First-principles calculations of the mechanical, electronic, vibrational, and thermodynamic properties of bis(2,4,6-trinitrophenyl) ether

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-08-12 DOI:10.1016/j.chemphys.2025.112896

Hao Liu , Wei Zeng , Zheng-Tang Liu , Xiang-Hui Chang

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Abstract

A systematic study was conducted using density functional theory (DFT) on the recently synthesized high-energy explosive bis (2,4,6-trinitrophenyl) ether (BTNPE) to elucidate its mechanical, electronic, vibrational, and thermal properties. The calculation method adopts Perdew Burke Ernzerhof (PBE) generalized gradient approximation (GGA) with Grimme DFT-D dispersion correction. The deviation between optimized lattice parameters and experimental crystallographic data is less than 2.6 %, while the error in volume is 3.52 %. Electronic structure analysis revealed an indirect bandgap of 2.596 eV, while phonon dispersion and density of states confirmed the dynamic stability of covalently bonded crystals, and vibrational spectroscopy (IR/Raman) determined characteristic functional group modes. The thermodynamic functions derived from quasi harmonic approximation exhibit temperature dependence. These results provide fundamental insights for future experimental validation and high-energy material design.

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二（2,4,6-三硝基苯）醚的机械、电子、振动和热力学性质的第一性原理计算

利用密度泛函理论（DFT）对新合成的高能炸药双（2,4,6-三硝基苯）醚（BTNPE）进行了系统研究，阐明了其力学、电子、振动和热性能。计算方法采用Perdew Burke Ernzerhof （PBE）广义梯度近似（GGA）和Grimme DFT-D色散校正。优化后的晶格参数与实验晶体学数据的偏差小于2.6%，而体积误差为3.52%。电子结构分析显示间接带隙为2.596 eV，声子色散和态密度证实了共价键合晶体的动态稳定性，振动光谱（IR/Raman）确定了特征官能团模式。由拟调和近似导出的热力学函数表现出温度依赖性。这些结果为未来的实验验证和高能材料设计提供了基础见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.