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中文摘要：
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.
英文摘要：
The nonlinear optical（NLO） properties of [Mo 6O 19]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 [Mo 6O 19]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（β vec） values indicates that the variable anchoring angles of [Mo 6O 19]2-can influence the intramolecular donor or acceptor character.When the anchoring angle of [Mo 6O 19]2-becomes 30°,the complex exhibits the largest β vec 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 β vec value at the end of the CNT segment.
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