Abstract
In the present paper, we have done a systematic study of structural and electronic properties of endohedrally doped C-60 with Al and Ga atoms using density functional theory (DFT) with the help of Spanish initiative for electronic simulation with thousands of atoms (SIESTA) package in the generalized gradient approximation (GGA). The parameters calculated are binding energy/dopant atom, vertical ionization potential (VIP), vertical electron affinity (VEA), HOMO-LUMO gap and charge transfer. The stabilized ground state structures of Al-n@C-60 (n = 1-10) and Ga-n@C-60 (n = 1-10) show that a maximum of nine Al or Ga atoms can be encapsulated in C60 without distorting the cage significantly. Mulliken charge analysis shows an electron transfer from the metal dopant to the cage surface, except for Al-n (n = 7-10). The endohedral metal clusters adopt a more compact shape when inside C-60, compared to its free-state configuration and its symmetry. The study of HOMO-LUMO gap reveals that the gap decreases with the increase in number of dopant atoms inside C-60.