Electronic Structures of Hydrogen Functionalized Fullerenes: Density Functional Theory (DFT) Study

Functionalized fullerene, graphene, and carbon nanotubes are known as high-performance molecular devices. In this work, the electronic structures and formation mechanism of hydrogen-functionalized fullerene were investigated by means of density functional theory. The mechanism of the addition of a hydrogen atom to the fullerene surface was mainly investigated. Both pure and boron-nitrogen-substituted fullerenes (denoted by C-60 and BNC58, respectively) were examined. We found that the addition of hydrogen atom to B (boron atom) and C (carbon atom) sites of BNC58 proceeded without an activation barrier, whereas the hydrogenation of N (nitrogen atom) sites required activation energy. The electronic states of hydrogen-functionalized C-60 and BNC58 are discussed on the basis of these theoretical results.