Projects per year
Abstract
The development of conductive metal-organic frameworks is challenging owing to poor electronic communication between metal clusters and the organic ligands that bridge them. One route to overcoming this bottleneck is to extend the inorganic dimensionality, while using the organic components to provide chemical functionality. Using density functional theory methods, we demonstrate how the properties of the alkaline-earth oxides SrO and BaO are transformed upon formation of porous solids with organic oxygen sources (acetate and trifluoroacetate). The electron affinity is significantly enhanced in the hybrid materials, while the ionization potential can be tuned over a large range with the polarity of the organic moiety. Furthermore, because of their high-vacuum fraction, these materials have dielectric properties suitable for low-κ applications.
Original language | English |
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Pages (from-to) | 7265-7269 |
Number of pages | 5 |
Journal | Inorganic Chemistry |
Volume | 55 |
Issue number | 15 |
Early online date | 7 Jun 2016 |
DOIs | |
Publication status | Published - 1 Aug 2016 |
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Dive into the research topics of 'Frontier orbital engineering of metal-organic frameworks with extended inorganic connectivity: porous alkaline-earth oxides'. Together they form a unique fingerprint.Projects
- 1 Finished
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Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
Walsh, A. (PI)
Engineering and Physical Sciences Research Council
1/02/15 → 31/01/18
Project: Research council