Influences of adsorptions of some inorganic molecules on electronic, optical, and thermodynamic properties of Mg<sub>12</sub>O<sub>12</sub> nanocage: A computational approach

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

Hesari Asghar Mohammadi, Shamlouei Hamid Reza^†

(color online) Optimized ground-state geometries of Mg₁₂O₁₂ and, XY_n(e@Mg₁₂O₁₂) (XY_n = BF₃, BF₄, BCl₃, AlF₃, AlCl₃, AlBr₃, BeF₃, GaF₃, GaCl₃, GaBr₃, NO₃, BS₂, BSO, BO₂, F₂, PF₅, PCl₅, ASF₅). , , , , , , , , , , and represent the O, Mg, B, F, Cl, Al, Be, Ga, N, P, and As atoms, respectively.