Interaction of methyl radical (CH3) with C60 fullerene: Density functional theory (DFT) study

Abstract

AbstractThe addition reaction of methyl radical (CH3) to fullerene (C60) surface has been investigated by means of density functional theory (DFT) method. The DFT calculation showed that the CH3 radical binds directly to the carbon atom of C60 and a strong C‐C single bond is formed. The binding energy of CH3 to C60was calculated to be 35.1 kcal/mol at the CAM‐B3LYP/6‐311G(d,p) level. The potential energy curve plotted as a function of a distance of CH3 from the C60 surface showed that the CH3 radical can approach to the carbon atom with very low activation barrier: the barrier height was calculated to be 2.8 kcal/mol. The electronic states of CH3‐C60 complex were discussed on the basis of theoretical results. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)