高等学校化学学报2018，Vol.39Issue(2)：292-298,7.DOI:10.7503/cjcu20170465
高压下晶体5-硝胺基-3,4-二硝基吡唑肼结构转变的周期性密度泛函理论研究
Periodic DFT Study on Structural Transformations of Crystalline Hydrazinium 5-Nitramino-3,4-dinitropyrazolate Under High Pressures
摘要
Abstract
Periodic density functional theory(DFT) calculations were performed to study the crystal, molecu-lar and electronic structures of energetic hydrazinium 5-nitramino-3, 4-dinitropyrazolate ( HNDP ) in the pressure range of 0—160 GPa. The results indicate that crystalline HNDP undergoes three structural transfor-mations. The first one occurs at 6 GPa with the rearrangement of the molecules in the crystal and the rupture of the N17—H23…N13 hydrogen bond. At 28 GPa, the second one forms N17—H23…N13 hydrogen bond again. The last one occurs at 110 GPa with the rupture of the N17—H19 covalent bond and N20—H22…O24 hydrogen bond. An analysis of band gaps, bond populations and atomic charges show that HNDP crystal undergoes an electronic transition to the metallic system with the increase in pressure. These results provide basic information for the high pressure behavior of crystalline HNDP.关键词
密度泛函理论/5-硝胺基-3,4-二硝基吡唑肼/高压/晶体结构Key words
Density functional theory/Hydrazinium 5-nitramino-3/4-dinitropyrazolate(HNDP)/High pressure/Crystalline structure分类
化学化工引用本文复制引用
赵国政,范荣荣,颜熹琳,唐维,唐明峰,贾建峰,武海顺..高压下晶体5-硝胺基-3,4-二硝基吡唑肼结构转变的周期性密度泛函理论研究[J].高等学校化学学报,2018,39(2):292-298,7.基金项目
山西省高等学校科技创新项目(批准号:2016157)和国家自然科学基金(批准号:11302198)资助.Supported by the Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi Province, China (No.2016157) and the National Natural Science Foundation of China(No.11302198). （批准号:2016157）
