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http://www.repositorio.ufop.br/jspui/handle/123456789/12596
Title: | Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges. |
Authors: | Gonçalves, Juliana Aparecida Batista, Ronaldo Junio Campos Tromer, Raphael Matozo Azevedo, Sérgio André Fontes |
Keywords: | Boron nitride Nano-structure |
Issue Date: | 2019 |
Citation: | GONÇALVES, J. A. et al. Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges. Chemical Physics Letters, v. 727, p. 126-132, jul. 2019. Disponível em: <https://www.sciencedirect.com/science/article/abs/pii/S000926141930332X>. Acesso em: 03 jul. 2020. |
Abstract: | Energetics and electronic properties of three-layered hBN nanoribbons, with reconstructed edges, were investigated, using density functional theory. Such edges present lines of pentagonal and heptagonal rings, where homopolar B-B and N-N bonds exist. The homopolar bonds and their distribution, determine the energetic stability of hBN nanoribbons. The structures with the lowest amount of homopolar bonds presents a value of formation energy smaller than the single hBN layer, which suggests that such kind of reconstruction may indeed occur in real three-layered hBN systems. In addition, our results suggest that reconstructed edges on hBN nanoribbons are more stable than their carbon counterparts. |
URI: | http://www.repositorio.ufop.br/handle/123456789/12596 |
metadata.dc.identifier.uri2: | https://www.sciencedirect.com/science/article/abs/pii/S000926141930332X |
metadata.dc.identifier.doi: | https://doi.org/10.1016/j.cplett.2019.04.057 |
ISSN: | 0009-2614 |
Appears in Collections: | DEFIS - Artigos publicados em periódicos |
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File | Description | Size | Format | |
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ARTIGO_StudyStabilityElectronic.pdf Restricted Access | 2,39 MB | Adobe PDF | View/Open |
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