In the present study, the quantum chemicaldescriptionof structure of C20 to C30 fullerenes was investigated. The effect of localization of central atoms at the center of fullerene structures in the ozone absorption by using B3LYP method with Basis Theoretical investigation of adsorption of gases on fullerenes (c20-c30): The use of encapsulation metal ions such as Li, )a for O3 molecules adsorptions

Set (BS) 6-31G (d) was attributed by Gaussian (09) software by means ofLinux supporting. At first the interaction of ozone molecules at surface of fullerenes, lack of localization of central metallic atoms at the structures center and again with localization of ionic central metallic atoms (X=Li,Na), was evaluated.In following with calculating of interaction energy, stability energy and capsulate energy, optimization of adsorption of ozone molecules in the surface of fullerenes was explored. The obtained data was indicated the interaction energy, stability energy and capsulate energy of doped fullerenes structures with metal centered of ozone was negative in comparison with the virgin fullerenes structures. This negativity is due to the more stability of fullerenes structures doped by ionic metals, finally the adsorption of ozone optimize in these structures. The best adsorption is related to the fullerene C30 encapsulation with Li, Na.

کلیدواژه ها:

fullerene ، ozone ، absorption ، encapsulation ، B3LYP method ، Basis set 6-31G(d) ، structure optimization ، stability energy ، capsulate energy