New 2D nanosheets based on the octa-graphene

Página do item simplificado
dc.contributor.authorFabris, Guilherme S.L. [UNESP]
dc.contributor.authorPaskocimas, Carlos A.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.authorPaupitz, Ricardo [UNESP]
dc.contributor.institutionFederal University of Rio Grande Do Norte
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2020-12-12T01:33:13Z
dc.date.available2020-12-12T01:33:13Z
dc.date.issued2020-10-01
dc.description.abstractA 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.en
dc.description.affiliationMaterials Science and Engineering Postgraduate Program Department of Materials Engineering Federal University of Rio Grande Do Norte
dc.description.affiliationModeling and Molecular Simulation Group São Paulo State University
dc.description.affiliationSao Paulo State University - UNESP Physics Department
dc.description.affiliationUnespModeling and Molecular Simulation Group São Paulo State University
dc.description.affiliationUnespSao Paulo State University - UNESP Physics Department
dc.description.sponsorshipUniversidade Estadual Paulista
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdFAPESP: 2013/07296–2
dc.description.sponsorshipIdFAPESP: 2019/08928–9
dc.description.sponsorshipIdCNPq: 307236/2018–8
dc.description.sponsorshipIdCNPq: 308548/2014–0
dc.description.sponsorshipIdCNPq: 310369/2017–7
dc.description.sponsorshipIdCNPq: 437034/2018–6
dc.description.sponsorshipIdCNPq: 446126/2014–4
dc.description.sponsorshipIdCNPq: 482473/2010–0
dc.identifierhttp://dx.doi.org/10.1016/j.jssc.2020.121534
dc.identifier.citationJournal of Solid State Chemistry, v. 290.
dc.identifier.doi10.1016/j.jssc.2020.121534
dc.identifier.issn1095-726X
dc.identifier.issn0022-4596
dc.identifier.scopus2-s2.0-85088870505
dc.identifier.urihttp://hdl.handle.net/11449/199192
dc.language.isoeng
dc.relation.ispartofJournal of Solid State Chemistry
dc.sourceScopus
dc.subjectDensity functional theory
dc.subjectElectronic structure
dc.subjectOcta-graphene
dc.subjectRaman
dc.titleNew 2D nanosheets based on the octa-grapheneen
dc.typeArtigo

Arquivos

Coleções

Artigos