Can Organic Ions Dissolve Fullerenes?

TL;DR

This study explores using room-temperature ionic liquids' polarizability to enhance fullerene C60 solubility, combining theoretical and simulation methods to propose a novel solvent design approach.

Contribution

It introduces a new mechanism leveraging ionic liquids' electronic properties to improve fullerene solubility, supported by density functional theory and molecular dynamics simulations.

Findings

Proposed a feasible mechanism for fullerene dissolution in ionic liquids.

Provided qualitative insights into solvent-fullerene interactions.

Suggested potential for designing specialized solvents for nanocarbon materials.

Abstract

Over 150 solvents have been so far probed to dissolve light fullerenes - with quite moderate success. Based on unusual electronic properties of the C60 fullerene and room-temperature ionic liquids (RTILs), we hereby propose to use their mutual polarizability to significantly promote solubility of C60. We report analysis supported by density functional theory with reliable hybrid functional and large-scale molecular dynamics simulations with specifically tuned empirical potential. The analysis suggests a workability of the proposed mechanism and provides qualitatively new insights into obtaining real fullerene solutions. Our preliminary findings open a wide avenue for engineering specific solvents for fullerenes and, possibly, some other nanoscale carbonaceous structures.