నైరూప్య

Density Functional Theory Calculations of the Effect of Oxygen Atoms on the Electronic Properties of Fullerene C60 Molecule

Fatin Fadhel Mahmood

Present work deals with the electronic properties of fullerene C60 cage and it is adducts. B3LYPDFT hybrid functional was employed with 6-31G basis sets to study the effect of the oxygen atoms added on the electronic properties of fullerene C60 cage molecule. The electronic properties are calculated depending on Koopman,s method. The results showed that the addition of oxygen atoms reduces the energy gap, but it is independent on the increasing of the added atoms. The new fullerenes have high activity to interact with the surrounding species.