Publications by authors named "Fabiana Machado Ferreira De Araujo"
Article Synopsis
- The search for sustainable material alternatives in materials science emphasizes the unique and tunable properties of metal-organic frameworks (MOFs), achieved by exchanging metal nodes and modifying organic ligands.
- Through computational methods based on density-functional theory, the study investigates how the substitution of scandium in MOFs with aluminum and yttrium influences structural properties and energetic stability.
- Key findings reveal that while metal substitution significantly affects structural properties, ligand functionalization has a moderate impact; however, the linker molecules' termination and the presence of functional groups, like OH and NH, greatly enhance stability and modify electronic properties.
Microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on first-principles calculations and X-ray spectroscopy, we assess the stability and electronic structure of six computationally predicted ScF polymorphs, two of which correspond to experimentally resolved single-crystal phases. In the theoretical analysis based on density functional theory (DFT), we identify similarities among the polymorphs based on their formation energies, charge-density distribution, and electronic properties (band gaps and density of states).
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