DFT study of endohedral and adsorbed alkali metals effects on electronic properties and NLO of Zn12O12 nanocluster

In present study the influence of alkali metals inside the Zn12O12 nanocluster as well as on its surface wasstudied by DFT method. It was shown that in presence of alkali atoms the Eg was narrowed but the alkaliatoms in center of nanocage have larger influence in comparison to the alkali atoms placed on the surfaceof nanocage. It was demonstrated that encapsulating the alkali atoms inside the Zn12O12 nanocluster hadno considerable effect on their polarizability and first hyperpolarizability. On the other hand putting thealkali atoms on the surface of Zn12O12 nanocluster leads to an extremely large enhancement inpolarizability and first hyperpolarizability value. Especially the value of ≈ 88000 a.u. was obtained for firsthyperpolarizability of the Zn12O12 nanocluster with K atom on its surface. It seems that Zn12O12nanocluster with K atom among the considered alkali metals had considerable NLO response.

Keywords:

Zn12O12 nanocluster , alkali metal , NLO , DFT , first Hyperpolarizability