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Fully Active Nitrogen Energetic Chains Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n under Ambient Conditions
Author(s) -
Gao Yang,
Wang Rui,
Lei Jiehong,
Zhu Yu,
Li Danhui,
Zhang Lei,
Xie Weiyu,
Wang Zhigang
Publication year - 2021
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.202000283
Subject(s) - nitrogen , covalent bond , ion , crystallography , chemistry , materials science , organic chemistry
Pentazolate anion (cyclo‐N 5 − ) is a high energy density unit that has been synthesized. However, how to make cyclo‐N 5 − complexes stable under ambient condition, without the presence of nonenergetic components, such as H 3 O + and NH 4 + , has always been a challenge. In this work, a fully active nitrogen energetic chain Mg 2 (N 5 ) 2 N 2 [Mg 2 (N 5 ) 2 N 2 ] n (denoted as ANEC n , n ≥ 1) is reported, which has high nitrogen content up to 78%. More importantly, first‐principles calculations and molecular dynamics simulations confirm the stability of this structure without external supports. Further electronic structure analysis indicates that the charge transfer from Mg to cyclo‐N 5 − leads to strong covalent bonds, which promotes the stability of cyclo‐N 5 − in the chain structures. This finding can contribute to rational design and synthesis of novel high‐energy density materials.