Li Qiaoli, Li Shenshen, Qu Minghe, Xiao Jijun
Molecules and Materials Computation Institute, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, P.R. China.
ACS Omega. 2022 May 10;7(20):17185-17191. doi: 10.1021/acsomega.2c00878. eCollection 2022 May 24.
Density functional theory simulations were carried out to investigate energetic molecular perovskite (CHN)(NHNH)(ClO) 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.
开展了密度泛函理论模拟，以研究高能分子钙钛矿(CHN)(NHNH)(ClO)，这是一种有望用于未来应用的新型高能材料。研究了(100)、(010)、(011)、(101)、(111)表面的电子性质、表面能和氢键，并报道了这些表面的各向异性撞击感度。通过比较不同表面结构的带隙值，我们发现(100)表面的感度最低，而(101)表面被认为比其他表面敏感得多。态密度总量的结果进一步验证了先前从带隙得出的结论。此外，计算得到的表面能表明表面能与撞击感度呈正相关。根据二维指纹图谱，表面结构的氢键含量表现出明显的变化。特别是，(100)表面的氢键含量高于其他表面，表明(100)表面的撞击感度最低。
