Computational Investigation on the Surface Electronic Density, Morphology and Detonation Property o

• 作 者: BIAN Liang SHU Yuan-Jie LI Hua
• 机 构: InstituteofChemicalMaterials,XinjiangKeyLaboratoryofElectronicInformationMaterialsandDevices
• 出 处: 结构化学
• 发表日期: 2012年12期
• 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 DADE crystal density DFT morphology
• 基金项目: Supported by the National Natural Science Foundation of China （11011120241 and 11076002）, China Academyof Engineering Physics ＂Double Hundred Talents Project＂ candidates optional subjects （2008Rc01 ）

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 action