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- W3198525824 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." @default.
- W3198525824 created "2021-09-13" @default.
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- W3198525824 date "2021-10-01" @default.
- W3198525824 modified "2023-09-27" @default.
- W3198525824 title "Polarizability and second hyperpolarizability of M@B24N24 cages (M=Li, Na and K)" @default.
- W3198525824 hasPublicationYear "2021" @default.
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