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- Leng, Jian-Cai, et al.
(författare)
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Orientation of Decanethiol Molecules in Self-Assembled Monolayers Determined by Inelastic Electron Tunneling Spectroscopy
- 2009
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 113:42, s. 18353-18357
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Tidskriftsartikel (refereegranskat)abstract
- We present first-principles calculations for the inelastic electron tunneling spectroscopy (IETS) of decanethiolate molecules sandwiched between Au(111) surface and scanning tunneling microscope (STM) reported by Hallback et at, (Nano Left. 2004, 4, 2393). It is demonstrated here that the IET spectra are very sensitive to the molecule-metal contact structure, orientation of the molecule adsorbed on the surface, and the distance between the carbon of the terminal methyl group and the STM tip. With correct assignation of the experimental spectral features, the orientation of the molecule and then the probable configuration of the molecular junction are
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- Lin, Li-Li, et al.
(författare)
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Determination of the Configuration of a Single Molecule Junction by Inelastic Electron Tunneling Spectroscopy
- 2010
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 114:11, s. 5199-5202
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Tidskriftsartikel (refereegranskat)abstract
- First-principles calculations for inelastic electron tunneling spectroscopy (IETS) of a single 1,3-propanedithiol molecule covalently bound to gold electrodes are presented. Inelastic electron tunneling spectra of the single molecule junction with different contact geometries and molecular orientations at the interface are simulated. It is demonstrated that the delicate variation in the configuration of the single molecule junction caused by separating the two electrodes call result in significant changes in the inelastic electron tunneling spectral profile of the junction. The two Most probable configurations of the molecular junction formed in the experiment (Nano Lett. 2008, 8, 1673) are theoretically identified, and the experimental IET spectra are correctly assigned.
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- Lin, Li-Li, et al.
(författare)
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Effect of Aromatic Coupling on Electronic Transport in Bimolecular Junctions
- 2009
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Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 113:32, s. 14474-14477
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Tidskriftsartikel (refereegranskat)abstract
- We have performed a systematic first-principles study on conductance-voltage characteristics of bioligo(phenylene ethynylene)-monothiol molecular junctions as recently reported by Wu et al.[Nalure Nanotech. 2008, 3, 569]. It is found that the molecular conductance is very sensitive to the vertical distance between two molecules as well as the titled angle between two molecular planes. By comparing with experimental results, key structure parameters for bimolecular junction are determined, indicating that in the experimental devices, the vertical distance between two molecules is around 0.30 mn, the two planar molecules have a cofacial arrangement, and the length of the molecular bridge is about 2.88 nm. The underlying mechanism for electron transport in these aromatically coupled bimolecular junctions has also been discussed.
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