Journal of Jilin University Science Edition
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XU Hai, ZHANG Tianbin, TIAN Leilei, XU Yuanze, YANG Bing
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The microstructures of organic nanowires with a high mobility, a kind of PPV oligomer substituted by bisurea with alkyl chain (OUPV), were investigated computationally on the basis of monomer, dimer and trimer via DFT/B3LYP method. Then the absorption spectra of the single molecule and the aggregate state were calculated at the level of ZINDO and TDDFT. The results indicate that the intermolecular array of OUPV was attribuled to hydrogen bond interlocked “facetoface” π-π-stacking, forming the channels for highlyefficient carriers transfer. Owing to the strong hydrogen bonding interaction, the onedimensional organic nanowires preferentially grew along this direction. The calculated results agree well with the experimental data and phenomena.
Key words: organic nanowire, aggregated form, high mobility, microstructure, quantum chemistry
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XU Hai, ZHANG Tianbin, TIAN Leilei, XU Yuanze, YANG Bing. Theoretically Predict the Microstructures ofOrganic Nanowires with High Mobility[J].Journal of Jilin University Science Edition, 2014, 52(01): 126-130.
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http://xuebao.jlu.edu.cn/lxb/EN/Y2014/V52/I01/126
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