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• W4310056202 endingPage "095401" @default.
• W4310056202 startingPage "095401" @default.
• W4310056202 abstract "Au-n-octanedithiol-Au molecular junction (Au-SC8S-Au) has been investigated using density functional theory combined with the nonequilibrium Green's function approach. Theoretically calculated results are used to build the relationship between the interface binding structures and single-molecule quantum conductance of n-octanedithiol (SC8S) embodied in a gold nanogap with or without stretching forces. To understand the electron transport mechanism in the single molecular nanojunction, we designed three types of Au-SC8S-Au nanogaps, including flat electrode through an Au atom connecting (Model I), top-pyramidal or flat electrodes with the molecule adsorbing directly (Model II), and top-pyramidal Au electrodes with Au atomic chains (Model III). We first determined the optimized structures of different Au-SC8S-Au nanogaps, and then predicted the distance-dependent stretching force and conductance in each case. Our calculated results show that in the Model I with an Au atom bridging the flat Au (111) gold electrodes and the SC8S molecule, the conductance decreases exponentially before the fracture of Au-Au bond, in a good agreement with the experimental conductance in the literature. For the top-pyramidal electrode Models II and III, the magnitudes of molecular conductance are larger than that in Model I. Our theoretical calculations also show that the Au-Au bond fracture takes place in Models I and III, while the Au-S bond fracture appears in Model II. This is explained due to the total strength of three synergetic Au-Au bonds stronger than an Au-S bond in Model II. This is supported from the broken force about 2 nN for the Au-Au bond and 3 nN for the Au-S bond." @default.
• W4310056202 created "2022-11-30" @default.
• W4310056202 creator A5015859709 @default.
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• W4310056202 date "2022-12-13" @default.
• W4310056202 modified "2023-09-25" @default.
• W4310056202 title "Binding structure, breaking forces and conductance of Au-Octanedithiol-Au molecular junction under stretching processes: A DFT-NEGF study" @default.
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• W4310056202 doi "https://doi.org/10.1088/1361-6528/aca617" @default.
• W4310056202 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36541478" @default.
• W4310056202 hasPublicationYear "2022" @default.
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