DFT study on nonlinear optical properties of lithium-doped corannulene

The effects of lithium doping on the nonlinear optical properties of new electrodes (lithium-doped corannulene) were investigated in detail. Nine dynamically stable geometries of Li (n) -C20H10 (n=1, 2) are predicted by B3LYP/6-31G(d,p). Among these nine structures, the largest first static hyperpolarizability (beta (0)) is computed to be 15314 au, which is dramatically larger than the beta (0) value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.