Study of cage-like diamondoid polymeric nitrogen N10 confined inside single-wall carbon-nanotube

Cage-like diamondoid polymeric nitrogen N-10 is captured at ambient conditions, when it is confined within a (8, 0) zigzag single wall carbon nanotube using ab initio calculations. The excellent energy-related properties, combined with the high polymeric nitrogen ratio (23.81 %) and the high energy density (3.26 kJ/g) of the N-10@ (8, 0)CNT structure, allows it as a typical high energy density material. The decomposed energy barrier and decomposition temperature of a confined N-10 structure are 2.575 eV and 1100 K, respectively. The stable physical mechanism of the N-10@(8, 0)CNT peapod structure is the complex electronic orbital hybridization interaction as well as the formed covalent bond between N-10 and CNTs.