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

[摘要] Using B3LYP/6-31G* density functional level of theory, the structural and optical properties of the C60 and M@C59X cages have been investigated. Results indicate that the charge on C atoms and band gap of C60 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 C60 cage. The Mulliken analyses show that the charge is transferred completely between the alkali atoms and the C59X cage. The substitutional and encapsulation doping (SED) reduce the optical gaps of the C60 cage. Also, the oscillator strengths of the absorption peaks are dependent on dopant types.

[学科分类] 物理（综合）

[关键词] Calorimeter;scintillator;multi-pixel photon counter;wavelength-shifting fiber.