New 2D nanosheets based on the octa-graphene

Detalhes bibliográficos
Autor(a) principal: Paskocimas, Carlos Alberto
Data de Publicação: 2020
Outros Autores: Fabris, Guilherme S.L., Sambrano, Julio Ricardo, Paupitz, Ricardo
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/handle/123456789/32005
Resumo: 2022-10
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spelling Paskocimas, Carlos AlbertoFabris, Guilherme S.L.Sambrano, Julio RicardoPaupitz, Ricardo2021-03-26T19:35:53Z2020-10FABRIS, Guilherme S.L.; PASKOCIMAS, Carlos A.; SAMBRANO, Julio R.; PAUPITZ, Ricardo. New 2D nanosheets based on the octa-graphene. Journal of Solid State Chemistry, [S.L.], v. 290, p. 121534-121534, out. 2020. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022459620303649?via%3Dihub. Acesso em: 02 dez. 2020. http://dx.doi.org/10.1016/j.jssc.2020.121534.0022-4596https://repositorio.ufrn.br/handle/123456789/3200510.1016/j.jssc.2020.121534ElsevierAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessOcta-grapheneDensity functional theoryElectronic structureRamanNew 2D nanosheets based on the octa-grapheneinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article2022-10A class of 2D structures based on the architecture of the so called octa-graphene is proposed and theoretically investigated for the first time. The building blocks used to construct these structures are butadienes and linear carbon chains, with alternate single and triple bonds. The density functional theory (DFT) with periodic condi- tions is applied to study the electronic, structural, elastic and vibrational properties. These structures are stable and have interesting mechanical properties, as a large stiffness described by a 2D Young modulus varying within the range 116:00ðN =mÞ Y2D 308:36ðN =mÞ, values in the same order of magnitude of that found for graphene (Y2D 340:0N=m). Another mechanical feature is the 2D Poisson ratio, found to be within the range 0:077 ν2D 0:628, a range of values impossible to cover with 3D materials. For their electronic structures, it was found that these materials are capable of going from metallic (C-based) to large band-gap semiconductors (BN-based) with indirect gap opening Eg 5:49eV. The Raman spectrum for each one of these materials was calculated, revealing their vibration specific signatures that could be used to identify the existence of such materials in experimental studies. Another feature investigated was the interaction of the octagonal nanopores with Li atoms which could be useful for energy storage or gas separation membranesengreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNORIGINALNew2DNanosheets_PASKOCIMAS_2020.pdfNew2DNanosheets_PASKOCIMAS_2020.pdfapplication/pdf2196207https://repositorio.ufrn.br/bitstream/123456789/32005/1/New2DNanosheets_PASKOCIMAS_2020.pdfecae78223d4b46e4ac24fcbe63f1fc94MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/32005/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/32005/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53TEXTNew2DNanosheets_PASKOCIMAS_2020.pdf.txtNew2DNanosheets_PASKOCIMAS_2020.pdf.txtExtracted texttext/plain42221https://repositorio.ufrn.br/bitstream/123456789/32005/4/New2DNanosheets_PASKOCIMAS_2020.pdf.txt6c6d2a2e18806840e579f8dba2d7db3dMD54THUMBNAILNew2DNanosheets_PASKOCIMAS_2020.pdf.jpgNew2DNanosheets_PASKOCIMAS_2020.pdf.jpgGenerated Thumbnailimage/jpeg1680https://repositorio.ufrn.br/bitstream/123456789/32005/5/New2DNanosheets_PASKOCIMAS_2020.pdf.jpg5f2626e00ad5de34a9bed229619913baMD55123456789/320052024-03-19 01:02:47.254oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2024-03-19T04:02:47Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv New 2D nanosheets based on the octa-graphene
title New 2D nanosheets based on the octa-graphene
spellingShingle New 2D nanosheets based on the octa-graphene
Paskocimas, Carlos Alberto
Octa-graphene
Density functional theory
Electronic structure
Raman
title_short New 2D nanosheets based on the octa-graphene
title_full New 2D nanosheets based on the octa-graphene
title_fullStr New 2D nanosheets based on the octa-graphene
title_full_unstemmed New 2D nanosheets based on the octa-graphene
title_sort New 2D nanosheets based on the octa-graphene
author Paskocimas, Carlos Alberto
author_facet Paskocimas, Carlos Alberto
Fabris, Guilherme S.L.
Sambrano, Julio Ricardo
Paupitz, Ricardo
author_role author
author2 Fabris, Guilherme S.L.
Sambrano, Julio Ricardo
Paupitz, Ricardo
author2_role author
author
author
dc.contributor.author.fl_str_mv Paskocimas, Carlos Alberto
Fabris, Guilherme S.L.
Sambrano, Julio Ricardo
Paupitz, Ricardo
dc.subject.por.fl_str_mv Octa-graphene
Density functional theory
Electronic structure
Raman
topic Octa-graphene
Density functional theory
Electronic structure
Raman
description 2022-10
publishDate 2020
dc.date.issued.fl_str_mv 2020-10
dc.date.accessioned.fl_str_mv 2021-03-26T19:35:53Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.citation.fl_str_mv FABRIS, Guilherme S.L.; PASKOCIMAS, Carlos A.; SAMBRANO, Julio R.; PAUPITZ, Ricardo. New 2D nanosheets based on the octa-graphene. Journal of Solid State Chemistry, [S.L.], v. 290, p. 121534-121534, out. 2020. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022459620303649?via%3Dihub. Acesso em: 02 dez. 2020. http://dx.doi.org/10.1016/j.jssc.2020.121534.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/handle/123456789/32005
dc.identifier.issn.none.fl_str_mv 0022-4596
dc.identifier.doi.none.fl_str_mv 10.1016/j.jssc.2020.121534
identifier_str_mv FABRIS, Guilherme S.L.; PASKOCIMAS, Carlos A.; SAMBRANO, Julio R.; PAUPITZ, Ricardo. New 2D nanosheets based on the octa-graphene. Journal of Solid State Chemistry, [S.L.], v. 290, p. 121534-121534, out. 2020. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0022459620303649?via%3Dihub. Acesso em: 02 dez. 2020. http://dx.doi.org/10.1016/j.jssc.2020.121534.
0022-4596
10.1016/j.jssc.2020.121534
url https://repositorio.ufrn.br/handle/123456789/32005
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dc.rights.driver.fl_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
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dc.publisher.none.fl_str_mv Elsevier
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