Effect of carbon doping on polarizability and second hyperpolarizability of B12N12 cage

Static and frequency dependent nonlinear optical (NLO) properties of B12N12, B12N11C and B11N12C cages are investigated by using B3LYP/6-31G* density functional level of theory and sum-over-state approach. Numerical results show that substitutional doping of B12N12 molecule can greatly change the polarizabilities and second hyperpolarizabilities values of B12N12 cage. Highest peaks in second hyperpolarizabilities spectra for B12N12, B12N11C and B11N12C cages are located at 3ω = 6.9, 5.8 and 2.16 eV, respectively. Also, highest peak value of second hyperpolarizabilities for B11N12C is about 16 and 72 times larger than these for B12N11C and B12N12 cages, respectively. These results are important to experimentalists for designing new NLO materials with large NLO responses.