Theoretical investigation on nonlinear optical and electronic properties of carbon-boron-nitride heteronanocluster

In this work the crucial factors for tuning HOMO-LUMO gap and the first statichyperpolarizibility of B12N12 nanocluster by doping carbon segment with different connectingpatterns are investigated using DFT calculations. It is found that although HOMO-LUMOgap is independent of carbon doping patterns, NLO response is considerably affected byconnecting patterns of carbon doping.