Redox-induced configuration conversion for thioacetamide dimer can function as a molecular switch
2010 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 31(2010), 14 vom: 15. Nov., Seite 2533-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2010
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Thioacetamide 075T165X8M |
| Zusammenfassung: | 2010 Wiley Periodicals, Inc. The electronic switching properties of thioacetamide dimer (TAD) were investigated using the nonequilibrium Green's function method combined with density functional theory for design of a novel molecular switch. The H-bonded TAD can be converted upon hole-trapping to a three-electron (3e)-bonded configuration with a S [symbol: see text] S linkage which could provide a more favorable channel for charge transfer than the before. The redox-induced configuration conversion between the H-bonded and the 3e-bonded TADs could govern the charge migration through the molecular junction with a considerable difference in conduction currents. The calculated I-V characteristic curves of two configurations exhibit a switching behavior with an On-Off ratio in a range of about 4.3-7.6 within the applied voltages. Clearly, this hypothetical scheme provides a potential way to explore the novel conformation-dependent molecular switch |
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| Beschreibung: | Date Completed 24.11.2010 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21512 |