10.22034/ijnd.2021.681562

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

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  • OICC Author1,
  • Misagheh Ahmadi2,
  1. Unknown
  2. Departments of Physics, Ayatollah Amoli Branch, Islamic Azad University, Amol, Iran.

Published in Issue 2024-02-03

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How to Cite

OICC Author, ., & Ahmadi, M. (2024). Polarizability and second hyperpolarizability of M@B24N24 cages (M=Li, Na and K). International Journal of Nano Dimension, 12(4). https://doi.org/10.22034/ijnd.2021.681562
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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

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