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Towards design of molecular cells for quantum cellular automata: critical reconsideration of the parameters regime for achieving functionalityстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Palii Andrei, Aldoshin Sergey M., Tsukerblat Boris
- Журнал: Dalton Transactions
- Год издания: 2021
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- DOI: 10.1039/d1dt03226g
- Аннотация: In this article we present a critical discussion of the parametric regimes required for reaching functionality of the two-electron square-planar tetrameric mixed valence (MV) complexes as molecular cells in quantum cellular automata (QCA). The previous studies of molecular QCA were restricted by the limit case of strong Coulomb interaction that was supposed to be the only way to ensure such two key requirements for the functioning QCA cells as bistability and switchability. It was thus assumed that the site-to-site electron transfer energy t should be much smaller than the energy U of the Coulomb repulsion between the two excess electrons (strong-U limit defined by the inequality U >> t). Unlike those studies here we develop a generalized theoretical approach within which no restricting assumptions are implied on the relative strength of the intracell Coulomb interaction, the electron transfer, the vibronic coupling with “breathing” modes of redox sites and the external electrostatic field of the driver cell acting on the working cell. We demonstrate that dominating Coulomb repulsion in not the only source of bistability and switchability, but such key features of QCA cell can be reached even in the systems in which the strong-U limit is violated provided that the vibronic coupling is strong enough. Such reconsideration of the parameters regime for achieving proper functionality is expected to essentially enlarge the family of MV molecules which can be used as molecular QCA cells.
- Добавил в систему: Алдошин Сергей Михайлович