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

Pramana

Mojtaba Yaghobi1²  Alireza Adabinezhad¹ 

[1] Science and Research Branch, Islamic Azad University, Mazandaran, Iran$$;Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran$$

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

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 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.

【 授权许可】

Unknown