[Published online Journal of Computer Chemistry, Japan Vol.21, 87-89, by J-STAGE]
<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
<Author(s):> 岡澤 一樹, 辻 雄太, 吉澤 一成
<Corresponding author E-Mill:> kazunari(at)ms.ifoc.kyushu-u.ac.jp
<Abstract:> 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 H ckel 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.
<Keywords:> Single-molecule junction, π-conjugated system, Stacked aromaticity, Frontier orbital, H ckel method
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/4/21_2023-0002/_article/-char/ja/
<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
<Author(s):> 岡澤 一樹, 辻 雄太, 吉澤 一成
<Corresponding author E-Mill:> kazunari(at)ms.ifoc.kyushu-u.ac.jp
<Abstract:> 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 H ckel 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.
<Keywords:> Single-molecule junction, π-conjugated system, Stacked aromaticity, Frontier orbital, H ckel method
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/4/21_2023-0002/_article/-char/ja/
