Structural and optical properties of the M@C59X cages (X=N, B and M=Li, Na)

Abstract

Using B3LYP/6-31G* density functional level of theory, the structural and optical properties of the C 60 and M@C 59 X cages have been investigated. Results indicate that the charge on C atoms and band gap of C 60 cage are changed dramatically with the substitution of one B or N atom at one of the C sites and the Li and Na atom encapsulations in the C 60 cage. The Mulliken analyses show that the charge is transferred completely between the alkali atoms and the C 59 X cage. The substitutional and encapsulation doping (SED) reduce the optical gaps of the C 60 cage. Also, the oscillator strengths of the absorption peaks are dependent on dopant types.