偶氮四唑胍盐GZT高压物性的第一性原理计算  

First-principles calculations of the physical properties of bis(guanidinium) 5,5′-azotetrazolate (GZT) under high pressure

作　　者：杜艺华 刘其军[1] 李星翰 刘福生[1] 刘正堂[2] DU Yi-Hua;LIU Qi-Jun;LI Xing-Han;LIU Fu-Sheng;LIU Zheng-Tang(School of Physical Science and Technology,Southwest Jiaotong University,Chengdu 610031,China;School of Materials,Northwestern Polytechnical University,Xian 710072,China.)

机构地区：[1]西南交通大学物理科学与技术学院,成都610031 [2]西北工业大学材料学院,西安710072

出　　处：《原子与分子物理学报》2024年第1期99-107,共9页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(12072299,11902276);国防科工局基础科研项目(JCKYS2019212007);中央高校基本科研业务费专项资金(2682020ZT102,2682021CX075)。

摘　　要：偶氮四唑胍盐GZT具有良好的爆轰性能和较低的感度,是潜在的高能钝感炸药和气体发生剂.目前针对GZT的研究主要集中在常温常压状态下,而对其在高压等极端条件下的研究极少开展,其压力下的结构稳定性、电子性质以及氢键相互作用还有待深入分析.本文采用基于密度泛函理论的第一性原理计算方法研究了GZT在0~50 GPa压力下的结构稳定性、电子结构以及氢键相互作用.研究结果表明,GZT在此压力范围内没有发生结构转变,其结构在x轴方向上氢键分布稀少的特点导致了它沿此方向容易被压缩,C1-N1是结构中表现得最不稳定的化学键.同时,GZT属于间接带隙化合物,带隙随着压力的增加而单调递减,感度增加.此外,N-H…N类型的氢键在GZT所有的相互作用中占据主导地位氢键沿yz平面的贡献占主要地位,沿x轴贡献很少.压力使得氢键相互作用的范围扩大且距离缩短.Bis(guanidinium) 5,5′-azotetrazolate(GZT) belongs to azotetrazole nonmetallic energetic salts, GZT has good detonation performance and low sensitivity. At present, the research on GZT mainly focused on the state of normal temperature and pressure, the properties of GZT under high pressure need further study and analysis. In this paper, based on density functional theory, the structural stability, electronic structure and hydrogen bond interactions of GZT under 0~50 GPa pressure are studied by using the first principle calculation method. Crystal structure analysis results show that GZT has no structural transformation within this pressure range, and its structure is easy to be compressed along x-axis direction due to the sparse distribution of hydrogen bonds in this direction. The bond lengths of chemical bonds in GZT decrease with the increasing pressure, among which C1-N1 bond is the longest and the most affected by pressure, which may be the most unstable chemical bond in GZT structure. Analysis of the electronic structure show that GZT belongs to indirect band gap compound, the band gap decreases monotonically with the increase of pressure, and the sensitivity increases under pressure. The results of hydrogen bond interactions show that hydrogen bond of N-H…N type occupies a dominant position in the structure of GZT,(and hydrogen bonds are mainly distributed along the yz plane and very rarely along the x axis.) With the increase of pressure, the range of hydrogen bond interactions is enlarged and the distances are shortened, and the short-range intermolecular forces increase.

关 键 词：偶氮四唑胍盐(GZT) 第一性原理 压力 电子结构 氢键 

分 类 号：O641[理学—物理化学]