M@B40 (M = Li, Na, K) serving as a potential promising novel NLO nanomaterial

Abstract

Density functional theory (DFT) calculations have carried out to investigate the nonlinear optical response of the B40 fullerene by interaction with the alkali metals (Li, Na, K). The results reveal that the interacted fullerenes are energetically favorable. The B40 electronic properties are strongly sensitive to the interaction with the alkali metals. Furthermore, the adsorption of the alkali metals over the B40 hexagonal ring remarkably enhances the first hyperpolarizability up to 23111.72a.u. Therefore, the B40 fullerene interacted with the alkali metals could be introduced as a promising innovative nonlinear optical boron-based nanomaterial.