Graphenylene oxide: A new two-dimensional material

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUDELAR-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversidade Federal de Pelotas-
Autor(es): dc.creatorDenis, Pablo A.-
Autor(es): dc.creatorLaranjeira, Jose A.S.-
Autor(es): dc.creatorda Silva L. Fabris, Guilherme-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T17:55:02Z-
Data de disponibilização: dc.date.available2025-08-21T17:55:02Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-01-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2023.141050-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/308738-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/308738-
Descrição: dc.descriptionWe 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.-
Descrição: dc.descriptionComputational Nanotechnology DETEMA Facultad de Química UDELAR, CC 1157-
Descrição: dc.descriptionModeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP-
Descrição: dc.descriptionGraduate Program in Materials Science and Engineering Technological Development Center Universidade Federal de Pelotas, RS-
Descrição: dc.descriptionModeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP-
Idioma: dc.languageen-
Relação: dc.relationChemical Physics Letters-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subject2D materials-
Palavras-chave: dc.subjectCarbon nanomaterials-
Palavras-chave: dc.subjectDensity functional theory-
Título: dc.titleGraphenylene oxide: A new two-dimensional material-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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