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Chin. Phys. B, 2016, Vol. 25(9): 094220    DOI: 10.1088/1674-1056/25/9/094220
ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS Prev   Next  

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
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 (Eg) of all configurations were calculated. Generally, the adsorption of alkali metal superoxides on the Be12O12 nanocage causes a decrease of Eg. 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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