Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg12O12 nanocage: A computational approach

doi:10.1088/1674-1056/27/8/084210

中国物理B ›› 2018, Vol. 27 ›› Issue (8): 84210-084210.doi: 10.1088/1674-1056/27/8/084210

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

Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg₁₂O₁₂ nanocage: A computational approach

Asghar Mohammadi Hesari, Hamid Reza Shamlouei

Chemistry Department, Lorestan University, Khorram Abad, Lorestan, Iran

收稿日期:2018-02-02 修回日期:2018-03-14 出版日期:2018-08-05 发布日期:2018-08-05
通讯作者: Hamid Reza Shamlouei E-mail:shamlouei.ha@lu.ac.ir

Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg₁₂O₁₂ nanocage: A computational approach

Asghar Mohammadi Hesari, Hamid Reza Shamlouei

Chemistry Department, Lorestan University, Khorram Abad, Lorestan, Iran

Received:2018-02-02 Revised:2018-03-14 Online:2018-08-05 Published:2018-08-05
Contact: Hamid Reza Shamlouei E-mail:shamlouei.ha@lu.ac.ir

摘要/Abstract

摘要： According to density functional theory, we investigate the effects of BF₃, BF₄, BCl₃, AlF₃, AlCl₃, AlBr₃, BeF₃, GaF₃, GaCl₃, GaBr₃, NO₃, BS₂, BSO, BO₂, F₂, PF₅, PCl₅, and ASF₅ molecules on the geometric, electronic, linear, and nonlinear optical properties of an Mg₁₂O₁₂ nanocage. The thermodynamic stability and feasibility of the adsorption process are investigated by analyzing the free energy. It is shown that the adsorptions of almost all molecules on the Mg₁₂O₁₂ surface are exothermic. The calculations of the polarizability of these nanoclusters show that among the studied molecules, BeF₃ has the largest influence on the polarizability value (α≈315 a.u., the unit a.u. is short for atomic unit). The static first hyperpolarizability (β₀) value is increased in the presence of these superhalogens. This increase is greatest for BeF₃ and BF₄ of which the highest value of the first hyperpolarizability (β₀≈5775 a.u.) is related to a BeF₃_c(e@Mg₁₂O₁₂) nanocluster. The adsorption position is a key to estimating the value of increasing the first hyperpolarizability.

关键词: Mg₁₂O₁₂, polarizability, hyperpolarizability, binding energy, nanocage, DFT calculation

Abstract: According to density functional theory, we investigate the effects of BF₃, BF₄, BCl₃, AlF₃, AlCl₃, AlBr₃, BeF₃, GaF₃, GaCl₃, GaBr₃, NO₃, BS₂, BSO, BO₂, F₂, PF₅, PCl₅, and ASF₅ molecules on the geometric, electronic, linear, and nonlinear optical properties of an Mg₁₂O₁₂ nanocage. The thermodynamic stability and feasibility of the adsorption process are investigated by analyzing the free energy. It is shown that the adsorptions of almost all molecules on the Mg₁₂O₁₂ surface are exothermic. The calculations of the polarizability of these nanoclusters show that among the studied molecules, BeF₃ has the largest influence on the polarizability value (α≈315 a.u., the unit a.u. is short for atomic unit). The static first hyperpolarizability (β₀) value is increased in the presence of these superhalogens. This increase is greatest for BeF₃ and BF₄ of which the highest value of the first hyperpolarizability (β₀≈5775 a.u.) is related to a BeF₃_c(e@Mg₁₂O₁₂) nanocluster. The adsorption position is a key to estimating the value of increasing the first hyperpolarizability.

Key words: Mg₁₂O₁₂, polarizability, hyperpolarizability, binding energy, nanocage, DFT calculation

中图分类号: (Nonlinear optical crystals)

42.70.Mp

Asghar Mohammadi Hesari, Hamid Reza Shamlouei. Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg₁₂O₁₂ nanocage: A computational approach[J]. 中国物理B, 2018, 27(8): 84210-084210.

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Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg₁₂O₁₂ nanocage: A computational approach

Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg₁₂O₁₂ nanocage: A computational approach

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