Amorphous polymerization of nitrogen in compressed cupric azide

Area of Science:

• Materials Science
• Chemistry
• Physics

Background:

• Metal azides are increasingly studied as precursors for polymeric nitrogen synthesis.
• Polymeric nitrogen is a target for high-energy-density materials.

Purpose of the Study:

• To report the amorphous polymerization of nitrogen using cupric azide.
• To investigate the structural and electronic properties of the resulting nitrogen network.

Main Methods:

• Ab initio molecular dynamics simulations.
• Compression of crystalline cupric azide to 40 GPa at room temperature.

Main Results:

• Crystalline cupric azide transforms into a disordered network of singly bonded nitrogen.
• Formation of π delocalization within the disordered Cu-N network.
• Observation of a semiconductor-to-metal transition.

Conclusions:

• Amorphous polymerization of nitrogen is achievable under moderate conditions via cupric azide amorphization.
• The synthesized material exhibits a heat of formation comparable to conventional high-energy-density materials.
• This provides an alternative pathway for producing advanced nitrogen-based materials.