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

Different scenarios of M₃O on Be₁₂O₁₂: (a) 3M-H-3O h ring, three M metals sit horizontally on a three O atoms hexagonal ring, (b) 2M-V-2O-h ring, two M metals sit vertically on a two O atoms hexagonal ring, (c) 2M-V-2O-s ring, two M metals sit vertically on a two O atoms square ring.