Theoretical Study on the Conduction Properties of π-Stacked Single-Molecule Junctions with Stacked Aromaticity

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  • OKAZAWA Kazuki
    1. Institute for Materials Chemistry and Engineering (IMCE), Kyushu University, Fukuoka 819-0395, Japan.
  • TSUJI Yuta
    2. Faculty of Engineering Sciences, Kyushu University, Kasuga, Fukuoka 816-8580, Japan.
  • YOSHIZAWA Kazunari
    1. Institute for Materials Chemistry and Engineering (IMCE), Kyushu University, Fukuoka 819-0395, Japan.

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Other Title
  • 積層芳香族性を有するπスタック単分子接合の伝導特性に関する理論的研究

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<p>π-stacked single-molecule junctions stacked with π-conjugated molecules have the potential to be used as building blocks for single-molecule scale three-dimensional integrated circuits. In this study, we investigate the relationship between π-stacking distance and conductance in face-to-face π-stacked single-molecule junctions with benzene as the monomer unit using the non-equilibrium Green's function (NEGF), which combines the Hückel molecular orbital (HMO) and density functional theory (DFT) methods. As the π-stack distance between two benzene molecules decreases, the pseudo-para junction, which is insulating, turns conductive. Furthermore, it was found that the cause of this change can be explained by orbital interactions.</p>

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