| Texto completo | |
| Autor(es): |
Denis, Pablo A.
;
Laranjeira, Jose A. S.
;
Fabris, Guilherme da Silva L.
;
Sambrano, Julio R.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Chemical Physics Letters; v. 836, p. 8-pg., 2023-12-22. |
| Resumo | |
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. (AU) | |
| Processo FAPESP: | 22/03959-6 - Estruturas bidimensionais para armazenamento de energia e sensores de gases: a teoria direcionada a experimentalistas e para a divulgação científica |
| Beneficiário: | Julio Ricardo Sambrano |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| Processo FAPESP: | 22/16509-9 - Simulações computacionais de heteroestruturas baseadas em dicalcogenetos metálicos de transição, MXenos e novos alótropos do carbono |
| Beneficiário: | José Artigas dos Santos Laranjeira |
| Modalidade de apoio: | Bolsas no Brasil - Doutorado |