化学学报 ›› 2012, Vol. 70 ›› Issue (9): 1131-1134.DOI: 10.6023/A1111293 上一篇    下一篇

研究简报

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

刘英涛, 王鑫, 刘翔宇, 冀永强   

  1. 宁夏大学化学化工学院 银川 750021
  • 投稿日期:2011-11-29 修回日期:2012-01-20 发布日期:2012-05-18
  • 通讯作者: 刘英涛
  • 基金资助:

    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.

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

Liu Yingtao, Wang Xin, Liu Xiangyu, Ji Yongqiang   

  1. Department of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
  • Received:2011-11-29 Revised:2012-01-20 Published:2012-05-18
  • Supported by:

    Supported by the Natural Science Foundation of Ningxia Province (No. NZ1105) and the Scientific Research Fund of Ningxia University (No. NDZR10-14)

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.

关键词: 碳纳米管, 非线性光学, 依赖性

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 (1.0×103~2.8×103 au) in the odd CNT (n=5, 7 and 9).

Key words: carbon nanotube, nonlinear optics, dependence