Theoretical Investigation of Inner and Outer Surface Interaction of H2 and Cl2 Adsorption with C20 (cage) Fullerene

Abstract

In this research, the structure of C20 cage fullerene which has carbon-bound to H2 atoms is designed and quantum computations is conducted through using density function theory (DFT) at the level of B3LYP and basis set of 6-31G. By modeling the structure of H2@ C20, H2 adsorption on the H2@C20 surface at angles of 90 and 180 degrees is the appropriate optimized location for adsorption. To study the type of gas interaction with surface, and changes of electronic properties of fullerenes, the AIM calculations are performed. Therefore, the results show that the binding power of exterior hydrogen (H23-H24) is stronger than interior hydrogen (H21-H22) in H2@C20, H2@C20-H2-90o, H2@C20 -H2-180o molecules. Also, the results are obtained from the chlorine adsorption in the surface structure of H2@C20-90o and 180o and compared with H2. The results about chlorine show that the joint power of exterior chlorine is stronger than interior hydrogen in the H2@C20-H2-90o and H2@C20-H2-180o molecules. Also, the comparison of the joint power of exterior chlorine for these molecules shows that the binding power of H2@C20-Cl2-180o is stronger than H2@C20-Cl2-90o.