In recent years, nitrogen-rich salts as green and efficient energetic materials have garnered widespread attention. This study focuses on a novel green synthesized salt, (DAG)(DNAT)·HO, which obtained through DNAT synthesis. Employing first-principles calculations, we conducted theoretical investigations to elucidate the electronic structure, vibrational, and thermodynamic properties of (DAG)(DNAT)·HO. Our computed lattice parameters align with experimental values from literature data. Analysis of the band structure and electronic states of atoms within the compound was performed. Vibrational modes for each peak in the infrared and Raman spectra were meticulously described, accompanied by phonon dispersion curves and phonon density of states plots for phonon contribution analysis. Thermochemical functions including enthalpy (H), heat capacity at constant volume (C), Helmholtz free energy (F), Debye temperature (θ), and entropy (S) were computed based on vibrational characteristics, providing essential references for future research endeavors.

中文翻译：

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3,6-二硝氨基-1,2,4,5-四嗪富氮盐[(DAG)2(DNAT)·H2O]的电子、振动和热力学性质的第一性原理计算

近年来，富氮盐作为绿色高效含能材料受到广泛关注。本研究重点关注通过DNAT合成获得的一种新型绿色合成盐——(DAG)(DNAT)·H2O。采用第一性原理计算，我们进行了理论研究，以阐明 (DAG)(DNAT)·H2O 的电子结构、振动和热力学性质。我们计算的晶格参数与文献数据的实验值一致。对化合物内原子的能带结构和电子态进行了分析。详细描述了红外和拉曼光谱中每个峰的振动模式，并附有用于声子贡献分析的声子色散曲线和声子态密度图。根据振动特性计算了焓（H）、定容热容（C）、亥姆霍兹自由能（F）、德拜温度（θ）和熵（S）等热化学函数，为未来的研究工作提供了重要参考。