New 2D nanosheets based on the octa-graphene

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorFederal University of Rio Grande Do Norte-
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorFabris, Guilherme S.L. [UNESP]-
Autor(es): dc.creatorPaskocimas, Carlos A.-
Autor(es): dc.creatorSambrano, Julio R. [UNESP]-
Autor(es): dc.creatorPaupitz, Ricardo [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:26:42Z-
Data de disponibilização: dc.date.available2022-02-22T00:26:42Z-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-10-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.jssc.2020.121534-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/199192-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/199192-
Descrição: dc.descriptionA 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.-
Descrição: dc.descriptionUniversidade Estadual Paulista-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionMaterials Science and Engineering Postgraduate Program Department of Materials Engineering Federal University of Rio Grande Do Norte-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University-
Descrição: dc.descriptionSao Paulo State University - UNESP Physics Department-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University-
Descrição: dc.descriptionSao Paulo State University - UNESP Physics Department-
Descrição: dc.descriptionFAPESP: 2013/07296–2-
Descrição: dc.descriptionFAPESP: 2019/08928–9-
Descrição: dc.descriptionCNPq: 307236/2018–8-
Descrição: dc.descriptionCNPq: 308548/2014–0-
Descrição: dc.descriptionCNPq: 310369/2017–7-
Descrição: dc.descriptionCNPq: 437034/2018–6-
Descrição: dc.descriptionCNPq: 446126/2014–4-
Descrição: dc.descriptionCNPq: 482473/2010–0-
Idioma: dc.languageen-
Relação: dc.relationJournal of Solid State Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectElectronic structure-
Palavras-chave: dc.subjectOcta-graphene-
Palavras-chave: dc.subjectRaman-
Título: dc.titleNew 2D nanosheets based on the octa-graphene-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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