The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes

Wang, Minglang; Wang, Yongfeng; Sanvito, Stefano; Hou, Shimin

doi:10.1063/1.4996745

Cited by 10 publications

(18 citation statements)

References 55 publications

(39 reference statements)

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“…Therefore, we can deduce that the conductance along the chain is much more favored in the case of the diamine molecule compared to that in the dithiol case. This feature has been illustrated theoretically in recent work on methyl sulfide-terminated alkane chains . Notice that similar reasoning can be performed on the same molecule connected to the gold and graphene electrodes.…”

supporting

confidence: 58%

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Symmetry Effects on Attenuation Factors in Graphene-Based Molecular Junctions

Zhang

Tao

et al. 2017

J. Phys. Chem. Lett.

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The unique structural and electronic characteristics of graphene make it an attractive contact for fundamental single-molecule electrical studies. With this in mind, we have probed here the electrical conductance of a molecular junction based on α,ω-diaminoalkane chains sandwiched between a gold and a graphene electrode. Using an STM based I(s) method combined with density functional theory-based transport calculations, we demonstrate that the resulting attenuation factor turns out to be much lower when compared to the standard molecular junction between two gold electrodes. This effect is attributed to asymmetric coupling of the molecule through strong chemisorption at the gold electrode and weaker van der Waals contact at graphene. Moreover, this asymmetric coupling induces higher conductance than that in the same hybrid metal-graphene molecular junction using standard thiol anchoring groups.

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supporting

confidence: 58%

“…This feature has been illustrated theoretically in recent work on methyl sulfide-terminated alkane chains. 28 Notice that similar reasoning can be performed on the same molecule connected to the gold and graphene electrodes. This feature is represented in Figure S2, where we have considered the isoelectronic density of states (DOS) at the Fermi level.…”

mentioning

confidence: 99%

Symmetry Effects on Attenuation Factors in Graphene-Based Molecular Junctions

Zhang

Tao

et al. 2017

J. Phys. Chem. Lett.

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“…In the thiomethyl system, we used artificial s-band electrodes (molecular hydrogen) at positions corresponding to a realistic geometry for coupling into the molecules. − The effect of the rest of the electrode was added as a constant γ = 1 eV in the Γ L/R matrices. This is done in the terminal hydrogens of the artificial electrodes.…”

Section: Methodsmentioning

confidence: 99%

When Current Does Not Follow Bonds: Current Density in Saturated Molecules

2019

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The tools commonly used to understand structure-property relationships in molecular conductance, inter-atomic currents and conductance eigenchannels, generally give us a sense of familiarity, with the chemical bonding framework and molecular orbitals reflected in the current. Here we show that while this picture is true for conjugated molecules, it breaks down in saturated systems. We investigate the current density in saturated chains of alkanes, silanes and germanes and show that the current density does not follow the bonds, but rather the nuclei define the diameter of a pipe through which the current flows. We discuss how this picture of current density can be used to understand details about the electron transport properties of these molecules. Understanding the spatial distribution of current through molecules, rather than simply the magnitude, provides a powerful tool for chemical insight into physical properties of molecules that are related to current flow.

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“…Dithiane has well-dened junction geometry that is very similar to -SMe binding motives. 31,32 Dithiane has two peaks in the 1D histogram which can be identied as junctions of two different lengths from the 2D histogram. Dithiane primarily adapts a chair conformation, which has sulfur lone-pairs available for bonding with the Au electrodes in equatorial and axial positions as illustrated in Fig.…”

Section: Dithianementioning

confidence: 99%