| 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 |
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| 引用本文： | 刘英涛,王鑫,刘翔宇,冀永强.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[J].化学学报,2012,70(9):1131-1134. |
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| 作者姓名： | 刘英涛 王鑫 刘翔宇 冀永强 |
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| 作者单位： | 宁夏大学化学化工学院 银川 750021 |
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| 基金项目： | 宁夏自然科学基金(No.NZ1105)联合资助项目;宁夏大学科学研究基金(No.NDZR10-14)重点资助项目 |
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| 摘 要： | 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 (5.5×103～9.8×104 au)是奇数纳米管β0 (1.0×103～2.8×103 au)的5～35 倍.
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| 关 键 词： | 碳纳米管 非线性光学 依赖性 |
Nonlinear Optical Response in Donor-Zigzag Carbon Nanotube-Acceptor Dependence on the Tube Diameter |
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| Liu Yingtao,Wang Xin,Liu Xiangyu,Ji Yongqiang.Nonlinear Optical Response in Donor-Zigzag Carbon Nanotube-Acceptor Dependence on the Tube Diameter[J].Acta Chimica Sinica,2012,70(9):1131-1134. |
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| Authors: | Liu Yingtao Wang Xin Liu Xiangyu Ji Yongqiang |
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| Institution: | Department of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China |
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| Abstract: | 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(β0) 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,β0(5.5×103～9.8×104) in the even CNT(n=6,8 and 10) is about 5～35 times larger than that(1.0×103～2.8×103au) in the odd CNT(n=5,7 and 9). |
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| Keywords: | carbon nanotube nonlinear optics dependence |
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