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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A New Allotrope of Nitrogen as High-Energy Density Material
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A New Allotrope of Nitrogen as High-Energy Density Material

机译：一种新的氮同素异形体作为高能密度材料

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摘要

A new allotrope of nitrogen in which the atoms are connected to form a novel N-6 molecule is predicted to exist at ambient conditions. The N-6 molecule is a charge-transfer complex with an open-chain structure containing both single and triple bonds. The charge transfer induces ionic characteristics in the intermolecular interactions and leads to a much higher cohesive energy for the predicted crystal compared to solid N-2. The N-6 solid is also more stable than a previously reported polymeric solid of nitrogen. Because of the kinetic stability of the molecules and strong intermolecular interactions, the N-6 crystal is shown by metadynamics simulations to be dynamically stable around room temperature and to only dissociate to N-2 molecules above 700 K. The N-6 crystal can likely be synthesized under high-pressure high-temperature conditions, and the considerable metastability may allow for an ambient pressure recovery of the crystal. Because of the large energy difference between the single and triple bonds, the dissociation of the N-6 crystal is expected to release a large amount of energy, placing it among the most efficient energy materials known today.
机译：预计在环境条件下会存在一种新的氮同素异形体，其中的原子连接形成一个新颖的N-6分子。 N-6分子是一种电荷转移络合物，具有包含单键和三键的开链结构。与固体N-2相比，电荷转移在分子间相互作用中诱导离子特性，并导致预测的晶体具有更高的内聚能。 N-6固体也比先前报道的氮聚合固体更稳定。由于分子的动力学稳定性和强大的分子间相互作用，因此元动力学模拟显示N-6晶体在室温附近是动态稳定的，并且仅能解离700 K以上的N-2分子。N-6晶体可能在高压高温条件下合成时，相当大的亚稳定性可以使晶体恢复到常压。由于单键和三键之间的能量差异很大，因此N-6晶体的解离有望释放出大量能量，使其成为当今已知的最高效的能量材料。

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