XANES simulations of diamond-like bidimensional materials.

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorAlbuquerque, Marcelo-
Autor(es): dc.creatorMiwa, Roberto Hiroki-
Autor(es): dc.creatorMatos, Matheus Josué de Souza-
Autor(es): dc.creatorVenezuela, Pedro Paulo de-
Data de aceite: dc.date.accessioned2025-08-21T15:43:18Z-
Data de disponibilização: dc.date.available2025-08-21T15:43:18Z-
Data de envio: dc.date.issued2025-08-14-
Data de envio: dc.date.issued2024-
Fonte completa do material: dc.identifierhttps://www.repositorio.ufop.br/handle/123456789/20853-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S0925963525000202-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.diamond.2025.111963-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1022494-
Descrição: dc.descriptionIn the pursuit of materials that combine properties of both 2D and 3D structures, researchers have synthesized bidimensional materials with diamond-like features through external manipulation and physical-chemical modifications. Various methods have been employed to experimentally characterize these materials as they evolve from bi- or few-layer graphene into the desired sp3 -hybridized structures, using techniques such as electron force microscopy (EFM) and Raman spectroscopy. Herein, we aim to contribute to their characterization by providing a theoretical perspective based on X-ray Absorption Near-Edge Spectroscopy (XANES), a powerful tool for probing the local atomic environment. We conducted K-edge XANES simulations on carbon atoms within these materials and systematically compared the results with those of their precursors – bilayer graphene (BLG) and hexagonal graphite (HG) – as well as cubic and hexagonal diamond structures. Our results indicate that single-covered materials functionalized with hydroxyl or fluorine groups exhibit spin-polarized bands, with π* transition peaks appearing near the Fermi level. Additionally, we identified the specific atoms responsible for this effect. Furthermore, removing the -OH groups from diamondol restored BLG spectral features, confirming that hydroxyl functionalization contributes to system hybridization. To further support experimental efforts, we have also calculated the 1s-core binding energy and work functions for these materials.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Direitos: dc.rightsrestrito-
Palavras-chave: dc.subjectDiamond-like-
Palavras-chave: dc.subject2D materials-
Palavras-chave: dc.subjectXANES-
Palavras-chave: dc.subjectComputational simulations-
Título: dc.titleXANES simulations of diamond-like bidimensional materials.-
Aparece nas coleções:Repositório Institucional - UFOP

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