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首页> 外文期刊>Journal of molecular modeling >First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure
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First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure

机译：高压下结晶2,6-二氨基-3,5-二硝基吡嗪-1-氧化物晶体的结构转变，电子结构和光学性质的第一性原理研究

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Periodic first-principles calculations have been performed to study the effect of high pressure on the geometric, electronic, and absorption properties of 2,6-diamino-3,5- dinitropyrazine-1-oxide (LLM-105) under hydrostatic pressures of 0-50 GPa. Obvious irregular changes in lattice constants, unit-cell angles, bond lengths, bond angles, and band gaps showed that crystalline LLM-105 undergoes four structural transformations at 8, 17, 25, and 42 GPa, respectively. The intramolecular H-bonds were strong at pressures of 0-41 GPa but weakened in the range 42-50 GPa. The lengths of the intermolecular H-bonds (<1.47 ?) indicated that these H-bonds have covalent character and tend to induce the formation of a new twelve-membered ring. Analysis of the DOS showed that the interactions between electrons, especially the valence electrons, strengthen under the influence of pressure. The p states play a very important role in chemical reactions of LLM-105. The absorption spectrum of LLM-105 displayed more bands— as well as stronger bands—in the fundamental absorption region when the pressure was high rather than low. A new absorption peak due to O-H stretching appeared at 18.3 eVabove 40 GPa, indicating that covalentO-Hbonds and a newtwelve-membered ring are present in LLM-105.
机译：进行了周期性的第一性原理计算，研究了静水压力为0时高压对2,6-二氨基-3,5-二硝基吡嗪-1-氧化物（LLM-105）的几何，电子和吸收性质的影响。 -50 GPa。晶格常数，晶胞角，键长，键角和带隙的明显不规则变化表明，晶体LLM-105分别在8、17、25和42 GPa处经历了四个结构转变。分子内氢键在0-41 GPa的压力下较强，但在42-50 GPa的范围内减弱。分子间的H键的长度（＜1.47Ω）表示这些H键具有共价性，容易诱导新的十二元环的形成。对DOS的分析表明，电子之间的相互作用，特别是价电子，在压力的作用下会增强。 p状态在LLM-105的化学反应中起非常重要的作用。当压力高而不是低时，LLM-105的吸收光谱在基本吸收区域中显示出更多的谱带以及更强的谱带。由于O-H拉伸而产生的新吸收峰出现在40 GPa上的18.3 eV，表明LLM-105中存在共价O-Hbonds和新的十二元环。

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