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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.22895
|2 doi
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|a pubmed24n0715.xml
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|a eng
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| 100 |
1 |
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|a Li, Jinliang
|e verfasserin
|4 aut
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|a Theoretical investigation on the transportation behavior of molecular wires with redox reaction
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|c 2012
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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 29.05.2012
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|a Date Revised 09.02.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a A series of model molecules [sequential quinone (Q) or hydroquinone (HQ) rings connected by triple bonds] as molecular wires have been investigated by using density functional theory combined with nonequilibrium Green's function method. The results show that the system has two discrete conductance states: a low-conductance state with Q form, and a high-conductance state with HQ form. The systematic investigations have suggested that more Q/HQ pairs in the system may improve the on/off ratio, though long molecule reduces the conductance of the molecular junction. The switch mechanism has been explained via molecular electronic structure as well as transmission spectra
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|a Journal Article
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|a Zhao, Zhenzhen
|e verfasserin
|4 aut
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1 |
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|a Yu, Cui
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Wang, Hongbo
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Zhao, Jianwei
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 6 vom: 05. März, Seite 666-72
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:33
|g year:2012
|g number:6
|g day:05
|g month:03
|g pages:666-72
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|u http://dx.doi.org/10.1002/jcc.22895
|3 Volltext
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