Graphenylene oxide: A new two-dimensional material
| dc.contributor.author | Denis, Pablo A. | |
| dc.contributor.author | Laranjeira, Jose A.S. [UNESP] | |
| dc.contributor.author | da Silva L. Fabris, Guilherme | |
| dc.contributor.author | Sambrano, Julio R. [UNESP] | |
| dc.contributor.institution | UDELAR | |
| dc.contributor.institution | Universidade Estadual Paulista (UNESP) | |
| dc.contributor.institution | Universidade Federal de Pelotas | |
| dc.date.accessioned | 2025-04-29T20:13:31Z | |
| dc.date.issued | 2024-02-01 | |
| dc.description.abstract | We 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.affiliation | Computational Nanotechnology DETEMA Facultad de Química UDELAR, CC 1157 | |
| dc.description.affiliation | Modeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP | |
| dc.description.affiliation | Graduate Program in Materials Science and Engineering Technological Development Center Universidade Federal de Pelotas, RS | |
| dc.description.affiliationUnesp | Modeling and Molecular Simulation Group Sao Paulo State University (UNESP), SP | |
| dc.identifier | http://dx.doi.org/10.1016/j.cplett.2023.141050 | |
| dc.identifier.citation | Chemical Physics Letters, v. 836. | |
| dc.identifier.doi | 10.1016/j.cplett.2023.141050 | |
| dc.identifier.issn | 0009-2614 | |
| dc.identifier.scopus | 2-s2.0-85180410352 | |
| dc.identifier.uri | https://hdl.handle.net/11449/308738 | |
| dc.language.iso | eng | |
| dc.relation.ispartof | Chemical Physics Letters | |
| dc.source | Scopus | |
| dc.subject | 2D materials | |
| dc.subject | Carbon nanomaterials | |
| dc.subject | Density functional theory | |
| dc.title | Graphenylene oxide: A new two-dimensional material | en |
| dc.type | Artigo | pt |
| dspace.entity.type | Publication | |
| unesp.author.orcid | 0000-0002-5217-7145[4] |