Capturing High-Energy Polymeric Nitrogen Structures Stabilized by Lutetium at Ambient Conditions

Area of Science:

• Materials Science
• Computational Chemistry
• Inorganic Chemistry

Background:

• Polynitrogen compounds are attractive for high-energy applications due to their energy content and environmental friendliness.
• Lutetium-nitrogen (Lu-N) compounds represent a largely unexplored area for novel energetic materials.
• First-principle calculations are crucial for predicting the properties and stability of new materials.

Purpose of the Study:

• To computationally investigate novel, nitrogen-rich lutetium-nitrogen (Lu-N) compounds.
• To identify stable polynitrogen structures with high energy density.
• To provide theoretical guidance for the experimental synthesis of new energetic materials.

Main Methods:

• Utilized first-principle calculations to explore the Lu-N system.
• Investigated the structural, energetic, and stability properties of predicted compounds.
• Analyzed specific polymeric nitrogen structures, including chains and rings.

Main Results:

• Discovered ten novel Lu-N polynitride stoichiometries, including unique polymeric nitrogen structures like tripodic N4 chains and N12 rings.
• Identified several stable compounds, with P21/m-LuN4 and P1̅-LuN8 being quenchable under ambient conditions.
• Calculated favorable energy densities (mass: 1.60–3.59 kJ/g; volumetric: 11.32–15.65 kJ/cm³) for these Lu-N compounds.

Conclusions:

• The predicted Lu-N compounds are promising candidates for environmentally friendly, high-energy density materials.
• Specific structures like Cmcm-LuN10 exhibit thermodynamic stability due to high symmetry and efficient packing.
• The findings offer a valuable theoretical foundation for future experimental synthesis and development of advanced energetic materials.