Frontier orbital engineering of metal-organic frameworks with extended inorganic connectivity: porous alkaline-earth oxides

Christopher H. Hendon, Aron Walsh, Mircea Dinca

Research output: Contribution to journalArticle

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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.

LanguageEnglish
Pages7265-7269
Number of pages5
JournalInorganic Chemistry
Volume55
Issue number15
Early online date7 Jun 2016
DOIs
StatusPublished - 1 Aug 2016

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alkaline earth oxides
metal clusters
high vacuum
electron affinity
ionization potentials
Oxides
dielectric properties
acetates
polarity
Metals
Earth (planet)
communication
routes
engineering
density functional theory
Trifluoroacetic Acid
orbitals
Electron affinity
ligands
Ionization potential

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Frontier orbital engineering of metal-organic frameworks with extended inorganic connectivity : porous alkaline-earth oxides. / Hendon, Christopher H.; Walsh, Aron; Dinca, Mircea.

In: Inorganic Chemistry, Vol. 55, No. 15, 01.08.2016, p. 7265-7269.

Research output: Contribution to journalArticle

Hendon, Christopher H. ; Walsh, Aron ; Dinca, Mircea. / Frontier orbital engineering of metal-organic frameworks with extended inorganic connectivity : porous alkaline-earth oxides. In: Inorganic Chemistry. 2016 ; Vol. 55, No. 15. pp. 7265-7269.
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