FOX-7太赫兹波吸收特性及理论计算

为了研究新型高能钝感材料1,1-二氨基-2,2-二硝基乙烯(FOX-7)的分子结构特性,采用太赫兹时域光谱技术对FOX-7在0.2~2.3 THz波谱范围内的吸收光谱进行了探测,得到了待测样品的太赫兹吸收谱线,确定了其特征吸收峰的位置.基于密度泛函理论(DFT)对FOX-7单分子和晶体结构在小于2.4 THz范围内的吸收光谱进行了模拟计算,结果表明分子间相互作用对FOX-7吸收峰的形成起到很大的作用.完成了对实验光谱中特征吸收峰振动模式的分析和指认:1.59 THz处吸收峰的光谱特征主要由―NO2和―NH2的摆动造成,2.12 THz 处吸收峰光谱特征的产生包含―NO2和―NH2的摆动以及各自的扭动.

Absorption characteristics and simulation of FOX-7 in the terahertz range

In order to study the molecular structure characteristics of 1,1-diamino-2,2-dintroethylene (FOX-7, a novel material with high energy and low sensibility), the absorption spectra of the explosive in the frequency range from 0.2 to 2.3 THz were detected by terahertz time-domain spectroscopy. The terahertz absorption spectra and the characteristic peaks were obtained. The article also simulated absorption spectra of FOX -7 single molecule and molecular crystal within 0.2-2.4 THz region using density functional theory (DFT), which showed that the interaction between molecules played a major role in forming absorption peaks of FOX-7. Besides, the vibrational modes of the characteristic peaks in the experimental absorption spectra were analyzed and identified. The absorption peak at 1.59 THz was mainly due to the swinging vibration of nitro and amido groups, and the peak at 2.12 THz originated from two kinds of vibrations (the swinging, torsion vibration of the nitro and amido groups).