Nonlinear Optical Properties of the M @ C-60 Endohedrals (M = Cs, Li, and Na)

作者：Yaghobi M^*; Koohi A

来源：International Journal of Quantum Chemistry, 2011, 111(1): 148-155.

DOI：10.1002/qua.22418

• endohedral
• fullerene
• Hartree-Fock
• single-excitation configuration interaction
• hyperpolarizability

The Hartree-Fock (HF) approximation and the Single-excitation configuration interaction (single-CI) method are used, with sum-over-state (SOS) approach, in order to determine the static (omega = 0) and frequency dependent linear and non linear optical (NLO) properties of the M @ C-60 endohedrals (M = Cs, Li, and Na). We discuss the effects of displacement, movement direction, and type of atom on the (hyper) polarizability of the M at C-60 endohedrals. A HF-single-CI model yields the (hyper) polarizability magnitudes and spectra, which are in agreement with experiment. Our results indicate that the movement of the atom (M) effect on the NLO spectra of M @ C-60 endohedrals is dramatic. These results may provide new means to design some new types of NLO materials.

• 出版日期2011-1