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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.