The influence of the Li2 interaction with pristine and halogenated B10H14on their electronic and nonlinear optical properties

In this study the influence of Li2 interaction with pristine and halogenated decaborane(B10H14) derivatives on their electronic and optical properties are investigated through DFTcalculations. For this purpose, all structures are fully optimized at B3LYP/6-311++G** levelof theory and different properties such as energy gap, polarizability and hyperpolarizabilityare calculated for the relaxed geometries. The results could be valuable for designing novelboron-based electro-optical devices