Electronic states of alkyl-radical-functionalized C20 fullerene using density functional theory

Abstract

The structures and electronic states of alkyl-radical-functionalized C20 fullerenes (denoted by C20–R) have been investigated using density functional theory (DFT). The different alkyl radicals investigated were methyl, ethyl, propyl, and butyl radicals. The DFT calculation indicated that the alkyl radical binds to the carbon atom of C20 in the on-top site, thus forming a strong C–C single bond. The binding energies of the alkyl radicals to C20 were calculated to be 83.9–86.6 kcal/mol at the CAM-B3LYP/6-311G(d,p) level. The electronic states of the C20–R complex are discussed on the basis of the theoretical results.