Physisorption to chemisorption transformation of a H_2 molecule on b-doped fullerene C_(59)B

摘要

By first principle calculations we have explored the minimum energy path of H_2 molecule dissociating on the C_(59)B which is a system as stable as C_(60). Our results show that the transformation process from physisorption state (also called nondissociation adsorption state) to the chemisorption state of the H_2 molecule on the C_(59)B surface should cross a transition state. However, the energy barrier of this reaction is very low. Therefore, the dynamics stability of the physisorption state is not high.