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培养得到六硝基茋(HNS)晶体,应用X-射线单晶衍射法测定了其晶体结构。结果表明,晶体属于单斜晶系P2(1)/c空间群,晶胞参数为a=2.198(2)nm,b=0.5528(5)nm,c=1.4663(13)nm,β=108.632(9)°,V=1.688nm3;Dc=1.771g/cm3;Z=4。将这些数据应用到Material Studio程序中的Morphology模块,计算模拟了六硝基茋3种可能存在的晶体形态,得到特定晶面的面积、附着能、表面能及晶面相对生长速率等参数。通过分析主要晶面的结构和相对生长速率对晶形的影响,得出选择官能团中含有活泼H原子和O原子的表面活性剂可更有效地控制六硝基茋晶体的形态。
The crystal of hexanitrohalide (HNS) was obtained and its crystal structure was determined by X-ray single crystal diffraction. The results show that the crystal belongs to the monoclinic P2 (1) / c space group with unit cell parameters of a = 2.198 (2) nm, b = 0.5528 (5) nm, c = 1.4663 (13) nm and β = 108.632 9) °, V = 1.688 nm3; Dc = 1.771 g / cm3; Z = 4. Applying this data to Morphology module in Material Studio program, we calculated and simulated the possible crystal forms of three kinds of hexanitrobenzene, and got the parameters such as area, adhesion energy, surface energy and relative growth rate of crystal plane. By analyzing the effect of the structure and relative growth rate of the main crystal plane on the crystal form, it was found that the surfactant containing the active H atom and the O atom in the selected functional group can control the morphology of the hexanitrobenzene crystal more effectively.