A theoretical study on ionic liquid endohedral C540 fullerene

Abstract

The effect of the confinement of ionic liquid (choline benzoate) cluster inside C540 fullerene has been studied through both molecular dynamic and density functional theory simulations. The solvation of the fullerene by the ionic liquid is also analysed and compared with pristine fullerene cages. The mobility of the studied endohedral fullerenes under external electric fields is simulated as a function of the intensity of applied fields. Density functional calculations allowed inferring both the changes in the electronic structure of C540 because of the ionic liquid and the interactions between the molecules forming the ionic liquid inside C540. This is the first available study on endohedral fullerenes with confined ionic liquids published in open literature. More importantly, theoretical simulations carried out in this work could be used both in the prediction of the properties and as a guide to experimentalist for the rational designing of new materials based on ionic liquids confined in fullerenes for specific applications.