url | https://arxiv.org/abs/2412.01497 |