Abstract
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 (β 0) is computed to be 15314 au, which is dramatically larger than the β 0 value of 74 au for C20H10, indicating that Li doping plays an important role in elevating the first hyperpolarizability of corannulene.
Highlights
Theoretical method and computational detailsAll calculations were performed using the Gaussian 03 [36] package and all structures were optimized using Becke’s three-parameter hybrid functional combined with the Lee, Yang, and Parr (LYP) correlation functional (B3LYP)
The effects of lithium doping on the nonlinear optical properties of new electrodes were investigated in detail
A number of fascinating nonlinear optical (NLO) materials with Lidoped complexes have recently been reported [19–26]. These Li-doped complexes have shown a significantly large NLO response, and the valence electrons of the Li atoms play a crucial role in elevating the NLO value of these compounds
Summary
All calculations were performed using the Gaussian 03 [36] package and all structures were optimized using Becke’s three-parameter hybrid functional combined with the Lee, Yang, and Parr (LYP) correlation functional (B3LYP). The calculated Hessian matrices show that all optimized geometries are local minima with no imaginary frequencies, indicating they are all dynamically stable. The first hyperpolarizabilities were evaluated using the finite field approach at the B3LYP level. Where E(0) is the energy of the molecule in the absence of an electronic field, is the component of the dipole moment vector, α is the linear polarizability tensor, and and are the first and second hyperpolarizability tensors, respectively. The average dipole moment ( 0) and polarizability ( 0) are defined as follows: x2
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