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

International Journal of Nano Dimension

مقاله 3، دوره 12، شماره 4، دی 2021، صفحه 335-342   

نوع مقاله: Reasearch Paper

شناسه دیجیتال (DOI): 10.22034/ijnd.2021.681562

نویسندگان

Mojtaba Yaghobi^* ؛ Misagheh Ahmadi

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

چکیده

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.

کلیدواژه‌ها

ab initio؛ B-N Material؛ Cage؛ Density Functional؛ Endoedral؛ Sum-over-state

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