[Published online Journal of Computer Chemistry, Japan Vol.19, 158-160, by J-STAGE]
<Title:> ヘテロ原子を含んだ単分子接合の導電性に関するグラフ理論的研究
<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:> Single-molecule junctions have unique electron transport properties that are not found in solids or polymers. Graph theoretical approaches have been used to predict whether conductivity in single-molecule junctions. In this paper, the change in single-molecule conductivity when carbon atoms in alternant hydrocarbons are replaced with heteroatoms is investigated by using the graph-theoretic path-counting method. The results predicted by graph theory are consistent with those obtained by using nonequilibrium Green’s function combined with the H ckel method.
<Keywords:> Heteroatom-containing single-molecular junction, π-conjugated system, Graph theory, H ckel method
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0013/_article/-char/ja/
<Title:> ヘテロ原子を含んだ単分子接合の導電性に関するグラフ理論的研究
<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:> Single-molecule junctions have unique electron transport properties that are not found in solids or polymers. Graph theoretical approaches have been used to predict whether conductivity in single-molecule junctions. In this paper, the change in single-molecule conductivity when carbon atoms in alternant hydrocarbons are replaced with heteroatoms is investigated by using the graph-theoretic path-counting method. The results predicted by graph theory are consistent with those obtained by using nonequilibrium Green’s function combined with the H ckel method.
<Keywords:> Heteroatom-containing single-molecular junction, π-conjugated system, Graph theory, H ckel method
<URL:> https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0013/_article/-char/ja/
