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Anisotropic Impact Sensitivity of Metal-Free Molecular Perovskite High-Energetic Material (C6H14N2)(NH2NH3)(ClO4)3 by
Qiaoli Li1, Shenshen Li1, Minghe Qu1
1Molecules and Materials Computation Institute, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P.R. China.
ACS Omega
|June 1, 2022
Summary
This study investigated the impact sensitivity of a new energetic material, (C6H14N2)(NH2NH3)(ClO4)3. The (100) surface showed the lowest impact sensitivity due to higher hydrogen bond content, while the (101) surface was most sensitive.
Area of Science:
- Materials Science
- Computational Chemistry
- Energetic Materials
Background:
- Energetic molecular perovskites are a promising class of new materials for various applications.
- Understanding the surface properties and sensitivity of these materials is crucial for their safe handling and application.
- Density functional theory (DFT) provides a powerful computational tool for investigating material properties at the atomic level.
Purpose of the Study:
- To investigate the electronic properties, surface energy, and hydrogen bonding of different surfaces of the energetic molecular perovskite (C6H14N2)(NH2NH3)(ClO4)3.
- To determine the anisotropic impact sensitivity of the (100), (010), (011), (101), and (111) surfaces.
- To establish structure-property relationships governing the impact sensitivity of this novel energetic material.
Main Methods:
- Density functional theory (DFT) simulations were employed to model the energetic molecular perovskite.
- Calculations included electronic properties (band gap, density of states), surface energy, and hydrogen bonding analysis.
- Anisotropic impact sensitivity was assessed by analyzing surface characteristics and correlating them with theoretical predictions.
Main Results:
- The (100) surface exhibited the lowest impact sensitivity, while the (101) surface demonstrated significantly higher sensitivity.
- Band gap values and total density of states calculations supported the observed sensitivity trends.
- Surface energy was found to be positively correlated with impact sensitivity.
- Hydrogen bond content varied across different surfaces, with the (100) surface showing the highest content, correlating with its lowest sensitivity.
Conclusions:
- The (100) surface of (C6H14N2)(NH2NH3)(ClO4)3 is the least sensitive to impact, attributed to its higher hydrogen bond content.
- Surface energy and electronic properties, particularly band gap, are key indicators of impact sensitivity in this energetic material.
- Computational DFT studies are effective in predicting the anisotropic impact sensitivity of novel energetic materials, guiding future material design and safety protocols.
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