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Graphenylene oxide: A new two-dimensional material

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dc.contributor.authorDenis, Pablo A.
dc.contributor.authorLaranjeira, Jose A.S. [UNESP]
dc.contributor.authorda Silva L. Fabris, Guilherme
dc.contributor.authorSambrano, Julio R.
dc.contributor.institutionUDELAR
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.contributor.institutionUniversidade Federal de Pelotas
dc.date.accessioned2025-04-29T20:13:31Z
dc.date.issued2024-02-01
dc.description.abstractWe investigated the oxidation and sulfurization of the graphenylene monolayer. Although this structure is unstable when it is 100 % covered with oxygen, obtaining a stable form of oxidized graphenylene is possible for 50 % of coverage. In this structure, the oxygen atoms are added on alternating sides of the monolayer, adopting an epoxy-like structure. It is stable up to 1635 K and is a minimum on the potential surface energy. It is an insulator with an indirect band gap of 5.3 eV, a value much larger than the band gap of the pristine graphenylene. Its sulfur counterpart is stable up to 1256 K, presenting a smaller indirect band gap of 3.5 eV.en
dc.description.affiliationComputational Nanotechnology DETEMA Facultad de Química UDELAR, CC 1157
dc.description.affiliationModeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP
dc.description.affiliationGraduate Program in Materials Science and Engineering Technological Development Center Universidade Federal de Pelotas, RS
dc.description.affiliationUnespModeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2023.141050
dc.identifier.citationChemical Physics Letters, v. 836.
dc.identifier.dimensionspub.1167134308
dc.identifier.doi10.1016/j.cplett.2023.141050
dc.identifier.issn0009-2614
dc.identifier.issn1873-4448
dc.identifier.lattes6284168579617066
dc.identifier.orcid0000-0003-3739-5061
dc.identifier.orcid0000-0002-5217-7145
dc.identifier.scopus2-s2.0-85180410352
dc.identifier.urihttps://hdl.handle.net/11449/308738
dc.language.isoeng
dc.publisherElsevier
dc.relation.ispartofChemical Physics Letters
dc.rights.accessRightsAcesso abertopt
dc.rights.sourceRightsoa_all
dc.rights.sourceRightsgreen
dc.sourceScopus
dc.sourceDimensions
dc.subject2D materials
dc.subjectCarbon nanomaterials
dc.subjectDensity functional theory
dc.titleGraphenylene oxide: A new two-dimensional materialen
dc.typeArtigopt
dspace.entity.typePublication
relation.isAuthorOfPublicationdcefa47d-4479-4413-99ec-65b3bdec550d
relation.isAuthorOfPublication.latestForDiscoverydcefa47d-4479-4413-99ec-65b3bdec550d

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