Polarizability and second hyperpolarizability of M@B۲۴N۲۴ cages (M=Li, Na and K)

By applying B۳LYP/۶-۳۱G* time dependent density functional level of theory and sum-over-state (SOS) approach, the static and frequency dependent polarizability and second hyperpolarizability properties of the , , and  cages have been studied. The polarizability and second hyperpolarizability properties of  cage have been studied by considering effects of Li, Na and K atoms encapsulation in the cage. The type and encapsulation of M atom can greatly impress onpolarizabilities and second hyperpolarizabilities values of cage. As, highest peak value of second hyperpolarizabilities for  is about ۲۳ times larger than that of the , and cages. It seems that cages can be used to produce the semiconductors with various band gaps.

کلیدواژه ها:

Ab initio ، B-N Material ، Cage ، Density Functional ، Endoedral ، Sum-over-state