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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21512
|2 doi
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|a pubmed24n0656.xml
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|a DE-627
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|a eng
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| 100 |
1 |
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|a Liu, Haiying
|e verfasserin
|4 aut
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| 245 |
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|a Redox-induced configuration conversion for thioacetamide dimer can function as a molecular switch
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 24.11.2010
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a 2010 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Thioacetamide
|2 NLM
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| 650 |
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|a 075T165X8M
|2 NLM
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| 700 |
1 |
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|a Chen, Xiaohua
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Bu, Yuxiang
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 14 vom: 15. Nov., Seite 2533-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:31
|g year:2010
|g number:14
|g day:15
|g month:11
|g pages:2533-9
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|u http://dx.doi.org/10.1002/jcc.21512
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