抄録
It has been well accepted that when quantum interference (QI) occurs in a single molecular junction comprised of a π-conjugated molecule, the elastic π-electron transmission is blocked, while the elastic σ-electron transmission remains unchanged. When it comes to inelastic transport, in which passing electrons across the molecule trapped in between two metallic electrodes lose their energy through electron-phonon coupling, it is not necessarily obvious whether vibration affects the QI feature or not. In this paper, on the basis of a Hückel/tight-binding model, we address the inelastic transport through linear and cyclic polyenes which are conditioned to show QI. The zeroth-order Green's function approximated by the negative inverse of the adjacency matrix of a molecular graph is used in conjunction with the lowest order expansion of the self-consistent Born approximation. Owing to the simplification of the model, it just finds the limited applicability for the π-to-π scattering. Only topological aspects of dephasing are included. In such a theoretical construct, the alternant nature of the π-conjugated molecule is found helpful for classifying the dephasing patterns based on the parity of atomic sites. A rule is proposed, and it says that when both starred or both unstarred atoms are connected with the electrodes, QI always occurs, and atoms which belong to a different partite set from that of the atoms connected with the electrodes contribute to the inelastic π-to-π scattering. If QI occurs when a starred atom and an unstarred atom are connected with the electrodes, the contribution of the inelastic π-to-π scattering to the transport is expected to be unimportant.
| 元の言語 | 英語 |
|---|---|
| 記事番号 | 134115 |
| ジャーナル | Journal of Chemical Physics |
| 巻 | 149 |
| 発行部数 | 13 |
| DOI | |
| 出版物ステータス | 出版済み - 10 7 2018 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
これを引用
Effects of electron-phonon coupling on quantum interference in polyenes. / Tsuji, Yuta; Yoshizawa, Kazunari.
：: Journal of Chemical Physics, 巻 149, 番号 13, 134115, 07.10.2018.研究成果: ジャーナルへの寄稿 › 記事
}
TY - JOUR
T1 - Effects of electron-phonon coupling on quantum interference in polyenes
AU - Tsuji, Yuta
AU - Yoshizawa, Kazunari
PY - 2018/10/7
Y1 - 2018/10/7
N2 - It has been well accepted that when quantum interference (QI) occurs in a single molecular junction comprised of a π-conjugated molecule, the elastic π-electron transmission is blocked, while the elastic σ-electron transmission remains unchanged. When it comes to inelastic transport, in which passing electrons across the molecule trapped in between two metallic electrodes lose their energy through electron-phonon coupling, it is not necessarily obvious whether vibration affects the QI feature or not. In this paper, on the basis of a Hückel/tight-binding model, we address the inelastic transport through linear and cyclic polyenes which are conditioned to show QI. The zeroth-order Green's function approximated by the negative inverse of the adjacency matrix of a molecular graph is used in conjunction with the lowest order expansion of the self-consistent Born approximation. Owing to the simplification of the model, it just finds the limited applicability for the π-to-π scattering. Only topological aspects of dephasing are included. In such a theoretical construct, the alternant nature of the π-conjugated molecule is found helpful for classifying the dephasing patterns based on the parity of atomic sites. A rule is proposed, and it says that when both starred or both unstarred atoms are connected with the electrodes, QI always occurs, and atoms which belong to a different partite set from that of the atoms connected with the electrodes contribute to the inelastic π-to-π scattering. If QI occurs when a starred atom and an unstarred atom are connected with the electrodes, the contribution of the inelastic π-to-π scattering to the transport is expected to be unimportant.
AB - It has been well accepted that when quantum interference (QI) occurs in a single molecular junction comprised of a π-conjugated molecule, the elastic π-electron transmission is blocked, while the elastic σ-electron transmission remains unchanged. When it comes to inelastic transport, in which passing electrons across the molecule trapped in between two metallic electrodes lose their energy through electron-phonon coupling, it is not necessarily obvious whether vibration affects the QI feature or not. In this paper, on the basis of a Hückel/tight-binding model, we address the inelastic transport through linear and cyclic polyenes which are conditioned to show QI. The zeroth-order Green's function approximated by the negative inverse of the adjacency matrix of a molecular graph is used in conjunction with the lowest order expansion of the self-consistent Born approximation. Owing to the simplification of the model, it just finds the limited applicability for the π-to-π scattering. Only topological aspects of dephasing are included. In such a theoretical construct, the alternant nature of the π-conjugated molecule is found helpful for classifying the dephasing patterns based on the parity of atomic sites. A rule is proposed, and it says that when both starred or both unstarred atoms are connected with the electrodes, QI always occurs, and atoms which belong to a different partite set from that of the atoms connected with the electrodes contribute to the inelastic π-to-π scattering. If QI occurs when a starred atom and an unstarred atom are connected with the electrodes, the contribution of the inelastic π-to-π scattering to the transport is expected to be unimportant.
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U2 - 10.1063/1.5048955
DO - 10.1063/1.5048955
M3 - Article
VL - 149
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 13
M1 - 134115
ER -