期刊文献+

含硼二噻吩乙烯分子的二阶非线性光学性质与开关性质的理论研究 被引量:2

Theoretical study on the second-order nonlinear optical properties and switching properties of dithienylethene containing boron molecules
下载PDF
导出
摘要 利用密度泛函与含时密度泛函方法,计算了一组含硼的二噻吩乙烯化合物分子的二阶静态非线性光学系数β,并对该体系的激发态电荷轨道跃迁规律做了分析.结果表明,该体系不但具有极好的二阶非线性光学响应能力,其不同光异构体的β差值亦相当明显.通过在二噻吩乙烯上使用更强的推电子基团,同时提高了β值和光异构体之间的β差值.最大的β差值接近1000×10-30esu,比值达到5.6倍.证明这种体系是一种优良的非线性光学开关材料.对激发态电荷轨道及其跃迁模式的分析解释了该体系具有较大β值的原因,以及光异构体的电荷跃迁模式之间的差别. The static second - order nonlinear optical (NLO) coefficient 13 and the orbital transition properties of a series of dithienylethene containing boron complexes have been computed by density and time dependent density functional theory. The results show that not only the NLO responses are very large, but also the β differences between photoisomers are prominent. By using the stronger electron -push groups, the β and β differences can be enlarged simultaneously. The largest β differences are close to 1000 × 10-30 esu, with the contrast around 5. 6 times. These results prove this kind of system to be good NLO switching material. The nature of NLO response and the orbital transition differences between photoisomcrs are illustrated by analyzing the electron orbitals and transition patterns.
作者 林坚 张明昕
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2016年第1期13-19,共7页 Journal of Atomic and Molecular Physics
基金 福建省科技厅青年创新基金(2011J05017) 福建农林大学校青年基金(2010024) 福建农林大学重点项目建设专项(6112c07a5)
关键词 非线性光学性质 光开关 密度泛函 二噻吩乙烯 Nonlinear optical properties Photo - induced switches Density functional theory Dithienylethene Boron
  • 相关文献

参考文献1

二级参考文献24

  • 1李明雪,韩奎,李海鹏,王洪涛,黄志敏.二维电荷转移分子非线性光学性质的理论研究[J].原子与分子物理学报,2009,26(2):229-234. 被引量:4
  • 2Sliwa M, Letard S, Malfant I, et al. Design, syn- thesis, structural and nonlinear optical properties of photochromic crystals., toward reversible molecular switches [J]. Chem. Mat. , 2005, 17(18) : 4727.
  • 3Chun H, Moon I efficient polymeric K, Kim N. Preparation of highly photorefractive composite contai- ning an isophorone-based NLO chromophore [J]. Chem. Mat., 2001, 13(9): 2813.
  • 4Hanken D, Naujok R, Jesse N, et al. Synthesis, spectroscopic characterization, and electro-optical properties of noncentrosymmetric azobenzene/zirconi- um phosphonate multilayer films[J]. Anal. Chem. , 1997, 69: 240.
  • 5Nihei M, Kurihara M, Mizutani J, of azo-eonjugated metalladithiolenes and proton-respons Am. Chem. Soc., ive isomerization et al. Synthesis and their photo- reactions [J].J. 2003, 125(10):2964.
  • 6Fliegl H, Kohn A, Hattig C, etal. Ab initio calcu- lation of the vibrational and electronic spectra of trans- and cis-azobenzene[J]. J Am. Chem. Soc., 2003, 125(32): 9821.
  • 7Yokoyama S, Otomo A, Nakahama T, drimers for optoelectronic applications Curr. Chem., 2003, 228: 205.
  • 8Frisch M J, Trucks G Gaussian 03, Revision Gaussian, Inc. , 2003. et al. E33. Den- Top. W, Schlegel H B, et al A. 1. Pittsburgh, PAGaussian, Inc. , 2003.
  • 9Kanis D R, Ratner M A, Marks T. Design and con- struction of molecular assemblies with large second- order optical nonlinearities[J]. Chem. Rev. , 1994,94 : 195.
  • 10Becke A D. Density-functional exchange-energy ap- proximation with correct asymptotic behavior [J].J. Chem. Phys., 1993, 98:5648.

共引文献1

同被引文献12

引证文献2

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部