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利用Materials Studio 5.0软件包中的Morphology模块所含的BFDH、Growth Morphology和Equilibri-um Morphology三种方法计算了2,4,6-三硝基-2,4,6-三氮杂环己酮的晶体形貌,得到了特定晶面的面积、附着能、表面能及晶面相对生长速率等参数,确定了形态学上重要的生长晶面.各晶面的表面结构分析结果表明,(101)和(111)晶面为强极性晶面,(002)、(110)和(021)晶面为极性晶面,而(020)晶面为非极性晶面.据此可以预测,在强极性的质子溶剂中,(101)和(111)晶面为形态学上重要的晶面,(002)、(110)和(021)晶面的显露面可能增加,而(020)晶面会变小或消失.在非极性溶剂中,情况则可能刚好相反.
Using the methods of BFDH, Growth Morphology and Equilibri-um Morphology contained in the Morphology module in the Materials Studio 5.0 package, the effects of 2,4,6-trinitro-2,4,6-triazacyclohexanone The morphologies of the crystal planes were determined and the morphologies of the crystal planes were determined. The surface structure of the crystal planes showed that (101) And (111) planes are strongly polar planes, while the (002), (110) and (021) planes are polar and the (020) planes are nonpolar planes, In highly polar protic solvents, the (101) and (111) planes are morphologically important planes, and the (002), (110) and (021) The crystal face will become smaller or disappear, and in a non-polar solvent the situation may be just the opposite.