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.