Abstract
The electronic and non-linear optical (NLO) properties of alkaline earth metals (Be, Mg, Ca) doped Be12O12 and Mg12O12 nanocages were investigated. For each nanocage, both endo-as well as exo-hedral doping of alkaline earth metals were studied. Interaction energies and geometric parameters were calculated to understand the stability and structure of Be12O12 and Mg12O12 nanocages. Exohedral doping was favored (exothermic) over the endohedral (endothermic) doping, as reflected by counterpoise corrected energy values. The HOMO-LUMO gaps were effectively lowered for all doped Be12O12 and Mg12O12 nanocages. The first hyperpolarizability was significantly enhanced (compared to pure nanocage) by alkaline earth metals doping on Be12O12 and Mg12O12 nanocages. The maximum value of hyperpolarizability (4.72 × 104 au) was observed for calcium encapsulated Mg12O12 (endo-Ca@Mg12O12) nanocage. Two-level model was used to rationalize the trend of first hyperpolarizability (βo) values. Βvec. of all the complexes was in good agreement with the βo.
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