高等学校化学学报 ›› 2018, Vol. 39 ›› Issue (2): 292-298.doi: 10.7503/cjcu20170465

• 物理化学 • 上一篇    下一篇

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

赵国政1, 范荣荣1, 颜熹琳2(), 唐维2, 唐明峰2, 贾建峰1, 武海顺1   

  1. 1. 山西师范大学化学与材料科学学院, 临汾 041004
    2.中国工程物理研究院化工材料研究所, 绵阳 621999
  • 收稿日期:2017-07-14 出版日期:2018-02-10 发布日期:2018-01-11
  • 作者简介:联系人简介: 颜熹琳, 女, 助理研究员, 主要从事炸药和高分子材料性能研究. E-mail: linyxl_306@sina.com
  • 基金资助:
    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

Periodic DFT Study on Structural Transformations of Crystalline Hydrazinium 5-Nitramino-3,4-dinitropyrazolate Under High Pressures

ZHAO Guozheng1, FAN Rongrong1, YAN Xilin2,*(), TANG Wei2, TANG Mingfeng2, JIA Jianfeng1, WU Haishun1   

  1. 1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, China
    2.Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China
  • Received:2017-07-14 Online:2018-02-10 Published:2018-01-11
  • Contact: YAN Xilin E-mail:linyxl_306@sina.com
  • Supported by:
    † 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)

摘要:

采用周期性密度泛函理论(DFT)方法研究了静水压0~160 GPa范围内5-硝胺基-3,4-二硝基吡唑肼(HNDP)的晶体结构、 分子结构和电子结构. 研究结果表明, 晶体HNDP在静水压6, 28和110 GPa时发生了3次结构转变: 在6 GPa时, 分子中阴离子和阳离子的相对位置发生重排, N17—H23…N13氢键断裂; 在28 GPa时再次形成N17—H23…N13氢键; 在110 GPa时, N17—H19共价键转变为氢键, 形成N20—H22…O24共价键. 带隙、 键布居数以及原子电荷研究结果表明, 随着压强增加, 晶体HNDP的金属性及离域性增强.

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

Abstract:

Periodic density functional theory(DFT) calculations were performed to study the crystal, molecular 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 transformations. 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.

Key words: Density functional theory, Hydrazinium 5-nitramino-3, 4-dinitropyrazolate(HNDP), High pressure, Crystalline structure

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