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Anisotropic Impact Sensitivity of Metal-Free Molecular Perovskite High-Energetic Material (C6H14N2)(NH2NH3)(ClO4)3 by First-Principles Study
ACS Omega ( IF 3.7 ) Pub Date : 2022-05-10 , DOI: 10.1021/acsomega.2c00878 Qiaoli Li 1 , Shenshen Li 1 , Minghe Qu 1 , Jijun Xiao 1
ACS Omega ( IF 3.7 ) Pub Date : 2022-05-10 , DOI: 10.1021/acsomega.2c00878 Qiaoli Li 1 , Shenshen Li 1 , Minghe Qu 1 , Jijun Xiao 1
Affiliation
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Density functional theory simulations were carried out to investigate energetic molecular perovskite (C6H14N2)(NH2NH3)(ClO4)3 which was a new type energetic material promising for future application. The electronic properties, surface energy, and hydrogen bonding of (100), (010), (011), (101), (111) surfaces were studied, and the anisotropic impact sensitivity of these surfaces were reported. By comparing the values of the band gaps for different surface structures, we found that the (100) surface has the lowest sensitivity, while the (101) surface was considered to be much more sensitive than the others. The results for the total density of states further validated the previous conclusion obtained from the band gap. Additionally, the calculated surface energy indicated that surface energy was positively correlated with impact sensitivity. Hydrogen bond content of the surface structures showed distinct variability according to the two-dimensional fingerprint plots. In particular, the hydrogen bond content of (100) surface was higher than that of other surfaces, indicating that the impact sensitivity of (100) surface is the lowest.
中文翻译：
第一性原理研究无金属分子钙钛矿高能材料 (C6H14N2)(NH2NH3)(ClO4)3 的各向异性冲击敏感性
进行密度泛函理论模拟以研究高能分子钙钛矿 (C 6 H 14 N 2 )(NH 2 NH 3 )(ClO 4 ) 3是一种具有未来应用前景的新型含能材料。研究了(100)、(010)、(011)、(101)、(111)表面的电子特性、表面能和氢键，并报道了这些表面的各向异性冲击敏感性。通过比较不同表面结构的带隙值，我们发现（100）表面的灵敏度最低，而（101）表面被认为比其他表面敏感得多。状态总密度的结果进一步验证了先前从带隙中获得的结论。此外，计算的表面能表明表面能与冲击敏感性呈正相关。根据二维指纹图，表面结构的氢键含量显示出明显的可变性。
更新日期：2022-05-10
中文翻译：
第一性原理研究无金属分子钙钛矿高能材料 (C6H14N2)(NH2NH3)(ClO4)3 的各向异性冲击敏感性
进行密度泛函理论模拟以研究高能分子钙钛矿 (C 6 H 14 N 2 )(NH 2 NH 3 )(ClO 4 ) 3是一种具有未来应用前景的新型含能材料。研究了(100)、(010)、(011)、(101)、(111)表面的电子特性、表面能和氢键，并报道了这些表面的各向异性冲击敏感性。通过比较不同表面结构的带隙值，我们发现（100）表面的灵敏度最低，而（101）表面被认为比其他表面敏感得多。状态总密度的结果进一步验证了先前从带隙中获得的结论。此外，计算的表面能表明表面能与冲击敏感性呈正相关。根据二维指纹图，表面结构的氢键含量显示出明显的可变性。
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