| Texto completo | |
| Autor(es): |
Ipaves, Bruno
;
de Oliveira, Raphael B.
;
Fabris, Guilherme da Silva Lopes
;
Batzill, Matthias
;
Galvao, Douglas S.
Número total de Autores: 5
|
| Tipo de documento: | Artigo Científico |
| Fonte: | PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES; v. 175, p. 5-pg., 2026-01-01. |
| Resumo | |
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for optimizing their performance in emerging applications. In this study, we used density functional tight binding (DFTB) simulations to investigate the atomic-scale mechanisms of manganese (Mn) intercalation into NbSe2 bilayers. Our results show that Mn prefers intercalated and embedded positions rather than surface adsorption, as cohesive energy calculations indicate enhanced stability in these configurations. Nudged elastic band (NEB) calculations revealed an energy barrier of 0.68 eV for the migration of Mn into the interlayer, comparable to other substrates, suggesting accessible diffusion pathways. Molecular dynamics (MD) simulations further demonstrated an intercalation concentration-dependent behavior. Mn atoms initially adsorb on the surface and gradually diffuse inward, resulting in an effective intercalation at higher Mn densities before clustering effects emerge. These results provide helpful insights into the diffusion pathways and stability of Mn atoms within NbSe2 bilayers, consistent with experimental observations and offering a deeper understanding of heteroatom intercalation mechanisms in transition metal dichalcogenides. (AU) | |
| Processo FAPESP: | 19/17874-0 - EMU concedido no Proc. 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 Supercomputer |
| Beneficiário: | Munir Salomao Skaf |
| Modalidade de apoio: | Auxílio à Pesquisa - Programa Equipamentos Multiusuários |
| 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 |
| Processo FAPESP: | 24/11016-0 - Explorando novas arquiteturas bidimensionais: Propriedades Estruturais, Mecânicas e Eletrônicas de Sólidos não-van der Waals |
| Beneficiário: | Bruno Bueno Ipaves Nascimento |
| Modalidade de apoio: | Bolsas no Brasil - Programa Fixação de Jovens Doutores |
| Processo FAPESP: | 24/03413-9 - Propriedades Estruturais, Eletrônicas e de Transporte de Nanoestruturas Baseadas nos Grafinos e Grafidinos |
| Beneficiário: | Guilherme da Silva Lopes Fabris |
| Modalidade de apoio: | Bolsas no Brasil - Pós-Doutorado |