| Full text | |
| Author(s): |
Fabris, Guilherme S. L.
;
Galvao, Douglas S.
;
Paupitz, Ricardo
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 26, n. 15, p. 8-pg., 2024-03-21. |
| Abstract | |
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) | |
| FAPESP's process: | 21/14977-2 - Atomistic approaches, transport and excited state simulations for new materials |
| Grantee: | Ricardo Paupitz Barbosa dos Santos |
| Support Opportunities: | Scholarships abroad - Research |
| FAPESP's process: | 13/08293-7 - CCES - Center for Computational Engineering and Sciences |
| Grantee: | Munir Salomao Skaf |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |