Insight into the stabilization mechanism of imidazole-based ionic liquids at the interface of the carbon nanotubes: A computational study

•Types of cations, anions and CNTs effect on the interfacial structures of imidazolium-based ILs have been studied.•Imidazolium cations display two different orientations (parallel and perpendicular) on the CNTs surface.•Imidazolium cations paralleling to the CNTs surface are thermodynamically much more stable than perpendicular cations.•Interactions between imidazolium-based ILs and CNTs are studied by IR spectra, IRI and SAPT analysis.