New 2D nanosheets based on the octa-graphene
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.jssc.2020.121534 http://hdl.handle.net/11449/199192 |
Resumo: | A 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 conditions 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 116.00(N/m)≤Y2D≤308.36(N/m), 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 membranes. |
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New 2D nanosheets based on the octa-grapheneDensity functional theoryElectronic structureOcta-grapheneRamanA 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 conditions 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 116.00(N/m)≤Y2D≤308.36(N/m), 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 membranes.Universidade Estadual PaulistaFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Materials Science and Engineering Postgraduate Program Department of Materials Engineering Federal University of Rio Grande Do NorteModeling and Molecular Simulation Group São Paulo State UniversitySao Paulo State University - UNESP Physics DepartmentModeling and Molecular Simulation Group São Paulo State UniversitySao Paulo State University - UNESP Physics DepartmentFAPESP: 2013/07296–2FAPESP: 2019/08928–9CNPq: 307236/2018–8CNPq: 308548/2014–0CNPq: 310369/2017–7CNPq: 437034/2018–6CNPq: 446126/2014–4CNPq: 482473/2010–0Federal University of Rio Grande Do NorteUniversidade Estadual Paulista (Unesp)Fabris, Guilherme S.L. [UNESP]Paskocimas, Carlos A.Sambrano, Julio R. [UNESP]Paupitz, Ricardo [UNESP]2020-12-12T01:33:13Z2020-12-12T01:33:13Z2020-10-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.jssc.2020.121534Journal of Solid State Chemistry, v. 290.1095-726X0022-4596http://hdl.handle.net/11449/19919210.1016/j.jssc.2020.1215342-s2.0-85088870505Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Solid State Chemistryinfo:eu-repo/semantics/openAccess2021-10-23T04:34:41Zoai:repositorio.unesp.br:11449/199192Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T18:38:42.515445Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.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 Fabris, Guilherme S.L. [UNESP] Density functional theory Electronic structure Octa-graphene 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 |
Fabris, Guilherme S.L. [UNESP] |
author_facet |
Fabris, Guilherme S.L. [UNESP] Paskocimas, Carlos A. Sambrano, Julio R. [UNESP] Paupitz, Ricardo [UNESP] |
author_role |
author |
author2 |
Paskocimas, Carlos A. Sambrano, Julio R. [UNESP] Paupitz, Ricardo [UNESP] |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Federal University of Rio Grande Do Norte Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Fabris, Guilherme S.L. [UNESP] Paskocimas, Carlos A. Sambrano, Julio R. [UNESP] Paupitz, Ricardo [UNESP] |
dc.subject.por.fl_str_mv |
Density functional theory Electronic structure Octa-graphene Raman |
topic |
Density functional theory Electronic structure Octa-graphene Raman |
description |
A 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 conditions 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 116.00(N/m)≤Y2D≤308.36(N/m), 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 membranes. |
publishDate |
2020 |
dc.date.none.fl_str_mv |
2020-12-12T01:33:13Z 2020-12-12T01:33:13Z 2020-10-01 |
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.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.jssc.2020.121534 Journal of Solid State Chemistry, v. 290. 1095-726X 0022-4596 http://hdl.handle.net/11449/199192 10.1016/j.jssc.2020.121534 2-s2.0-85088870505 |
url |
http://dx.doi.org/10.1016/j.jssc.2020.121534 http://hdl.handle.net/11449/199192 |
identifier_str_mv |
Journal of Solid State Chemistry, v. 290. 1095-726X 0022-4596 10.1016/j.jssc.2020.121534 2-s2.0-85088870505 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Solid State Chemistry |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808128959051726848 |