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Periodic DFT Study on 1,1-diamino Dinitroethylene Crystal
Ju Xuehai,Xiao Heming*
Author NameAffiliationE-mail
Ju Xuehai Department of ChemistryNanjing University of Science and TechnologyNanjing 210094  
Xiao Heming* Department of ChemistryNanjing University of Science and TechnologyNanjing 210094 xiao@mail.njust.edu.cn 
Abstract:
The electronic structural properties of 1,1-diamino dinitroethylene crystal have been studied by the DFT method with B3LYP function. The calculated crystal energy is -05.81 kJ/mol,which is comparable to the reference value. The frontier bands are quite flat,indicating that the molecular states are hardly perturbed by the crystalline environment. The distribution of electronic charges determines that the molecules pack through head-end to form wave-shaped layers with extensive intermolecular hydrogen bonding within the layers and ordinary van der Waals interactions between the layers. Judged by the value of band gap of 4.0 eV,it could be predicted that the conductivity of DADNE is between the semiconductor and insulator. The frontier orbital consists of atomic orbitals of C-NO2 group,indicating that there exists a stronger conjugation among the molecules and that C-NO2 is the region with high reactivity. The population of C-NO2 bond is much less than those of all the other bonds and therefore the detonation is initiated by the breakdown of this bond.
Key words:  1,1-diamino dinitroethylene,DFT,Sensitivity,Band structure,Electronic structure
FundProject:
1,1-二氨基二硝基乙烯晶体的密度泛函理论研究
居学海,肖鹤鸣*
摘要:
对1,1-二氨基二硝基乙烯晶体进行了DFT-B3LYP水平计算.计算所得晶格能为-105.81 kJ/mol,与文献值相近.晶体的前线能带较为平坦,表明分子轨道能态受分子晶体场的影响较小.电荷的分布决定了晶体中DADNE以"头-尾"方式通过分子间氢键相连形成层状结构,而层与层之间相互作用较弱.从带隙4.0 eV推知DADNE的导电性介于半导体和绝缘体之间.前线轨道由C-NO2的原子轨道所组成,说明分子的强共轭性,也表明C-NO2为化学反应活性部位. C-NO2键的布居数远小于其它键,提示该键为起爆引发键.
关键词:  1,1-二氨基二硝基乙烯  DFT  感度  能带结构  电子结构
DOI:10.1088/1674-0068/17/4/407-410
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