Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (9): 1131-1134.DOI: 10.6023/A1111293 Previous Articles     Next Articles



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)

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