Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons

研究成果: ジャーナルへの寄稿記事

8 引用 (Scopus)

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
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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Hydrocarbons
Quantum interference phenomena
hydrocarbons
interference
Molecular electronics
orbitals
Electrons
molecular electronics
occurrences
perturbation
predictions
electrons

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

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