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

中国物理B ›› 2016, Vol. 25 ›› Issue (9): 94220-094220.doi: 10.1088/1674-1056/25/9/094220

• ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS • 上一篇下一篇

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

Ali Raoof Toosi, Hamid Reza Shamlouei, Asghar Mohammadi Hesari

Lorestan University, Chemistry Department, Khorram Abad, Iran

收稿日期:2016-02-10 修回日期:2016-05-12 出版日期:2016-09-05 发布日期:2016-09-05
通讯作者: Hamid Reza Shamlouei E-mail:shamlouei.ha@lu.ac.ir

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

Ali Raoof Toosi, Hamid Reza Shamlouei, Asghar Mohammadi Hesari

Lorestan University, Chemistry Department, Khorram Abad, Iran

Received:2016-02-10 Revised:2016-05-12 Online:2016-09-05 Published:2016-09-05
Contact: Hamid Reza Shamlouei E-mail:shamlouei.ha@lu.ac.ir

摘要/Abstract

摘要： 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.

关键词: Be₁₂O₁₂, alkali metal superoxides, hyperpolarizability, DFT calculation

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.

Key words: Be₁₂O₁₂, alkali metal superoxides, hyperpolarizability, DFT calculation

中图分类号: (Other nonlinear optical materials; photorefractive and semiconductor materials)

42.70.Nq

42.70.Mp (Nonlinear optical crystals)

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[J]. 中国物理B, 2016, 25(9): 94220-094220.

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

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

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