| Texto completo | |
| Autor(es): |
Lima, Matheus P.
;
Caturello, Naidel A. M. S.
;
Silva, Juarez L. F. Da
Número total de Autores: 3
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Applied Surface Science; v. 604, p. 10-pg., 2022-08-17. |
| Resumo | |
MoS2 nanoflakes have attracted wide attention due to their outstanding catalytic activity induced by their active zigzag edges. Nanoflakes morphologies dictate their electronic properties, and factors such as size, doping, and interaction with a substrate determines their behavior. Herein, we investigate the role of the Au(111) substrate in the morphology of Mo(10)S(24 )nanoflakes via first-principles density functional theory calculations combined with the k-means clustering algorithm for structure selection. From our initial calculations for gas-phase nanoflakes, we found that asymmetric morphologies are about 2.7 eV lower in energy than the symmetric ones. Thus, we deposited a few nanoflakes on the Au(111) substrate to investigate their effects. Here, we obtain a strong nanoflake/gold interaction ruled by features such as symmetry, roughness, and vertical S-Au stacking. The S-Au interaction is large enough to change the relative energies between the nanoflakes in the gas-phase by more than 2.0 eV, which indicates the relevance of substrate engineering for the nanoflake morphology. (AU) | |
| Processo FAPESP: | 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC |
| Beneficiário: | Juarez Lopes Ferreira da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Equipamentos Multiusuários |
| Processo FAPESP: | 17/11631-2 - CINE: desenvolvimento computacional de materiais utilizando simulações atomísticas, meso-escala, multi-física e inteligência artificial para aplicações energéticas |
| Beneficiário: | Juarez Lopes Ferreira da Silva |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia |