The Number of Transmission Channels Through a Single-Molecule Junction

Bergfield, Justin P.; Barr, Joshua; Stafford, Charles

doi:10.1021/nn1030753

Cited by 16 publications

(27 citation statements)

References 34 publications

(122 reference statements)

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“…The LandauerÀBüttiker theory is useful here. In the limit that only a single molecular conduction channel contributes to transport (which is reasonable for many molecules 56 ), the transmission function usually has a quasi-Lorentzian form 37…”

Section: Resultsmentioning

confidence: 99%

Quantitative Interpretations of Break Junction Conductance Histograms in Molecular Electron Transport

Quan¹,

Pitler²,

Ratner³

et al. 2015

ACS Nano

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We develop theoretical and computational tools for extracting quantitative molecular information from experimental conductance histograms for electron transport through single-molecule break junctions. These experimental setups always measure a combination of molecular conductance and direct electrode-electrode tunneling; our derivations explicitly incorporate the effects of such background tunneling. Validation of our models to simulated data shows that background tunneling is crucial for quantitative analyses (even in cases where it appears to be qualitatively negligible), and comparison to experimental data is favorable. Finally, we generalize these ideas to the case of molecules with a destructive interference feature and discuss potential signatures for interference in a conductance histogram.

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Section: Resultsmentioning

confidence: 99%

Quantitative Interpretations of Break Junction Conductance Histograms in Molecular Electron Transport

Quan¹,

Pitler²,

Ratner³

et al. 2015

ACS Nano

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“…Yet, while theoretical calculations can estimate the different conduction channels and their relation to the orbital structure [11][12][13][14][15][16] , experiments are mostly limited to measuring the overall conductance.…”

Section: Main Textmentioning

confidence: 99%

Probing the Orbital Origin of Conductance Oscillations in Atomic Chains

et al. 2014

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We investigate periodical oscillations in the conductance of suspended Au and Pt atomic chains during elongation under mechanical stress. Analysis of conductance and shot noise measurements reveals that the oscillations are mainly related to variations in a specific conduction channel as the chain undergoes transitions between zigzag and linear atomic configurations. The calculated local electronic structure shows that the oscillations originate from varying degrees of hybridization between the atomic orbitals along the chain as a function of the zigzag angle. These variations are highly dependent on the directionality and symmetry of the relevant orbitals, in agreement with the order-of-magnitude difference between the Pt and Au oscillation amplitudes observed in experiment. Our results demonstrate that the sensitivity of conductance to structural variations can be controlled by designing atomic-scale conductors in view of the directional interactions between atomic orbitals

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“…(A1) is the Green's function of the isolated molecule. This is determined exactly by first finding the few-body eigenstates {|ν } and eigenenergies E ν of the gas-phase molecule, and then using these to explicitly evaluate the molecular Green's function: 12,70 …”

Section: Acknowledgmentsmentioning

confidence: 99%

Effective field theory of interactingπelectrons

2012

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We develop a π-electron effective field theory (π-EFT) wherein the two-body Hamiltonian for a π-electron system is expressed in terms of three effective parameters: the π-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this π-EFT, we develop a model of screening in molecular junctions based on image multipole moments, and use this to investigate the reduction of the HOMO-LUMO gap of benzene. Beyond this, we also use π-EFT to calculate the differential conductance spectrum of the prototypical benzenedithiol-Au single-molecule junction and the π-electron contribution to the van der Waals interaction between benzene and a metallic electrode.

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The Number of Transmission Channels Through a Single-Molecule Junction

Cited by 16 publications

References 34 publications

Quantitative Interpretations of Break Junction Conductance Histograms in Molecular Electron Transport

Quantitative Interpretations of Break Junction Conductance Histograms in Molecular Electron Transport

Probing the Orbital Origin of Conductance Oscillations in Atomic Chains

Effective field theory of interactingπelectrons

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