Deformation of a 3.7-nm long molecular wire at a metallic step edge

Zambelli, Tomaso; Jiang, Ping; Lagoute, Jérôme; Grillo, Stefano; Gauthier, Sébastien; Gourdon, André; Joachim, Christian

doi:10.1103/physrevb.66.075410

Cited by 27 publications

(17 citation statements)

References 34 publications

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“…The carbon and hydrogen atoms in the tunneling junction were described by full standard 2s2p and 1s basis sets, respectively. Such a parametrization has been already used with success [53,54]. Notice that the tip apex is ended by a single atom supported by a perfect trigonal aggregate (its structure is threefold).…”

Section: B Stm Image Calculationsmentioning

confidence: 99%

Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene

et al. 2015

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The structural characterization of polycyclic aromatic hydrocarbon molecules adsorbed on graphene is of fundamental importance in view of the use of graphene or graphene nanoribbons for electronic applications. Before reaching this point, one has to determine the structure of the adsorbed molecules. Here, we study the case of benzene, coronene, and hexabenzocoronene on a graphene layer. First, the adsorption properties of single molecules are calculated using first-principles calculations at the level of density functional theory. We benefit from a recent scheme, particularly adapted for weakly adsorbed molecules, allowing us to precisely calculate the van der Waals contribution. Then, scanning tunneling microscopy (STM) is used to produce images of self-assembled molecules comparing different theoretical approaches to experimental observations. Finally, we consider the imaging of isolated molecules, and we show how the STM tip influences the molecule position by soft mechanical interaction during the scanning process.

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Section: B Stm Image Calculationsmentioning

confidence: 99%

Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene

et al. 2015

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“…Here, we show that the combination of the local and nonlocal probes STM and X-ray photoelectron diffraction (XPD) allows for a complete determination of the adsorption behaviour and configuration of a large organic adsorbate at low coverage. 2/9 At low coverage many adsorbates preferentially decorate surface defect sites like steps or kinks [12][13][14]. Depending on the electronic structure of the adsorbate, the electron rich / deficient regions below / above the step edges are preferred.…”

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confidence: 99%

Living on the edge: A nanographene molecule adsorbed across gold step edges

et al. 2008

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“…Therefore, modeling electronic properties of molecules interacting with non-pristine surfaces is crucial for understanding the relevant properties of realistic HIOS. Notably, stepped surfaces, especially step edge sites, have been proposed to be more suitable than flat surfaces for building ordered two-dimensional molecular structures at low coverage [15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Tuning the work function of stepped metal surfaces by adsorption of organic molecules

Jiang

et al. 2017

J. Phys.: Condens. Matter

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Understanding the binding mechanisms for aromatic molecules on transition-metal surfaces, especially with defects such as vacancies, steps and kinks, is a major challenge in designing functional interfaces for organic devices. One important parameter in the performance of organic/inorganic devices is the barrier of charge carrier injection. In the case of a metallic electrode, tuning the electronic interface potential or the work function for electronic level alignment is crucial. Here, we use density-functional theory (DFT) calculations with van der Waals (vdW) interactions treated with both screened pairwise (vdW surf ) and many-body dispersion (MBD) methods, to systematically study the interactions of benzene with a variety of stepped surfaces. Our calculations confirm the physisorptive character of Ag(2 1 1), Ag(5 3 3), Ag(3 2 2), Ag(7 5 5) and Ag(5 4 4) surfaces upon the adsorption of benzene. The MBD effects reduce the adsorption energies by about 0.15 eV per molecule compared to the results from the DFT + vdW surf method. In addition, we find that the higher the step density, the larger the reduction of the work function upon the adsorption of benzene. We also study the effect of vdW interactions on the electronic structure using a fully selfconsistent implementation of the vdW surf method in the Kohn-Sham DFT framework. We find that the self-consistent vdW surf effects increase the work function due to the lowered Fermi level and the increased vacuum level. As a result, the benzene/Ag(2 1 1) system has the lowest work function (3.67 eV) among the five adsorption systems, significantly smaller than the work function of the clean Ag(1 1 1) surface (4.74 eV). Our results provide important insights into the stability and electronic properties of molecules adsorbed on stepped metal surfaces, which could help in designing more appropriate interfaces with low work functions for electron transfer.

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Deformation of a 3.7-nm long molecular wire at a metallic step edge

Cited by 27 publications

References 34 publications

Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene

Adsorption and STM imaging of polycyclic aromatic hydrocarbons on graphene

Living on the edge: A nanographene molecule adsorbed across gold step edges

Tuning the work function of stepped metal surfaces by adsorption of organic molecules

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