| Full text | |
| Author(s): |
Lima, Matheus P.
;
Caturello, Naidel A. M. S.
;
Silva, Juarez L. F. Da
Total Authors: 3
|
| Document type: | Journal article |
| Source: | Applied Surface Science; v. 604, p. 10-pg., 2022-08-17. |
| Abstract | |
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) | |
| FAPESP's process: | 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Multi-user Equipment Program |
| FAPESP's process: | 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |