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) Plots of the densities of states for 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, and ASF₅). The red curve denotes the total DOS spectrum (scaled by 0.5), the blue curve represents the alpha DOS spectrum, and the green curve refers to the beta DOS spectrum. E_g is the energy gap.