Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

doi:10.1088/1674-1056/27/5/056401

Abstract

Using dispersion corrected density functional theory, we systematically examined the pressure effect on crystal structure, cell volume, and band gap of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) to understand its extraordinary chemical stability. Analysis of the Mulliken population and the electron density of states implied a possible charge transfer in TATB with increasing pressure. Raman and infrared spectra of TATB under hydrostatic pressure up to 30 GPa were simulated. The observed strong coupling between NH₂ groups and NO₂ groups with increasing pressure, which is considered to have a tendency of energy transfer with these vibrational modes, was analyzed. The pressure-induced frequency shift of selected vibrational modes indicated minor changes of molecular conformation mainly by the rotation of NH₂ groups. Compression behavior and spectroscopic property studies are expected to shed light on the physical and chemical properties of TATB on an atomistic scale.

Keywords: 1,3,5-triamino-2,4,6-trinitrobenzene high-pressure behavior molecular conformation Raman spectra

Received: 18 January 2018
Revised: 08 February 2018
Accepted manuscript online:

PACS:	64.70.kt	(Molecular crystals)
	91.60.Gf	(High-pressure behavior)
	78.30.-j	(Infrared and Raman spectra)

Fund:

Project supported by the Science Challenge Project of China (Grant No.TZ2016001),the National Natural Science Foundation of China (Grant Nos.11674046 and 11372053),the Fundamental Research Funds for the Central Universities of China (Grant No.DUT17GF203),the Opening Project of State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,China (Grant No.KFJJ16-01M),and the Supercomputing Center of Dalian University of Technology,China.

Corresponding Authors: Jijun Zhao, Huajie Song
E-mail: zhaojj@dlut.edu.cn;song_huajie@iapcm.ac.cn

Cite this article:

Yan Su(苏艳), Junyu Fan(范俊宇), Zhaoyang Zheng(郑朝阳), Jijun Zhao(赵纪军), Huajie Song(宋华杰) Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory 2018 Chin. Phys. B 27 056401

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Compression behavior and spectroscopic properties of insensitive explosive 1,3,5-triamino-2,4,6-trinitrobenzene from dispersion-corrected density functional theory

Cite this article:

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