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首页> 外文会议>Seminar on New Trends in Research of Energetic Materials;NTREM '10 >First-principles prediction of metastable nanostructural polymeric nitrogen
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First-principles prediction of metastable nanostructural polymeric nitrogen

机译：亚稳态纳米结构聚合物氮的第一性原理预测

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摘要

Polymeric nitrogen as a potential high density energy material has attracted great attention. Polymeric nitrogen has been observed in a cubic gauche (cg-N) phase at high pressure and temperature. The cg-N phase, however, transforms back into a molecular nitrogen phase at 42 GPa and is therefore not stable. Stabilization of polymeric nitrogen at ambient conditions remains unresolved and extremely challenging. In this paper, considering the fact that the lowest enthalpy phase of polymeric nitrogen at ambient conditions is zigzag chain with alternative single and double bonds, novel zigzag jewellery rings of polymeric nitrogen with various radii are further predicted by structural optimization simulations. Two zigzag nitrogen N_(36) and N_(48) rings with radii 6.270 and 8.341 A are arranged into the face-to-face conformation to form one-dimensional tubes. They are metastable at ambient pressure as indicated by phonon dispersion spectral and molecular dynamics simulations. Like polymeric zigzag nitrogen, their enthalpies are lower than that of cg-N. This indicates that introduction of mixed bond types in single-bonded polymeric nitrogen phases can lower their enthalpies at ambient pressure and therefore increase their metastability.
机译：聚合氮作为潜在的高密度能量材料已经引起了极大的关注。在高压和高温下，立方立方（cg-N）相中已观察到聚合氮。但是，cg-N相在42 GPa时会转变回分子氮相，因此不稳定。在环境条件下聚合氮的稳定化仍未解决，并且极具挑战性。在本文中，考虑到在环境条件下聚合氮的最低焓相是带有交替单键和双键的曲折链这一事实，通过结构优化模拟可以进一步预测具有不同半径的聚合氮的新型曲折珠宝环。将两个半径为6.270和8.341 A的之字形氮N_（36）和N_（48）环面对面配置，以形成一维管。如声子色散谱和分子动力学模拟所表明，它们在环境压力下是亚稳态的。像聚合之字形氮一样，它们的焓低于cg-N。这表明在单键聚合氮相中引入混合键类型可以降低它们在环境压力下的焓，因此增加了它们的亚稳性。

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