Open AccessNovel All‐Nitrogen Molecular Crystals of Aromatic N 10
Author(s) -
Liu Shijie,
Zhao Lei,
Yao Mingguang,
Miao Maosheng,
Liu Bingbing
Publication year - 2020
Publication title -
advanced science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.388
H-Index - 100
ISSN - 2198-3844
DOI - 10.1002/advs.201902320
Subject(s) - nitrogen , molecule , crystal (programming language) , carbon fibers , molecular nitrogen , molecular dynamics , ring (chemistry) , crystal structure prediction , chemical physics , nitrogen gas , materials science , aromaticity , chemistry , crystallography , computational chemistry , organic chemistry , composite material , composite number , computer science , programming language
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.