Electronic transport calculations for self-assembled monolayers of 1,4-phenylene diisocyanide on Au(111) contacts

Dahlke, Robert; Schollwöck, Ulrich

doi:10.1103/physrevb.69.085324

Cited by 18 publications

(19 citation statements)

References 22 publications

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“…For both geometries, and irrespective of the employed method, the low-bias transport is dominated by the LUMO. This is in qualitative agreement with previous results [58,59]. The DFT conductance values in these two examples are 4.8 × 10 −2 G 0 (TT1) and 0.14G 0 (TT2).…”

Section: Heat Dissipation In Benzene-based Single-molecule Junctionssupporting

confidence: 93%

Heat dissipation and its relation to thermopower in single-molecule junctions

et al. 2014

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Motivated by recent experiments, we present here a detailed theoretical analysis of the joule heating in current-carrying single-molecule junctions. By combining the Landauer approach for quantum transport with ab initio calculations, we show how the heating in the electrodes of a molecular junction is determined by its electronic structure. In particular, we show that in general heat is not equally dissipated in both electrodes of the junction and it depends on the bias polarity (or equivalently on the current direction). These heating asymmetries are intimately related to the thermopower of the junction as both these quantities are governed by very similar principles. We illustrate these ideas by analyzing single-molecule junctions based on benzene derivatives with different anchoring groups. The close relation between heat dissipation and 7

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Section: Heat Dissipation In Benzene-based Single-molecule Junctionssupporting

confidence: 93%

Heat dissipation and its relation to thermopower in single-molecule junctions

et al. 2014

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“…In addition, intermolecular interactions that also lead to conductance fluctuations are completely eliminated in the covered molecule because the intermolecular distance necessarily becomes large owing to the presence of the α‐CD molecule; an intermolecular distance of ≈15 Å was observed in X‐ray diffraction measurements. The influence of neighboring molecules at an intermolecular distance of 15 Å on the conductance is negligibly small 29. Therefore, we conclude that protection of a single‐molecule wire by using a covering molecule such as α‐CD is quite effective for the suppression of structural and hence conductance fluctuations in single‐molecule junctions.…”

Section: Resultsmentioning

confidence: 76%

Single‐Molecule Conductance of π‐Conjugated Rotaxane: New Method for Measuring Stipulated Electric Conductance of π‐Conjugated Molecular Wire Using STM Break Junction

Kiguchi

Nakashima

Tada

et al. 2012

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An electronic conductance with small fluctuations, which is stipulated in single-molecule junctions, is necessary for the precise control of single-molecule devices. However, the suppression of conductance fluctuations in conventional molecular junctions is intrinsically difficult because the fluctuations are related to the contact fluctuations and molecular motion. In the present study involving experimental and theoretical investigations, it is found that covering a single π-conjugated wire with an α-cyclodextrin molecule is a promising technique for suppressing conductance fluctuations. The conductance histogram of the covered molecular junction measured with the scanning tunneling microscope break-junction technique shows that the conductance peak for the covered junction is sharper than that of the uncovered junction. The covering technique thus has two prominent effects: the suppression of intramolecular motion, and the elimination of intermolecular interactions. Theoretical calculations of electronic conductance clearly support these experimental observations.

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“…We showed that the conductance of the π-stacked system decreased with the number of π molecules, and the decrease in conductance per unit of electron-transport distance was comparable to that of the conventional single-molecule junction. Dahlke et al investigated the effect of the surrounding molecules on the single phenylene diisocyanide molecule junction, by means of theoretical calculations [ 9 ]. The electronic structure and conductance of the phenylene diisocyanide molecule were affected by surrounding phenylene diisocyanide molecules when the distance between the molecules was less than 0.6 nm.…”

Section: Introductionmentioning

confidence: 99%

Effect of the environment on the electrical conductance of the single benzene-1,4-diamine molecule junction

Nakashima¹,

Takahashi²,

Kiguchi³

2011

Beilstein J. Nanotechnol.

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SummaryWe investigated the effect of the environment on the electrical conductance of a single benzene-1,4-diamine (BDA) molecule bridging Au electrodes, using the scanning tunneling microscope (STM). The conductance of the single BDA molecule junction decreased upon a change in the environment from tetraglyme, to mesitylene, to water, and finally to N2 gas, while the spread in the conductance value increased. The order of the conductance values of the single BDA molecule junction was explained by the strength of the interaction between the solvent molecules and the Au electrodes. The order of the spread in the conductance values was explained by the diversity in the coverage of the BDA molecule at metal electrodes and atomic and molecular motion of the single-molecule junction.

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Electronic transport calculations for self-assembled monolayers of 1,4-phenylene diisocyanide on Au(111) contacts

Cited by 18 publications

References 22 publications

Heat dissipation and its relation to thermopower in single-molecule junctions

Heat dissipation and its relation to thermopower in single-molecule junctions

Single‐Molecule Conductance of π‐Conjugated Rotaxane: New Method for Measuring Stipulated Electric Conductance of π‐Conjugated Molecular Wire Using STM Break Junction

Effect of the environment on the electrical conductance of the single benzene-1,4-diamine molecule junction

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