Assessment of alkali and alkaline earth metals doped cubanes as highperformance nonlinear optical materials by first-principles study

Novel organic materials have played a tremendous role in developing high-performance nonlinear optical materials. Herein, the geometric, electronic and nonlinear optical properties of designed alkali (Li, Na, and K) and alkaline earth metals (Be, Mg, and Ca) doped cubane (C8H8) complexes have been explored by using density functional theory.