Pentazolate anion (cyclo‐N₅⁻) is a high energy density unit that has been synthesized. However, how to make cyclo‐N₅⁻ complexes stable under ambient condition, without the presence of nonenergetic components, such as H₃O⁺ and NH₄⁺, has always been a challenge. In this work, a fully active nitrogen energetic chain Mg₂(N₅)₂N₂[Mg₂(N₅)₂N₂]_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‐N₅⁻ leads to strong covalent bonds, which promotes the stability of cyclo‐N₅⁻ in the chain structures. This finding can contribute to rational design and synthesis of novel high‐energy density materials.

中文翻译：

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在环境条件下完全活跃的氮能链Mg2（N5）2N2 [Mg2（N5）2N2] n

Pentazolate阴离子（环-N ₅ ^- ）是已被合成的高能量密度单位。然而，如何使环-N ₅ ^-络合物稳定环境条件下，没有nonenergetic组分，如H的存在₃ Ò ⁺和NH ₄ ⁺，一直是一个挑战。在这项工作中，一个完全活性的氮能链Mg ₂（N ₅）₂ N ₂ [Mg ₂（N ₅）₂ N ₂ ] _n（表示为ANEC _n，n据报道≥1），它具有高达78％的高氮含量。更重要的是，第一原理计算和分子动力学模拟证实了这种结构在没有外部支撑的情况下的稳定性。另外的电子结构的分析表明，从镁的电荷转移到环-N ₅ ^-导致强共价键，这促进的环-N的稳定性₅ ^-链中的结构。这一发现有助于合理设计和合成新型高能量密度材料。