| Texto completo | |
| Autor(es): |
Solis, Daniel
;
Woellner, Cristiano
;
Borges, Daiane D.
;
Galvao, Douglas S.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | RS ADVANCE; v. 2, n. 2, p. 6-pg., 2017-01-01. |
| Resumo | |
Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp(2) and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (alpha, beta, and delta types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions. (AU) | |
| Processo FAPESP: | 16/12340-9 - Propriedades Estruturais e Mecânicas de Espumas Baseadas no Carbono |
| Beneficiário: | Cristiano Francisco Woellner |
| Modalidade de apoio: | Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado |
| Processo FAPESP: | 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs |