高等学校化学学报

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (9): 2152.doi: 10.7503/cjcu20130378

• 物理化学 • 上一篇    下一篇

锂化硼氮纳米管的二阶非线性光学理论研究

周中军1,2, 李晓平3, 黄旭日1, 武志坚2, 李志儒1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130021;
    2. 长春应用化学研究所, 稀土资源利用国家重点实验室, 长春 130022;
    3. 曲阜师范大学化学与化工学院, 曲阜 273165
  • 收稿日期:2013-04-25 出版日期:2013-09-10 发布日期:2013-08-30
  • 作者简介:黄旭日,男,博士,教授,博士生导师,主要从事量子化学研究.E-mail:huangxr@jlu.edu.cn武志坚,男,博士,研究员,博士生导师,主要从事新型OLED材料量子化学研究.E-mail:zjwu@ciac.jl.cn
  • 基金资助:

    国家“九七三”计划项目(批准号:2012CB932800);国家自然科学基金(批准号:21173097,21173098,21073075和20100061110046);中国博士后基金(批准号:2012M510896)资助.

Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube

ZHOU Zhong-Jun1,2, LI Xiao-Ping3, HUANG Xu-Ri1, WU Zhi-Jian2, LI Zhi-Ru1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
    2. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;
    3. College of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, China
  • Received:2013-04-25 Online:2013-09-10 Published:2013-08-30

PDF (PC)

被引次数

10

摘要：

基于硼氮纳米管(BNNTs), 研究了多重锂化硼氮纳米管Lin-(n,0,l)BNNTs(n=6和8, l=2~4)的结构与非线性光学性质. 研究表明, 在Lin-(n,0,l)BNNTs中, Li原子上的自然键轨道电荷接近+1(0.769～0.827 e), 表明Li原子上的电子转移到了硼氮纳米管上, 从而形成了多重锂盐. 同时发现, 增加管长和拓宽管径都可有效地增加体系的一阶超极化率. 更重要的是, Lin-(n,0,l)BNNTs的紫外-可见吸收主要发生在270~290 nm附近, 且当管长增加时, Lin-(n,0,l)BNNT的紫外-可见吸收光谱发生了蓝移, 改善了非线性与透光性之间的关系. 此外, Lin-(n,0,l)BNNTs还具有良好的稳定性[垂直电离势(VIP)=5.85～6.0 eV].

关键词: 硼氮纳米管, 非线性光学, 锂化, 透光性

Abstract:

The development and application of second-order nonlinear optics(NLO) materials are always blocked by the nonlinearity-transparency trade-off. Improving this problem has become one of the most important researches in this field. In this paper, based on boron nitrogen nanotubes(BNNTs), the structures and nonlinear optical properties of lithiation boron nitrogen nanotubes Lin-(n,0,l)BNNTs(n=6 and 8, l=2-4) were studied in theory. The results show that there are strong charge transfers occurring from Li atoms to boron nitrogen nanotubes, and the natural bond orbital(NBO) charges of Li atoms in Lin-(n,0,l)BNNTs are 0.769—0.827 e, which is very close to +1, indicating that the multilithium salts of Lin-(n,0,l)BNNTs are formed. And we found that with the increasing of the length and the width of tubes, first hyperpolarizabilities regularly increase. What is more important is that the UV-Vis adsorptions for Lin-(n,0,l)BNNTs are mainly near 270—290 nm. When increasing the length of tubes, Lin-(n,0,l)BNNTs have a small blue-shift, improving the nonlinearity-transparency trade-off. Besides, Lin-(n,0,l)BNNTs also have large vertical ionization potentials(VIPs=5.85—6.00 eV), exhibiting higher stabilities. And thus Lin-(n,0,l)BNNTs may be pro-mising candidate for high-performance nonlinear optical materials.

Key words: Boron nitrogen nanotube, Nonlinear optics, Lithiation, Transparency

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