The influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties: A theoretical study

• Narrowing HLG of Be12O12 and Mg12O12 nanoclusters by interaction with alkali atoms.
• Encapsulation of Li in the Mg12O12 nanoclusters induce NLO response.
• Adsorption of alkali metals on Be12O12 and Mg12O12 nanoclusters are energetically favorable and enhance remarkable NLO response.

Density functional theory (DFT) calculations have been carried out to study the influence of alkali metals (Li, Na and K) interaction with Be12O12 and Mg12O12 nanoclusters on their structural, electronic and nonlinear optical properties. The interaction of Li, Na and K atoms is found to be remarkably narrowed the HOMO–LUMO gaps of the considered clusters. The electronic properties of these clusters are strongly sensitive to interaction with the alkali metals. Moreover, the encapsulation of alkali metals inside of the considered clusters slightly enhances their hyperpolarizabilities with one exception. The encapsulation of Li atom inside of the Mg12O12 nanocluster is energetically favorable and leads to a large hyperpolarizability. Furthermore, the adsorption of the alkali metals on the surface of the considered nanoclusters is investigated. The alkali metals adsorption on the surfaces of the clusters is energetically favorable and causes extremely large nonlinear optical (NLO) response in comparison to encapsulated forms. Therefore, the interaction of alkali metals with Be12O12 and Mg12O12 nanoclusters plays an important role in tuning their electronic and nonlinear optical properties. This work theoretically devises novel multifunctional inorganic metal oxide-based nanostructures via interaction with alkali atoms, which could be promoted their potential applications in electronic devices and high-performance NLO materials.

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