高等学校化学学报2012，Vol.33Issue(5)：1057-1062,6.DOI:10.3969/j.issn.0251-0790.2012.05.035
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
Theoretical Study of Second-order Nonlinear Optical Properties of Hexamolybdates-substituted Carbon Nanotubes
摘要
Abstract
The nonlinear optical ( NLO ) properties of [ Mo6 019 ] 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 [ Mo6019 ]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 [ Mo6019]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.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Key words
Carbon nanotube/ Polyoxometalate/ Second-order nonlinear optical property/ Density functional theory分类
化学化工引用本文复制引用
马腾颖,关威,温世正,郎中玲,颜力楷,苏忠民..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[J].高等学校化学学报,2012,33(5):1057-1062,6.基金项目
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. （批准号:20971020）
