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• W2410623304 abstract "Based on the ab initio calculation, a method of one-dimension transmission combined with three-dimension correction approximation (OTCTCA) is developed to investigate electron-transport properties of molecular junctions. The method considers that the functional molecule provides a spatial distribution of effective potential field for the electronic transport. The electrons are injected from one electrode by bias voltage, then transmit through the potential field around the functional molecule, at last are poured into the other electrode with a specific transmission probability which is calculated from one-dimension Schrödinger equation combined with three-dimension correction. The electron-transport properties of alkane diamines and 4, 4'-bipyridine molecular junctions are studied by applying OTCTCA method. The numerical results show that the conductance obviously exponentially decays with the increase of molecular length. When stretching molecular junctions, steps with a certain width are presented in conductance traces. Especially, in stretching process of 4, 4'-bipyridine molecular junction, if the terminal N atom is broken from flat part of electrode tip and exactly there is a surface Au atom on the tip nearby the N atom, the molecule generally turns to absorb on the surface Au atom, which further results in another lower conductance step in the traces as the experimental probing." @default.
• W2410623304 created "2016-06-24" @default.
• W2410623304 creator A5028524910 @default.
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• W2410623304 date "2016-02-25" @default.
• W2410623304 modified "2023-09-24" @default.
• W2410623304 title "A method to study electronic transport properties of molecular junction: one-dimension transmission combined with three-dimension correction approximation (OTCTCA)" @default.
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• W2410623304 doi "https://doi.org/10.1038/srep21946" @default.
• W2410623304 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4766509" @default.
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• W2410623304 hasPublicationYear "2016" @default.
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