The present study constructed and optimized FOX-7 crystal using a novel technique including grand canonical monte carlo (GCMC), density functional theory (DFT) and molecular dynamics (MD) methods. Therein, the crystal density, atomic and electronic actions were considered. The results showed that the 1.96 g.cm(-3) FOX-7 crystal has the highest stability and detonation properties, such as the total crystal energy, surface electronic density, friction sensitivity, detonation pressure, and so on. These results are close to the experimental data.
China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China;Chinese Acad Sci, Xinjiang Tech Inst Phys Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China
Bian Liang,Shu Yuan-Jie,Li Hua-Rong. computational investigation on the surface electronic density, morphology and detonation property of 1,1-diamino-2,2-dinitroethylene (fox-7) crystal[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2012,31(12):1736-1744.