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Novel All‐Nitrogen Molecular Crystals of Aromatic N(10)
Nitrogen has unique bonding ability to form single, double, and triple bonds, similar to that of carbon. However, a molecular crystal formed by an aromatic polynitrogen similar to a carbon system has not been found yet. Herein, a new form of stable all‐nitrogen molecular crystals consisting of only...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7237857/ https://www.ncbi.nlm.nih.gov/pubmed/32440468 http://dx.doi.org/10.1002/advs.201902320 |
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author | Liu, Shijie Zhao, Lei Yao, Mingguang Miao, Maosheng Liu, Bingbing |
author_facet | Liu, Shijie Zhao, Lei Yao, Mingguang Miao, Maosheng Liu, Bingbing |
author_sort | Liu, Shijie |
collection | PubMed |
description | Nitrogen has unique bonding ability to form single, double, and triple bonds, similar to that of carbon. However, a molecular crystal formed by an aromatic polynitrogen similar to a carbon system has not been found yet. Herein, a new form of stable all‐nitrogen molecular crystals consisting of only bispentazole N(10) molecules with exceedingly high energy density is predicted. The crystal structures and the conformation of N(10) molecules are strongly correlated, both depending on the applied external pressure. These molecular crystals can be recovered upon the release of the pressure. The first‐principles molecular dynamics simulations reveal that these all‐nitrogen materials decompose at temperatures much higher than room temperature. The decompositions always start from breaking off N(2) molecules from the nitrogen ring and can release a large amount of energy. These new polynitrogens are aromatic and are more stable than all the other polynitrogen crystals reported previously, providing a new green strategy to get all‐nitrogen, nonpolluting high energy density materials without introducing any metal or other guest stabilizer. |
format | Online Article Text |
id | pubmed-7237857 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
spelling | pubmed-72378572020-05-21 Novel All‐Nitrogen Molecular Crystals of Aromatic N(10) Liu, Shijie Zhao, Lei Yao, Mingguang Miao, Maosheng Liu, Bingbing Adv Sci (Weinh) Full Papers Nitrogen has unique bonding ability to form single, double, and triple bonds, similar to that of carbon. However, a molecular crystal formed by an aromatic polynitrogen similar to a carbon system has not been found yet. Herein, a new form of stable all‐nitrogen molecular crystals consisting of only bispentazole N(10) molecules with exceedingly high energy density is predicted. The crystal structures and the conformation of N(10) molecules are strongly correlated, both depending on the applied external pressure. These molecular crystals can be recovered upon the release of the pressure. The first‐principles molecular dynamics simulations reveal that these all‐nitrogen materials decompose at temperatures much higher than room temperature. The decompositions always start from breaking off N(2) molecules from the nitrogen ring and can release a large amount of energy. These new polynitrogens are aromatic and are more stable than all the other polynitrogen crystals reported previously, providing a new green strategy to get all‐nitrogen, nonpolluting high energy density materials without introducing any metal or other guest stabilizer. John Wiley and Sons Inc. 2020-03-30 /pmc/articles/PMC7237857/ /pubmed/32440468 http://dx.doi.org/10.1002/advs.201902320 Text en © 2020 The Authors. Published by WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | Full Papers Liu, Shijie Zhao, Lei Yao, Mingguang Miao, Maosheng Liu, Bingbing Novel All‐Nitrogen Molecular Crystals of Aromatic N(10) |
title | Novel All‐Nitrogen Molecular Crystals of Aromatic N(10)
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title_full | Novel All‐Nitrogen Molecular Crystals of Aromatic N(10)
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title_fullStr | Novel All‐Nitrogen Molecular Crystals of Aromatic N(10)
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title_full_unstemmed | Novel All‐Nitrogen Molecular Crystals of Aromatic N(10)
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title_short | Novel All‐Nitrogen Molecular Crystals of Aromatic N(10)
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title_sort | novel all‐nitrogen molecular crystals of aromatic n(10) |
topic | Full Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7237857/ https://www.ncbi.nlm.nih.gov/pubmed/32440468 http://dx.doi.org/10.1002/advs.201902320 |
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