用Polymorph Predictor方法模拟TATB的晶体结构

Prediction of the Crystal Structure of TATB by Polymorph Predictor Method

采用PolymorphPredictor方法对TATB的晶体结构进行模拟的结果是:P-1,a=9.01 ,b=9.01 ,c=6.01 ,α=90.01°,β=90.01°,γ=120.00°,ρ=2.03g·cm-3,并得到XRD谱图(2θ=11.5、29.5处有强峰),结果与实验值比较接近。

Polymorph predictor is a useful tool for crystal structure. Prediction with this method,the structure of triamino-trinitrobenezene (TATB) was simulated. Parameters of crystal structure were P-1,a=9.01,b=9.01,c=6.01,α=90.01°,β=120.00°,γ=90.01°,ρ=2.03 g·cm^(-3),XRD spectrum was also obtained (there were strong absorbing peaks at 2θ=11.5°,29.5°) . The calcu lated results were very close to experimental results.