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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...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9072106/ https://www.ncbi.nlm.nih.gov/pubmed/35531505 http://dx.doi.org/10.1039/c9ra02947h |
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author | Liu, Shuang Liu, Bo Yao, Zhen Liu, Shijie Shi, Xuhan Niu, Shifeng Liu, Bingbing |
author_facet | Liu, Shuang Liu, Bo Yao, Zhen Liu, Shijie Shi, Xuhan Niu, Shifeng Liu, Bingbing |
author_sort | Liu, Shuang |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-9072106 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90721062022-05-06 Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis Liu, Shuang Liu, Bo Yao, Zhen Liu, Shijie Shi, Xuhan Niu, Shifeng Liu, Bingbing RSC Adv Chemistry 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. The Royal Society of Chemistry 2019-09-23 /pmc/articles/PMC9072106/ /pubmed/35531505 http://dx.doi.org/10.1039/c9ra02947h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Liu, Shuang Liu, Bo Yao, Zhen Liu, Shijie Shi, Xuhan Niu, Shifeng Liu, Bingbing Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis |
title | Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis |
title_full | Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis |
title_fullStr | Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis |
title_full_unstemmed | Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis |
title_short | Armchair shaped polymeric nitrogen N(8) chains confined in h-BN matrix at ambient conditions: stability and vibration analysis |
title_sort | armchair shaped polymeric nitrogen n(8) chains confined in h-bn matrix at ambient conditions: stability and vibration analysis |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9072106/ https://www.ncbi.nlm.nih.gov/pubmed/35531505 http://dx.doi.org/10.1039/c9ra02947h |
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