Computational Investigation on the Surface Electronic Density, Morphology and Detonation Property of 1,1-Diamino-2,2-dinitroethylene （FOX-7） Crystal

• 作者: BIAN Liang LI Hua-Rong SHU Yuan-Jie
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 密度泛函理论 FOX-7 电子密度 爆轰性能 硝基乙烯 表面 水晶 二氨基
• 年，卷（期）: 2012,（12）
• 页码范围: 1736-1744
• 页数: 9页
• 分类号: TQ564|O641.121
• 语种: 英文

摘要

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.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	BIAN Liang		1	0	0.0	0.0
2	SHU Yuan-Jie		1	0	0.0	0.0
3	LI Hua-Rong		1	0	0.0	0.0