Surface & Interface Modeling
for Emerging Nanomaterials and Devices

Polymeric nitrogen intercalated graphite: an ab-initio study

V. Timoshevskii1, Wei Ji1, Hakima Abou-Rachid2,†, Louis-Simon Lussier2, and H. Guo1

1Department of Physics, McGill University, 3600 rue University, Montréal, Québec, Canada H3A 2T8
2Defense R&D-Canada, Valcartier 2459 Boulevard Pie-XI North, Quebec, Canada G3J 1X5

DOI:10.1103/PhysRevB.80.115409    Publication Date: 9 Sep 2009


A hybrid material where polymeric nitrogen chains are sandwiched between graphene sheets in the form of a three-dimensional crystal, is predicted by means of ab initio simulations. It is demonstrated that chainlike polymeric nitrogen phase becomes stable at ambient pressure when intercalated in a multilayer graphene matrix. The physical origin of this stabilization is identified by studying the electronic properties of the system. This approach of stabilizing polymeric nitrogen by means of external three-dimensional matrix constitutes a path toward synthesizing different types of nitrogen-based high-energy materials.


View: Phys. Rev. B  80, 115409 (2009)     Local Copy

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