Armchair shaped polymeric nitrogen N 8 chains confined in h-BN matrix at ambient conditions: stability and vibration analysis.

A new hybrid material comprising of armchair shaped polymeric nitrogen chains (N 8 ) encapsulated in h-BN matrix is proposed and studied through ab initio calculations. Interestingly, the theoretical results demonstrate that N 8 chains, confined in h-BN matrix, are effectively stabilized at ambient pressure and room temperature. Moreover, N 8 chains can dissociate and release energy at a much milder temperature of 600 K. The confined polymer N 8 unit needs to absorb 0.68 eV energy to span the decomposition energy barrier before decomposing. Further research shows that the charge transfer between N 8 chain and h-BN layer is the stabilizing mechanism of this new hybrid material. And the low dissociation temperature is due to a much smaller amount of charge transfer compared to other confined systems in previous reports. The IR and Raman vibrational analyses suggest that host-guest interactions in the hybrid material influence the vibration modes of both the confined N 8 chain and h-BN layer.