Hydrogen migration on the C60 fullerene

We investigate the migration barriers, transition states, and optimum migration paths of hydrogen on the C₆₀ fullerene using the ab initio density functional theory. Calculated energy barriers tend to be higher for non-local exchange-correlation functionals. We find that the migration between adsorption sites with the same energy has high migration barriers, and thus the initial stages of the H nucleation requires desorption–adsorption cycles. The migration barrier is reduced near another H adsorbate. The migration may be involved more in the later stages of the regio-selective hydrogenation of C₆₀. We find that the migration barriers are reduced by the presence of hydrogen sources, and the hydrogenating agents in the environment are required in order to reach the regio-selective hydrogenation of the C₆₀ fullerene.