ArticleInorganic chemistry2024
Impact of Ligand Substitution and Metal Node Exchange in the Electronic Properties of Scandium Terephthalate Frameworks.
Article in Inorganic chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed, 10 citations in OpenAlex.
- Benchmarking Selected Density Functionals and Dispersion Corrections for MOF-5 and Its Derivatives.Journal of chemical theory and computation · 2025Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The search for sustainable alternatives to established materials is a sensitive topic in materials science. Due to their unique structural and physical characteristics, the composition of metal-organic frameworks (MOFs) can be tuned by the exchange of metal nodes and the functionalization of organic ligands, giving rise to a large configurational space. Considering the case of scandium terephthalate MOFs and adopting an automatized computational framework based on density-functional theory, we explore the impact of metal substitution with the earth-abundant isoelectronic elements Al and Y, and ligand functionalization of varying electronegativity. We find that structural properties are strongly impacted by metal ion substitution and only moderately by ligand functionalization. In contrast, the energetic stability, the charge density distribution, and the electronic properties, including the size of the band gap, are primarily affected by the termination of the linker molecules. Functional groups such as OH and NH
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Registered trials
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