Amorphous polymerization of nitrogen in compressed cupric azide,Journal of Computational Chemistry

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Amorphous polymerization of nitrogen in compressed cupric azide
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-01-22 , DOI: 10.1002/jcc.26150
Yujia Xu ₁ , Weijing Zhang ₂ , Tonglai Zhang ₂ , Wei Guo ₁ , Yongjun Lü ₁

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Metal azides have attracted increasing attention as precursors for synthesizing polymeric nitrogen. In this article, we report the amorphous polymerization of nitrogen by compressing cupric azide. The ab initio molecular dynamics simulations show that crystalline cupric azide transforms into a disordered network composed of singly bonded nitrogen at a hydrostatic pressure of 40 GPa and room temperature. The transformation manifests the formation of a π delocalization along the disordered Cu‐N network, thus resulting in a semiconductor–metal transition. The estimated heat of formation of the amorphous polymeric nitrogen system is comparable to conventional high‐energy‐density materials. The amorphization provides an alternative route to the polymerization of nitrogen under moderate conditions.

中文翻译：

压缩叠氮化铜中氮的无定形聚合

金属叠氮化物作为合成聚合氮的前体引起了越来越多的关注。在本文中，我们通过压缩叠氮化铜来报告氮的无定形聚合。从头分子动力学模拟表明，结晶叠氮化铜在 40 GPa 的静水压力和室温下转变为由单键氮组成的无序网络。这种转变表明沿着无序的 Cu-N 网络形成 π 离域，从而导致半导体-金属转变。估计的无定形聚合氮系统的形成热与传统的高能量密度材料相当。非晶化提供了一种在温和条件下聚合氮的替代途径。

更新日期：2020-01-22

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