Theoretical insight into the influence of alkali and alkali earth metals trapping inside carbon-boron-nitride heteronanoclusters on their electro-optical characteristics.

Density functional theory (DFT) calculations have carried out to investigate the nonlinear optical and electronic properties of the carbon-boron-nitride heteronanoclusters with formula by encapsulation with the alkali (Li, Na, K) and alkali earth (Be, Mg, Ca) metals. The results reveal that the encapsulation process induces first hyperpolarezibility of these clusters. Therefore, these clusters interacted with the metals could be introduced as a promising innovative nonlinear optical .carbon-boron-based nanomaterial