Influence of alkali metal superoxides on structure, electronic, and optical properties of Be<sub>12</sub>O<sub>12</sub> nanocage: Density functional theory study

Influence of alkali metal superoxides on structure, electronic, and optical properties of Be₁₂O₁₂ nanocage: Density functional theory study

Raoof Toosi Ali, Reza Shamlouei Hamid^†,, Mohammadi Hesari Asghar

The structures and the total density of states of the Be₁₂O₁₂ nanocluster beside Li₃O super alkali metal after optimization at the B3LYP/6-311+g(d) level: (a) 3Li-H-3O h ring, (b) 2Li-V-2O-h ring, (c) 2Li-V-2O-s ring.