OICC Press International Journal of Nano Dimension 2228-5059 12 4 2024 02 03 Polarizability and second hyperpolarizability of M@B24N24 cages (M=Li, Na and K) 10.22034/ijnd.2021.681562 EN OICC Author Unknown Misagheh Ahmadi Departments of Physics, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran. Journal Article 2024 02 03 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 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 23 times larger than that of the , and cages. It seems that cages can be used to produce the semiconductors with various band gaps.