Theoretical Prediction and Characterization of All-Nitrogen Molecular Crystals | Chapter 5 | Chemical and Materials Sciences: Research Findings Vol. 2

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 f indings suggest that Td-N₄ molecular crystals possess the necessary properties to be considered as potential high-performance energetic materials in advanced applications.

 

Author (s) Details

 

Feng Wang
School of Physics, Beijing Institute of Technology, Beijing 100081, China.

 

Suna Pang
School of Physics, Beijing Institute of Technology, Beijing 100081, China.

 

Please see the book here:- https://doi.org/10.9734/bpi/cmsrf/v2/4567