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

Wei Ji; Timoshevskii, V.; Guo, H.; Abou-Rachid, Hakima; Lussier, Louis-Simon
July 2009
Applied Physics Letters;7/13/2009, Vol. 95 Issue 2, p021904
Academic Journal
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@CNT(5,5)] is thermally (meta)stable at a finite temperature up to energy scale of at least 5000 K, similar to nitrogen molecule gas phase confined in CNT [N2@CNT(5,5)]. 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@CNT(5,5) from N2@CNT(5,5), 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 CNT(5,5).


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