Structural and optical properties of the endohedral complex Li@C60

The lithium atom effect on the optical and structural properties of the Li@C60 molecule are investigated using PPP (Pariser-Parr-Pople) and SSH (Su-Schrieffer-Heeger) models. In addition the movement of lithium atom effect on mentioned properties of Li@C60 is calculated using the HF-CI-SOS (Sum-Over-State) and SSH methods. Our calculations indicated that the Na atom effect on the (first) polarizability and the bonds length of C60 is dramatic. This study proposes such a novel way to synthesize and design new NLO materials by using the alkali atom