高等学校化学学报 ›› 2012, Vol. 33 ›› Issue (05): 1057-1062.doi: 10.3969/j.issn.0251-0790.2012.05.035

• 物理化学 • 上一篇    下一篇

Lindqvist型钼酸盐修饰的碳纳米管二阶非线性光学性质的理论研究

马腾颖, 关威, 温世正, 郎中玲, 颜力楷, 苏忠民   

  1. 东北师范大学化学学院, 功能材料化学研究所, 长春 130024
  • 收稿日期:2011-09-22 出版日期:2012-05-10 发布日期:2012-05-10
  • 作者简介:关 威, 男, 博士, 讲师, 主要从事应用量子化学研究. E-mail: guanw580@nenu.edu.cn
    苏忠民, 男, 博士, 教授, 博士生导师, 主要从事功能材料化学和应用量子化学研究. E-mail: zmsu@nenu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号: 20971020)、 高等学校博士学科点专项科研基金(批准号: 20100043120007)和吉林省科技发展计划项目(批准号: 20100104, 20100320)资助.

Theoretical Study of Second-order Nonlinear Optical Properties of Hexamolybdates-substituted Carbon Nanotubes

MA Teng-Ying, GUAN Wei, WEN Shi-Zheng, LANG Zhong-Ling, YAN Li-Kai, SU Zhong-Min   

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2011-09-22 Online:2012-05-10 Published:2012-05-10

摘要: 利用密度泛函理论(DFT)方法研究了[Mo6O19]2-修饰的单壁碳纳米管的非线性光学(NLO)性质. 结果表明, [Mo6O19]2-修饰的单壁碳纳米管作为特殊的有机-无机杂化体系, 具有显著的二阶非线性光学响应. 通过调整[Mo6O19]2-与纳米管之间的角度, 体系的稳定性显示出规律性的变化趋势, 且二阶NLO响应发生了变化. 对静场二阶极化率(βvec)有主要贡献的电子跃迁特征表明, [Mo6O19]2-与碳纳米管之间角度的改变影响了分子内的给受体特征. 当角度达到30°时, 化合物显示出最大的βvec值, 此时杂多阴离子簇为电子受体, 而碳纳米管为电子给体. 此外, 在碳纳米管的端位连接电子给体(如氨基)可有效地增大βvec值.

关键词: 碳纳米管, 多金属氧酸盐, 二阶非线性光学, 密度泛函理论

Abstract: The nonlinear optical(NLO) properties of [Mo6O19]2-decorated single wall carbon nanotubes(SWCNT) were investigated by density functional theory(DFT). These special organic-inorganic hybrids possess a large second-order NLO response. It is noteworthy that the second-order NLO behavior can be switched by the variable angle between [Mo6O19]2- and CNT and the stability of systems shows the regular trends. The characteristic of the charge-transfer transition corresponding to the dominant contributions to the static second-order polarizibility(βvec) values indicates that the variable anchoring angles of [Mo6O19]2- can influence the intramolecular donor or acceptor character. When the anchoring angle of [Mo6O19]2- becomes 30°, the complex exhibits the largest βvec value; besides, the polyoxometalate(POM) cluster acts as the acceptor and the CNT as the donor. Furthermore, the incorporation of an electron donor(the amido group) leads to a larger βvec value at the end of the CNT segment.

Key words: Carbon nanotube, Polyoxometalate, Second-order nonlinear optical property, Density functional theory

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