Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N_8 Chain inside Boron Nitride Nanotube

摘要

A new nanoscale hybrid material, where a nitrogen chain N_8 is encapsulated inside a boron nitride nanotube, is studied by density Functional theory (DFT). The structure, NBO charges, binding energy and electronic property are calculated at the B3LYP-D3/6-31G(d) level of theory. It is found that the N_8 chain could be stable in the boron nitride nanotube confinement. This work could provide a new sight into synthesizing the nitrogen-based high-energy density materials.