| Texto completo | |
| Autor(es): |
Fabris, Guilherme S. L.
;
Galvao, Douglas S.
;
Paupitz, Ricardo
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Physical Chemistry Chemical Physics; v. 26, n. 15, p. 8-pg., 2024-03-21. |
| Resumo | |
In this work, we proposed and investigated the structural and electronic properties of boron-based nanoscrolls (armchair and zigzag) using the DFTB+ method. We also investigated the electroactuation process (injecting and removing charges). A giant electroactuation was observed, but the results show relevant differences between the borophene and carbon nanoscrolls. The molecular dynamics simulations showed that the scrolls are thermally and structurally stable for a large range of temperatures (up to 600 K), and the electroactuation process can be easily tuned and can be entirely reversible for some configurations. DFT-based simulations are used to investigate the possible existence of boron nanoscrolls, which are shown to be thermally stable and to present a giant and reversible electroactuation. (AU) | |
| Processo FAPESP: | 21/14977-2 - Abordagens atomísticas e simulações de transporte estados excitados para novos materiais |
| Beneficiário: | Ricardo Paupitz Barbosa dos Santos |
| Modalidade de apoio: | Bolsas no Exterior - Pesquisa |
| 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 |