Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory

被引:4
|
作者
Li, Tianming [1 ,2 ]
Fan, Junyu [1 ,2 ,3 ]
Wang, Zhuoran [2 ]
Qi, Hanhan [2 ]
Su, Yan [2 ]
Zhao, Jijun [2 ]
机构
[1] Taiyuan Normal Univ, Dept Phys, Jinzhong 030619, Peoples R China
[2] Ion & Elect Beams Dalian Univ Technol, Key Lab Mat Modificat Laser, Minist Educ, Dalian 116024, Peoples R China
[3] Taiyuan Normal Univ, Inst Computat & Appl Phys, Jinzhong 030619, Peoples R China
来源
MOLECULES | 2021年 / 26卷 / 22期
关键词
high pressure; vibrational properties; energetic material; anisotropy; uniaxial compression; THERMAL-DECOMPOSITION; ELECTRONIC-STRUCTURE; 2,6-DIAMINO-3,5-DINITROPYRAZINE-1-OXIDE; SENSITIVITY; 1ST-PRINCIPLES; MECHANISM; PRESSURE; CRYSTAL;
D O I
10.3390/molecules26226831
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions.
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页数:12
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