SimRUC
Surface & Interface Modeling
for Emerging Nanomaterials and Devices

Thermal stability and formation barrier of a high-energetic material N8 polymer nitrogen encapsulated in (5,5) carbon nanotube

Wei Ji,1,V. Timoshevskii,1 H. Guo,1 Hakima Abou-Rachid,2, and Louis-Simon Lussier2

1Department of Physics, McGill University, 3600 rue University, Montréal, Québec H3A 2T8, Canada

2Defence R & D-Canada, Valcartier 2459 Boul. Pie-XI North, Quebec G3J 1X5, Canada

DOI:10.1063/1.3162334    Publication Date: 15 Jul 2009


Abstract:

 

We report the density functional theory total energy calculations of thermal stability and formation barrier of polymer nitrogen confined in carbon nanotubes CNT. The analysis suggests that N8 polymer nitrogen encapsulated in 5,5 carbon nanotube N8@CNT5,5 is thermally metastable at a finite temperature up to energy scale of at least 5000 K, similar to nitrogen molecule gas phase confined in CNT N2@CNT5,5. The energetic difference between these two phases of N does not significantly change with temperature. A barrier of 1.07 eV was found for the formation of N8@CNT5,5 from N2@CNT5,5, while the dissociation barrier was found to be 0.2 eV. Snapshots of the reaction pathway show that the transition state is composed by a N2 and a N6 inside a CNT5,5.
 
 
polymer nitrogen encapsulated in 5,5 carbon nanotube N8@CNT5,5 is thermally metastable
at a finite temperature up to energy scale of at least 5000 K, similar to nitrogen molecule gas phase
confined in CNT N2@CNT5,5. The energetic difference between these two phases of N does not
significantly change with temperature. A barrier of 1.07 eV was found for the formation of
N8@CNT5,5 from N2@CNT5,5, while the dissociation barrier was found to be 0.2 eV.
Snapshots of the reaction pathway show that the transition state is composed by a N2 and a N6 inside
a CNT5,5.

Keywords:


View: Appl. Phys. Lett.  95, 021904 (2009)     Local Copy

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