Polarizability and second hyperpolarizability of M@B24N24 cages (M=Li, Na and K)

By applying B3LYP/6-31G* time dependent density functional level of theory and sum-over-state (SOS) approach, the static and frequency dependent polarizability and second hyperpolarizability properties of theb24n24,li@B24N24,Na@B24N24 AND K@B24N24  cages have been studied. The polarizability and second hyperpolarizability properties of B24N24  cage have been studied by considering effects of Li, Na and K atoms encapsulation in the B24N24 cage. The type and encapsulation of M atom can greatly impress onpolarizabilities and second hyperpolarizabilities values of B24N24 cage. As, highest peak value of second hyperpolarizabilities for K @ B24N24 is about 23 times larger than that of the ,B24N24, Li@B24N24 and Na@B24N24 cages. It seems that M@B24N24 cages can be used to produce the semiconductors with various band gaps.