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Frontier orbitals and quasiparticle energy levels in ionic liquids

Kahk, J. M., Kuusik, I., Kisand, V., Lovelock, K. R.J. and Lischner, J. (2020) Frontier orbitals and quasiparticle energy levels in ionic liquids. npj Computational Materials, 6 (1). 148. ISSN 2057-3960

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To link to this item DOI: 10.1038/s41524-020-00413-4


Ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize interfacial barriers, reactivity and stability with respect to electron injection and removal. In this work, we calculate quasiparticle energy levels of ionic liquids using first-principles many-body perturbation theory within the GW approximation and compare our results to various mean-field approaches, including semilocal and hybrid density-functional theory and Hartree–Fock. We find that the mean-field results depend qualitatively and quantitatively on the treatment of exchange–correlation effects, while GW calculations produce results that are in excellent agreement with experimental photoelectron spectra of gas phase ion pairs and ionic liquids. These results establish the GW approach as a valuable tool for understanding the electronic structures of ionic liquids.

Item Type:Article
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:93445
Publisher:Nature Research


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