Ma Yanming, Oganov Artem R, Li Zhenwei, Xie Yu, Kotakoski Jani
National Lab of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.
Phys Rev Lett. 2009 Feb 13;102(6):065501. doi: 10.1103/PhysRevLett.102.065501. Epub 2009 Feb 9.
The search for the stable monatomic forms of solid nitrogen is of great importance in view of its potential application as a high-energy-density material. Based on the results of evolutionary structure searches, we proposed two high-pressure polymeric structures to be stable beyond the stability field of the synthesized cubic gauche structure--the layered Pba2 or Iba2 (188-320 GPa) and the helical tunnel P2_{1}2_{1}2_{1} structure (>320 GPa). We rule out the low-temperature stability of the earlier proposed black phosphorus structure. Stability fields of the newly predicted polymorphs are within the reach of current experimental techniques.
鉴于固态氮作为一种高能量密度材料的潜在应用，寻找其稳定的单原子形式具有重要意义。基于进化结构搜索的结果，我们提出了两种高压聚合物结构，它们在合成的立方 gauche 结构的稳定范围之外是稳定的——层状 Pba2 或 Iba2（188 - 320 GPa）以及螺旋隧道 P2₁2₁2₁ 结构（>320 GPa）。我们排除了早期提出的黑磷结构在低温下的稳定性。新预测的多晶型物的稳定范围在当前实验技术可及范围内。
