供体-锯齿型碳纳米管-受体的非线性光学响应对管径的依赖性

Nonlinear Optical Response in Donor-Zigzag Carbon Nanotube-Acceptor Dependence on the Tube Diameter

用密度泛函B3LYP方法得到一系列不同管径的氨基-硝基双取代纳米管NH2-(n,0)CNT-NO2(n=5～10)的几何结构.用CAM-B3LYP方法计算了体系的第一超极化率(β0).研究表明,β0对管径大小有着极强的依赖性.特别是对偶数纳米管(n=6,8和10),其β0(5.5×103～9.8×104au)是奇数纳米管β0(1.0×103～2.8×103au)的5～35倍.

A series of NH2 and NO2 disubstituted carbon nanotube NH2-（n,0）CNT-NO2 （n = 5 - 10） were obtained by the DFT-B3LYP method. First hyperpolarizabilities （rio） were calculated at the CAM-B3LYP level. As a result, it is found that the first hyperpolarizability strongly depends on the diameter of CNT. Particularly, ,80 （5.5 × 103-9.8 × 104） in the even CNT （n=6, 8 and 10） is about 5-35 times larger than that （1.0× 103-2.8 × 10s au） in the odd CNT （n-=5, 7 and 9）. Keywords carbon nanotube; nonlinear optics; dependence