Theoretical Prediction and Characterization of All-Nitrogen Molecular Crystals

Abstract

This computational investigation provides valuable insights into the molecular crystals composed of tetrahedral N₄ molecules (Td-N₄). Our research primarily focuses on the theoretical prediction and characterization of these Td-N₄ molecular crystals. Through comprehensive first-principles calculations, including Born- Oppenheimer molecular dynamics simulations at constant temperature and pressure, along with unconstrained geometry optimizations under hydrostatic pressure conditions, we have demonstrated that Td-N₄ molecular crystals exhibit both dynamic and thermal metastability. The analysis reveals that these crystals, characterized by their exceptional detonation performance and remarkable stability, represent promising candidates for high-energy-density explosive materials. Our findings suggest that Td-N₄ molecular crystals possess the necessary properties to be considered as potential high-performance energetic materials in advanced applications.