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Issue 4, 2017
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π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces

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Abstract

The interfacial structure of room temperature ionic liquids (RTILs) controls many of the unique properties of RTILs, such as the high capacitance of RTILs and the efficiency of charge transport between RTILs and electrodes. RTILs have been experimentally shown to exhibit interfacial molecular layering structures over a 10 Å length scale. However, the driving force behind the formation of these layered structures has not been resolved. Here, we report ab initio molecular dynamics simulations of imidazolium RTIL/air and RTIL/graphene interfaces along with force field molecular dynamics simulations. We find that the π+–π+ interaction of imidazolium cations enhances the layering structure of RTILs, despite the electrostatic repulsion. The length scales of the molecular layering at the RTIL/air and RTIL/graphene interfaces are very similar, manifesting the limited effect of the substrate on the interfacial organization of RTILs.

Graphical abstract: π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces

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Publication details

The article was received on 14 Oct 2016, accepted on 18 Dec 2016 and first published on 19 Dec 2016


Article type: Paper
DOI: 10.1039/C6CP07034E
Citation: Phys. Chem. Chem. Phys., 2017,19, 2850-2856
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    π+–π+ stacking of imidazolium cations enhances molecular layering of room temperature ionic liquids at their interfaces

    F. Tang, T. Ohto, T. Hasegawa, M. Bonn and Y. Nagata, Phys. Chem. Chem. Phys., 2017, 19, 2850
    DOI: 10.1039/C6CP07034E

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