Armchair shaped polymeric nitrogen N8 chains confined in h-BN matrix at ambient conditions: stability and vibration analysis. Issue 51 (23rd September 2019)

• Record Type: Journal Article
• Authors: Liu, Shuang; Liu, Bo; Yao, Zhen; Liu, Shijie; Shi, Xuhan; Niu, Shifeng; Liu, Bingbing
• Is Part Of: RSC advances. Volume 9:Issue 51(2019)
• Page Start: 29987
• Page End: 29992
• Publication Date: 2019-09-23
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c9ra02947h
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : Armchair shaped polymeric nitrogen N8 chains confined in h-BN matrix is stable at ambient conditions. Abstract : A new hybrid material comprising of armchair shaped polymeric nitrogen chains (N8 ) encapsulated in h-BN matrix is proposed and studied through ab initio calculations. Interestingly, the theoretical results demonstrate that N8 chains, confined in h-BN matrix, are effectively stabilized at ambient pressure and room temperature. Moreover, N8 chains can dissociate and release energy at a much milder temperature of 600 K. The confined polymer N8 unit needs to absorb 0.68 eV energy to span the decomposition energy barrier before decomposing. Further research shows that the charge transfer between N8 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 N8 chain and h-BN layer.