Abstract
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.
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