Frontier Orbital Perspective for Quantum Interference in Alternant and Nonalternant Hydrocarbons

研究成果: Contribution to journalArticle査読

21 被引用数 (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.

本文言語英語
ページ(範囲)9621-9626
ページ数6
ジャーナルJournal of Physical Chemistry C
121
17
DOI
出版ステータス出版済み - 5 4 2017

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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