Ab initio studies of counterion effects in molecular quantum-dot cellular automata
© 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 45(2024), 7 vom: 15. Jan., Seite 392-404 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2024
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Ab initio counterion electron transfer mixed-valence zwitterion molecular QCA |
| Zusammenfassung: | © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. Molecular quantum-dot cellular automata (QCA) is a low-power computing paradigm that may offer ultra-high device densities and THz-speed switching at room temperature. A single mixed-valence (MV) molecule acts as an elementary QCA device known as a cell. Cells coupled locally via the electrostatic field form logic circuits. However, previously-synthesized ionic MV molecular cells are affected by randomly-located, nearby neutralizing counterions that can bias device states or change device characteristics, causing incorrect computational results. This ab initio study explores how non-biasing counterions affect individual molecular cells. Additionally, we model two novel neutral, zwitterionic MV QCA molecules designed to avoid biasing and other undesirable counterionic effects. The location of the neutralizing counterion is controlled by integrating one counterion into each cell at a well-defined, non-biasing location. Each zwitterionic QCA candidate molecule presented here has a fixed, integrated counterion, which neutralizes the mobile charges used to encode the device state |
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| Beschreibung: | Date Revised 22.01.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27247 |