Abstract
Fullerene derivatives have been shown to make contributions in many types of applications. Ab initio investigation of structural and electronic properties of aluminum doped endohedral fullerene has been performed using numerical atomic orbital density functional theory. We have obtained ground state structures for Al-n@C-60 (n = 1-10). Which shows that C-60 molecule can accommodate maximum of nine aluminum atoms, for n > 9 the cage eventually break. Encapsulated large number of aluminum atoms leads to deformation of cage with diameter varies from 7.16 to 7.95. Binding energy/Al atom is found to increase till n = 4 and after that it decreases with the number of Al atoms with a sudden increase for n = 10 due to breakage of C-60 cage and electronic affinity first increases till n = 4 then it decreases up to n = 9 with a sharp increase for n = 10. Ionization potential also first increases and then decreases. Homo-Lumo gap decreases till n = 3 with a sharp increase for n = 4, after that it shows an oscillatory nature. The results obtained are consistent with available theoretical and experimental results. The ab-initio calculations were performed using SIESTA code with generalized gradient approximation (GGA).