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<p>In this study, the effects of 0–100 GPa hydrostatic compression on the crystal structure, geometric structure, electronic structure and light absorption properties of 13 pentazole ionic salts were investigated by using periodic DFT theory. In terms of crystal structure, PA-1–PA-13 exhibit anisotropic compressibility, the lattice constant and unit cell volume are compressed by pressure, and the density change affects the detonation performance. Six of them (PA-1, PA-2, PA-4, PA-5, PA-8 and PA-11) have a sudden change in lattice constant and volume under specific pressure, and the crystal structure changes. Geometrically, the above pressures cause the atoms in the unit cells of these ionic salts to rearrange, the direction of the bonds changes, and the bond length is stretched and the bond angle and dihedral angle are twisted. PA-5 also has a mutation at 90 GPa. In the electronic structure, the external pressure makes the bandgap decrease overall, the electron transition is easier, the conductivity is enhanced, the sensitivity is increased, and the stability is decreased. The peaks of the density of states widen and split and transfer to the low-energy region. The electron delocalization is enhanced. The overlap of the state density peaks of the 2<i>p</i> orbital of the N atom in the valence band region and the 1<i>s</i> orbital of the H atom shows that the hydrogen bond is strong, and the salt state containing a triazole ring exhibits a higher peak in the density of states. In terms of light absorption properties, the absorption spectrum of PA-1-PA-13 has an absorption band at 0–50&#xa0;eV, the evolution mode is similar under different pressures, and the optical properties are stable. The pressure broadens the absorption range of the high-energy region, the main peak shifts to the high-energy region, and the light absorption coefficient enhances, indicating that it has good optical activity. This study provides important information for understanding the high-pressure behavior of pentazole ionic salts.</p>

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Effect of pressure on the structure of pentazole ion salts

  • 期刊论文

  • 发表日期：

    2025年6月3日

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  • Yuqin Chu,
  • Yang Zhu,
  • Peng Zhang,
  • Congming Ma,
  • Peng Ma

摘要

In this study, the effects of 0–100 GPa hydrostatic compression on the crystal structure, geometric structure, electronic structure and light absorption properties of 13 pentazole ionic salts were investigated by using periodic DFT theory. In terms of crystal structure, PA-1–PA-13 exhibit anisotropic compressibility, the lattice constant and unit cell volume are compressed by pressure, and the density change affects the detonation performance. Six of them (PA-1, PA-2, PA-4, PA-5, PA-8 and PA-11) have a sudden change in lattice constant and volume under specific pressure, and the crystal structure changes. Geometrically, the above pressures cause the atoms in the unit cells of these ionic salts to rearrange, the direction of the bonds changes, and the bond length is stretched and the bond angle and dihedral angle are twisted. PA-5 also has a mutation at 90 GPa. In the electronic structure, the external pressure makes the bandgap decrease overall, the electron transition is easier, the conductivity is enhanced, the sensitivity is increased, and the stability is decreased. The peaks of the density of states widen and split and transfer to the low-energy region. The electron delocalization is enhanced. The overlap of the state density peaks of the 2p orbital of the N atom in the valence band region and the 1s orbital of the H atom shows that the hydrogen bond is strong, and the salt state containing a triazole ring exhibits a higher peak in the density of states. In terms of light absorption properties, the absorption spectrum of PA-1-PA-13 has an absorption band at 0–50 eV, the evolution mode is similar under different pressures, and the optical properties are stable. The pressure broadens the absorption range of the high-energy region, the main peak shifts to the high-energy region, and the light absorption coefficient enhances, indicating that it has good optical activity. This study provides important information for understanding the high-pressure behavior of pentazole ionic salts.