High-nitrogen-content energetic BN⁺ (n = 4-16) clusters.

Area of Science:

• Materials Science
• Chemistry
• Physics

Background:

• Nitrogen-rich materials are promising for high-energy-density materials (HEDMs).
• Metastability of nitrogen-rich compounds challenges synthesis.
• Boron doping offers a novel strategy to stabilize nitrogen clusters.

Purpose of the Study:

• To explore energetic and structural properties of boron-doped nitrogen clusters (BNn+, n=4-16).
• To identify stable cluster structures and their potential for HEDM applications.

Main Methods:

• Laser ablation synthesis of boron-doped nitrogen clusters.
• Time-of-flight mass spectrometry for cluster analysis.
• CALYPSO method and density functional theory (DFT) for structure prediction and stability analysis.

Main Results:

• BN6+ and BN12+ clusters were identified as dominant and abundant, respectively.
• Experimental findings were corroborated by DFT calculations, revealing planar and branched structures for BN6+ and BN12+.
• BN12+ exhibits a high gas-phase enthalpy of formation (-1385.10 kJ mol-1), indicating high energy density.

Conclusions:

• Boron doping enhances the stability and structural diversity of nitrogen clusters.
• BN6+ and BN12+ show significant potential as building blocks for novel high-energy-density materials.
• This research provides new insights for designing and synthesizing advanced energetic materials.