[1]YANG Dongfang①,ZHAO Guozheng①,LU Ming②.High Pressure Behavior of 4-Amino-3,7-dinitrotriazolo-［5,1,c］ ［1,2,4］triazine Crystal: a DFT Investigation[J].爆破器材,2019,48(03):1-6，12.[doi:10.3969/j.issn.1001-8352.2019.03.001]
　,4-氨基-3,7-二硝基三氮唑-［5,1,c］［1,2,4］三嗪晶体高压行为的DFT研究[J].EXPLOSIVE MATERIALS,2019,48(03):1-6，12.[doi:10.3969/j.issn.1001-8352.2019.03.001]
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High Pressure Behavior of 4-Amino-3,7-dinitrotriazolo-［5,1,c］ ［1,2,4］triazine Crystal: a DFT Investigation()
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《爆破器材》[ISSN:1001-8352/CN:32-1163/TJ]

卷:
48
期数:
2019年03
页码:
1-6，12
栏目:
基础理论
出版日期:
2019-05-20

文章信息/Info

Title:
4-氨基-3,7-二硝基三氮唑-［5,1,c］［1,2,4］三嗪晶体高压行为的DFT研究
文章编号:
5308
作者:
YANG Dongfang①;  ZHAO Guozheng①;  LU Ming②
①Modern College of Humanities and Sciences of Shanxi Normal University (Shanxi Linfen, 041000)
②School of Chemical Engineering, Nanjing University of Science & Technology (Jiangsu Nanjing, 210094)
Author(s):
杨东芳①; 赵国政①; 陆明②
①山西师范大学现代文理学院(山西临汾, 041000)
②南京理工大学化工学院(江苏南京, 210094)
关键词:
high pressure;  ADT crystal;  DFT;  structure
Keywords:
高压; ADT晶体; DFT; 结构
分类号:
TQ560; O64
DOI:
10.3969/j.issn.1001-8352.2019.03.001
文献标志码:
A
摘要:
The effect of external pressure on 4-amino-3,7-dinitrotriazolo-［5,1,c］［1,2,4］ triazine (ADT) crystal in the pressure range of 0-130 GPa was investigated by the density functional theory (DFT) periodic calculation with LDA/CA-PZ function. With the increasing pressure, the volume of ADT crystal decreases while the energy increases. The topological analysis shows that the energy of hydrogen bonds increases as the pressure increases. At 81 GPa, hydrogen bonding between atoms O2 and H5 converts into covalent interaction. And the covalent interaction is formed between atoms N4 and H6. At 82 GPa, the interaction between atoms O2 and H5, N4 and H6 become hydrogen bonding. At 92 GPa, H6…N4 turns into a covalent bond, and there is s covalence interaction between the two atoms. The band gap decreases first and then increases with the increasing pressure.
Abstract:
采用周期性密度泛函理论的LDA/CA-PZ方法研究0~130 GPa范围内压力对4-氨基-3,7-二硝基三氮唑-［5,1,c］［1,2,4］三嗪（ADT）晶体的影响。随压力的增加，ADT晶体的体积逐渐减小，能量逐渐升高。拓扑分析表明，氢键能随压力的升高而增大。81 GPa时，原子O2和H5间的氢键作用转化为共价作用，且原子N4和H6间形成共价作用；82 GPa时，原子O2与H5、N4与H6间的共价作用变为氢键作用；92 GPa时，氢键H6…N4转变为共价键，成键原子间存在强的共价作用。ADT晶体的带隙随压力的增加先降低再升高。

参考文献/References:

［1］CAO W L, DING Z M, HANG X J, et al. Theoretical study of a series of 4,4′-azo-1H-1,2,4-triazol-5-one based nitrogen-rich salts as potential energetic compounds ［J］. RSC Advances, 2018, 8(42): 23805-23816.
［2］LI W B, HUANG X L, BAO K, et al. A novel highdensity phase and amorphization of nitrogen-rich 1H-tetrazole (CH2N4) under high pressure ［J］. Scientific Reports, 2017, 7: 39249-39258.
［3］MA P, PAN Y, JIANG J C, et al. Molecular dynamic simulation and density functional theory insight into the nitrogen rich explosive 1,5-diaminotetrazole (DAT) ［J］. Procedia Engineering, 2018, 211: 546-554.
［4］KLAPOTKE T M, WITKOWSKI T G. Nitrogen-rich energetic 1,2,5-oxadiazole-tetrazole-based energetic materials ［J］. Propellants, Explosives, Pyrotechnics, 2015, 40(3): 366-373.［5］WU J T, ZHANG J G, LI T, et al. A novel cocrystal explosive NTO/TZTN with good comprehensive properties ［J］. RSC Advances, 2015, 5(36): 28354-28359.
［6］ZHANG W Q, ZHANG J H, DENG M C, et al. A pro-mising high-energy-density material ［J］. Nature Communications, 2017, 8: 181.
［7］ZHANG L Y, LIU H, ZHENG W F, et al. DFT study on the structure and properties of difluoramino derivatives of CL-20 ［J］. Explosive Materials, 2018, 47(3): 7-13.
张路遥, 刘卉, 郑文芳, 等. CL20二氟氨基衍生物结构与性能的DFT研究 ［J］. 爆破器材, 2018, 47(3): 7-13.
［8］ZHU J, XU D, WANG P C. Computational study on the chemical structure and explosive properties of 2,6-bis(dinitromethylidene)-1,3,4,5,7,8-hexanitrododecahydrodiimidazo［4,5-b:4′,5′-e］ pyrazine ［J］. Explosive Materials, 2018, 47(3): 1-6.
祝洁, 许登, 王鹏程. 2,6-双（二硝基亚甲基）-1,3,4,5,7,8-六硝基十二氢二咪唑［4,5-b:4′,5′-e］吡嗪分子结构及性能的理论计算 ［J］. 爆破器材, 2018, 47(3): 1-6.
［9］WU Q, CHEN H, XIONG G L, et al. Decomposition of a 1,3,5-triamino-2,4,6-trinitrobenzene crystal at decomposition temperature coupled with different pressures: an ab initio molecular dynamics study ［J］. The Journal of Physical Chemistry C, 2015, 119(29): 16500-16506.
［10］ZONG H H, ZHANG L, ZHANG W B, et al. Struc-tural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study ［J］. Journal of Molecular Modeling, 2017, 23: 275.
［11］PIERCEY D G, CHAVEZ D E, SCOTT B L, et al. An energetic triazolo-1,2,4-triazine and its N-oxide ［J］. Angewandte Chemie, 2016, 128: 1-5.
［12］CLARK S J, SEGALL M D, PICKARD C J, et al. First principles methods using CASTEP ［J］. Zeitschrift für Kristallographie:Crystalline Materials, 2005, 220(5/6): 567-570.
［13］CEPERLEY D M, ALDER B J. Ground state of the electron gas by a stochastic method ［J］. Physical Review Letters, 1980, 45(7): 566-569.
［14］LU T, CHEN F W. Multiwfn: a multifunctional wavefunction analyzer ［J］. Journal of Computational Che-mistry, 2012, 33(5): 580-592.
［15］FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al. Gaussian 09［CP］. Revision A.02. Wallingford CT: Gaussian Inc., 2009.

备注/Memo

备注/Memo:
收稿日期：2018-11-07
基金项目：山西师范大学现代文理学院基础研究重点项目（2018JCYJ03）；山西师范大学现代文理学院教学改革创新项目（2019JG13）
第一作者：杨东芳(1992－)，女，硕士研究生，主要从事含能材料高压行为研究。E-mail: ydfang1013@126.com
通信作者：赵国政(1985－)，男，副教授，硕导，主要从事含能材料的计算模拟研究。E-mail: zhaoguozheng99@126.com
更新日期/Last Update: 2019-05-17