抄録
The wave-particle duality of electrons gives rise to quantum interference (QI) in single molecular devices. A significant challenge to be addressed in molecular electronics is to further develop chemical intuition to understand and predict QI features. In this study, an orbital rule is markedly ameliorated so that it can capture the manifestation of QI not only in alternant hydrocarbons but also in nonalternant ones. The orbital-based prediction about the occurrence of QI in a nonalternant hydrocarbon shows good agreement with experimental results. A simple perturbation theoretic line of reasoning suggests that frontier orbital phase and splitting play a pivotal role in QI phenomena.
| 元の言語 | 英語 |
|---|---|
| ページ（範囲） | 9621-9626 |
| ページ数 | 6 |
| ジャーナル | Journal of Physical Chemistry C |
| 巻 | 121 |
| 発行部数 | 17 |
| DOI | |
| 出版物ステータス | 出版済み - 5 4 2017 |
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All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
これを引用
Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons. / Tsuji, Yuta; Yoshizawa, Kazunari.
：: Journal of Physical Chemistry C, 巻 121, 番号 17, 04.05.2017, p. 9621-9626.研究成果: ジャーナルへの寄稿 › 記事
}
TY - JOUR
T1 - Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons
AU - Tsuji, Yuta
AU - Yoshizawa, Kazunari
PY - 2017/5/4
Y1 - 2017/5/4
N2 - The wave-particle duality of electrons gives rise to quantum interference (QI) in single molecular devices. A significant challenge to be addressed in molecular electronics is to further develop chemical intuition to understand and predict QI features. In this study, an orbital rule is markedly ameliorated so that it can capture the manifestation of QI not only in alternant hydrocarbons but also in nonalternant ones. The orbital-based prediction about the occurrence of QI in a nonalternant hydrocarbon shows good agreement with experimental results. A simple perturbation theoretic line of reasoning suggests that frontier orbital phase and splitting play a pivotal role in QI phenomena.
AB - The wave-particle duality of electrons gives rise to quantum interference (QI) in single molecular devices. A significant challenge to be addressed in molecular electronics is to further develop chemical intuition to understand and predict QI features. In this study, an orbital rule is markedly ameliorated so that it can capture the manifestation of QI not only in alternant hydrocarbons but also in nonalternant ones. The orbital-based prediction about the occurrence of QI in a nonalternant hydrocarbon shows good agreement with experimental results. A simple perturbation theoretic line of reasoning suggests that frontier orbital phase and splitting play a pivotal role in QI phenomena.
UR - http://www.scopus.com/inward/record.url?scp=85020182162&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85020182162&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.7b02274
DO - 10.1021/acs.jpcc.7b02274
M3 - Article
AN - SCOPUS:85020182162
VL - 121
SP - 9621
EP - 9626
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 17
ER -