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

Authors

• Misagheh Ahmadi ¹

• Departments of Physics, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran.

Abstract

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.

Keywords

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