Nanoscale high energetic materials:: A polymeric nitrogen chain N8 confined inside a carbon nanotube

被引：102

作者：

Abou-Rachid, Hakima ^{[1
]}

Hu, Anguang ^{[2
]}

Timoshevskii, Vladimir ^{[2
]}

Song, Yanfeng ^{[3
]}

Lussier, Louis-Simon ^{[1
]}

机构：

[1] Defence R&D Canada, Quebec City, PQ G3J 1X5, Canada

[2] Quantumodeling Inc, Montreal, PQ H3B 3V9, Canada

[3] Q Science Inc, Brossard, PQ J4Y 3B4, Canada

来源：

PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.100.196401

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a theoretical study of a new hybrid material, nanostructured polymeric nitrogen, where a polymeric nitrogen chain is encapsulated in a carbon nanotube. The electronic and structural properties of the new system are studied by means of ab initio electronic structure and molecular dynamics calculations. Finite temperature simulations demonstrate the stability of this nitrogen phase at ambient pressure and room temperature using carbon nanotube confinement. This nanostructured confinement may open a new path towards stabilizing polynitrogen or polymeric nitrogen at ambient conditions.

引用

页数：4

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