期刊
ADVANCED SCIENCE
卷 7, 期 10, 页码 -出版社
WILEY
DOI: 10.1002/advs.201902320
关键词
high energy density materials; molecular crystals; N; (10) molecule; polynitrogen
资金
- National Key R&D Program of China [2018YFA0305900]
- National Natural Science Foundation of China [11847094, 11634004, 11604116]
- JLU Science and Technology Innovative Research Team [2017TD-01]
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.
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