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Novel All-Nitrogen Molecular Crystals of Aromatic N10.
Advanced Science ( IF 15.1 ) Pub Date : 2020-03-30 , DOI: 10.1002/advs.201902320
Shijie Liu 1, 2 , Lei Zhao 3, 4 , Mingguang Yao 1 , Maosheng Miao 4, 5 , Bingbing Liu 1
Affiliation  

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 N10 molecules with exceedingly high energy density is predicted. The crystal structures and the conformation of N10 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 N2 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.

中文翻译:

芳香族N10的新型全氮分子晶体。

氮具有独特的成键能力,可形成单键、双键和三键,与碳类似。然而,目前尚未发现由类似于碳体系的芳香族多氮形成的分子晶体。在此,预测了一种仅由双戊唑N10分子组成的稳定全氮分子晶体的新形式,具有极高的能量密度。N10 分子的晶体结构和构象密切相关,两者都取决于所施加的外部压力。这些分子晶体可以在释放压力后回收。第一原理分子动力学模拟表明,这些全氮材料在远高于室温的温度下会分解。分解总是从氮环上的N2分子断裂开始,并且可以释放大量的能量。这些新的多氮是芳香族的,比之前报道的所有其他多氮晶体更稳定,提供了一种新的绿色策略,无需引入任何金属或其他客体稳定剂即可获得全氮、无污染的高能量密度材料。
更新日期:2020-03-30
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