Title of article
Polarizability and second hyperpolarizability of M@B24N24 cages (M=Li, Na and K)
Author/Authors
Yaghobi ، Mojtaba Departments of Physics - Islamic Azad University, Ayatollah Amoli Branch , Ahmadi ، Misagheh Departments of Physics - Islamic Azad University, Ayatollah Amoli Branch
From page
335
To page
342
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 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.
Keywords
Ab initio , B , N Material , Cage , Density Functional , Endoedral , Sum , over , state
Journal title
International Journal of Nano Dimension (IJND)
Journal title
International Journal of Nano Dimension (IJND)
Record number
2667723
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