Influence of alkali metal superoxides on structure, electronic, and optical properties of Be12O12 nanocage: Density functional theory study

doi:10.1088/1674-1056/25/9/094220

Abstract The effect of alkali metal superoxides M₃O (M = Li, Na, K) on the electronic and optical properties of a Be₁₂O₁₂ nanocage was studied by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The energy gaps (E_g) of all configurations were calculated. Generally, the adsorption of alkali metal superoxides on the Be₁₂O₁₂ nanocage causes a decrease of E_g. Electric dipole moment μ, polarizability α, and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be₁₂O₁₂ increases its polarizability. It was found that the absorption of M₃O on Be₁₂O₁₂ nanocluster improves its nonlinear optical properties. The highest first hyperpolarizability (β ≈ 214000 a.u.) is obtained in the K₃O-Be₁₂O₁₂ nanocluster. The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the structure that has a lower transition energy.

Keywords: Be₁₂O₁₂ alkali metal superoxides hyperpolarizability DFT calculation

Received: 10 February 2016
Revised: 12 May 2016
Accepted manuscript online:

PACS:	42.70.Nq	(Other nonlinear optical materials; photorefractive and semiconductor materials)
	42.70.Mp	(Nonlinear optical crystals)

Corresponding Authors: Hamid Reza Shamlouei
E-mail: shamlouei.ha@lu.ac.ir

Cite this article:

Ali Raoof Toosi, Hamid Reza Shamlouei, Asghar Mohammadi Hesari Influence of alkali metal superoxides on structure, electronic, and optical properties of Be₁₂O₁₂ nanocage: Density functional theory study 2016 Chin. Phys. B 25 094220

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Influence of alkali metal superoxides on structure, electronic, and optical properties of Be12O12 nanocage: Density functional theory study

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Influence of alkali metal superoxides on structure, electronic, and optical properties of Be₁₂O₁₂ nanocage: Density functional theory study