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Chin. Phys. B, 2018, Vol. 27(8): 084210    DOI: 10.1088/1674-1056/27/8/084210
ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS Prev   Next  

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
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.
Keywords:  Mg12O12      polarizability      hyperpolarizability      binding energy      nanocage      DFT calculation  
Received:  02 February 2018      Revised:  14 March 2018      Published:  05 August 2018
PACS:  42.70.Mp (Nonlinear optical crystals)  
Corresponding Authors:  Hamid Reza Shamlouei     E-mail:  shamlouei.ha@lu.ac.ir

Cite this article: 

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 2018 Chin. Phys. B 27 084210

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