Abstract
B12C6N6 is an electron deficient fullerene. This paper investigates hydrogen adsorption and dissociation on two lowest energy isomers of this cluster. The results show that the adsorption of H2 molecule on the cage surface is weak physical adsorption; the adsorption energies are about 0.03 eV. The stable dissociation products are determined and the dissociation processes are traced. Molecular orbital compositions show that strong orbital interaction between the hydrogen and the cluster occurs in the process of dissociation and H2 molecule can be easily dissociated on B12C6N6. We present four dissociation paths. The lowest energy barrier is only 0.35 eV, which means the dissociation can take place at moderate temperatures.
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