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Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube

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Abstract

In view of their intriguing structural and electrical properties, the linear and nonlinear optical (NLO) responses of six carbon nanotube (CNT) molecules substituted by nitrogen atoms at one end have been explored by using the CAM-B3LYP method. Molecules 1, 2 and 3 were obtained by increasing the lengths of the CNTs, and 1-Li, 2-Li and 3-Li were constructed by doping one Li atom into the N-substituted end of 1, 2 and 3 (mentioned above), respectively. Two effective approaches have been proposed to increase nonlinear optical properties(NLO): increasing the length of the CNT as well as doping one Li atom into the N-substituted end. The results show that both the linear polarizabilities (α 0) and nonlinear first hyperpolarizabilities (β tot) values increase with increasing the lengths of the CNTs: 188 of 1 < 307 of 2 < 453 of 3 for α 0 and 477 of 1 < 2654 of 2 < 3906 au of 3 for β tot. Significantly, compared with the non-doped CNTs, the β tot values are remarkably enhanced by doping one Li atom into the N-substituted end: 477 of 1 < 23258 of 1-Li, 2654 of 2 < 37244 of 2-Li, and 3906 of 3 < 72004 au of 3-Li. Moreover, the β vec values show a similar trend to the β tot values. Our results may be beneficial to experimentalists in exploring high-performance nonlinear optical materials based on CNT.

The first hyperpolarizabilities increase with increasing the lengths of the CNTs. Significantly, compared with the Non-doped CNTs, the first hyperpolarizabilities are remarkably enhanced by doping one Li atom into the N-substituted end

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (No. 21003019), Support by Doctoral Fund of Ministry of Education of China (20100043120006), the Fundamental Research Funds for the Central Universities (No. 10SSXT004), Science Foundation for Young Teachers of Northeast Normal University (No. 20090402), the project supported by the Foundation for Young Scholars of Jilin Province, China (Grant No. 20100178).

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  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, Jilin, People’s Republic of China

    Shi-Ling Sun, Yang-Yang Hu, Hong-Liang Xu & Zhong-Min Su

  2. Key Laboratory for Applied Statistics of MOE (KLAS), School of Mathematics and Statistics, Northeast Normal University, Changchun, Jilin, 130024, People’s Republic of China

    Li-Zhu Hao

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  1. Shi-Ling Sun
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Correspondence to Hong-Liang Xu or Zhong-Min Su.

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Sun, SL., Hu, YY., Xu, HL. et al. Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube. J Mol Model 18, 3219–3225 (2012). https://doi.org/10.1007/s00894-011-1334-7

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