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The effect of alkali metal superoxides M_3O(M = Li,Na,K) on the electronic and optical properties of a Be_(12)O_(12) nanocage was studied by density functional theory(DFT) and time-dependent density functional theory(TD-DFT).The energy gaps(Eg) of all configurations were calculated.Generally,the adsorption of alkali metal superoxides on the Be_(12)O_(12) nanocage causes a decrease of Eg.Electric dipole moment μ,polarizability α,and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be_(12)O_(12) increases its polarizability.It was found that the absorption of M_3 O on Be_(12)O_(12) nanocluster improves its nonlinear optical properties.The highest first hyperpolarizability(β≈ 214000 a.u.) is obtained in the K_3O–Be_(12)O_(12)nanocluster.The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the structure that has a lower transition energy.
The effect of alkali metal superoxides M_3O (M = Li, Na, K) on the electronic and optical properties of a Be 12 (12) nanocage was studied by density functional theory (DFT) and time-dependent density functional theory The energy gaps (Eg) of all the mixtures were calculated. Generally, the adsorption of alkali metal superoxides on the Be 12 (12) O 12 nanocage causes a decrease of Eg. Electric dipole moment μ, polarizability α, and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be_ (12) O_ (12) increases its polarizability. It was found that the absorption of M_3 O on Be_ (12) O_ (12) nanocluster improves its nonlinear optical properties. The highest first hyperpolarizability (β≈214000 au) is obtained in the K_3O-Be_ (12) O_ (12) nanocluster.The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the struct ure that has a lower transition energy.