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

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.