Theoretical Study on the Enhancement of Nonlinear Optical and Electronic Responses of Sumanene through Interaction with Alkali Metals (Li, Na, and K)

Sumanene molecule with highly symmetric (C3V) is polycyclic aromatic hydrocarbons. In this work, we report a quantum chemical calculation on the considered complexes, which were obtained by sumanene decorated with alkali metals (Li, Na, and K). Interestingly, the adsorption alkali metals by sumanene molecule lead to reduction Eg gap because of high energy levels which are formed under influence of interactions with alkali metals. The results indicate that the effect of alkali metals adsorption by sumanene is to greatly increase the β0 value. Among the obtained complexes, the largest first hyperpolarizability (β0) of the sumanene@Na and sumanene@K complexes were 2336323 au and 2904321 au, respectively.