A First‐Principles Study of Lithium Adsorption on a Graphene–Fullerene Nanohybrid System

Abstract

Abstract The mechanism of Li adsorption on a graphene–fullerene (graphene–C 60 ) hybrid system has been investigated using density functional theory (DFT). The adsorption energy for Li atoms on the graphene–C 60 hybrid system (−2.285 eV) is found to be higher than that on bare graphene (−1.375 eV), indicating that the Li adsorption on the former system is more stable than on the latter. This is attributed to the high affinity of Li atoms to C 60 and the charge redistribution that occurs after graphene is mixed with C 60 . The electronic properties of the graphene–C 60 system such as band structure, density of states, and charge distribution have been characterized as a function of the number of Li atoms adsorbed in comparison to those of the pure graphene and C 60 . Li adsorption is found to preferentially occur on the C 60 side due to the high adsorption energy of Li on C 60 , which imparts a metallic character to the C 60 in the graphene–C 60 hybrid system.