Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)

Peiretti, Leonardo Federico; Quaino, Paola; Tielens, Frederik

doi:10.1021/acs.jpcc.6b08977

Cited by 21 publications

(21 citation statements)

References 69 publications

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“…2.2 eV). [82,83] This leads us to conclude that the S-Au bond is sensitive to the hybridization state if the carbon atom bound to the sulphur atom.…”

Section: Discussionmentioning

confidence: 95%

Rationalizing the formation of binary mixed thiol self-assembled monolayers

Nassoko

Seydou

Goldmann

et al. 2017

Materials Today Chemistry

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International audiencePeriodic DFT-D calculations are used to decipher the role of intermolecular forces on the stability of mixed linear thiol self-assembled monolayers (SAMs) on Au(111) and compared with experiment. The interaction energy is rationalized by quantifying its different contributions. The inter-chain interaction energy is shown to be in direct relation with the surface reconstruction and the formation of adatoms. The stability of the mixed SAM systems is predicted by calculations and validated with experiments. In order to describe predictively the segregation of binary thiol mixtures adsorption on Au surfaces a segregation descriptor is defined. This procedure is a promising step forward in the prediction of segregated SAMs leading to future functional nanomaterials, including Janus or patchy nanoparticles for optics, formulation and self-assembled patterns

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“…2.2 eV). [82,83] This leads us to conclude that the S-Au bond is sensitive to the hybridization state if the carbon atom bound to the sulphur atom.…”

Section: Discussionmentioning

confidence: 95%

Rationalizing the formation of binary mixed thiol self-assembled monolayers

Nassoko

Seydou

Goldmann

et al. 2017

Materials Today Chemistry

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“…The simple behavior observed for the reductive desorption of alkanethiol SAMs becomes more complex when aromatic or heterocyclic thiols are included in the same analysis since they have different S-Au bond strength [29], intermolecular forces dominated by π-π interactions, different surface coverage, and accordingly different surface structures [30]. In general they exhibit more positive E p values than those found for alkanethiol SAMs, a fact that has been associated with the aryl group that withdraws electrons from the Au surface easier than the aliphatic chains, thus favoring reductive desorption [31].…”

Section: A C C E P T E Dmentioning

confidence: 99%

The electrochemical stability of thiols on gold surfaces

Salvarezza

Carro

2018

Journal of Electroanalytical Chemistry

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In this paper we present a comparative analysis of the electrochemical stability of alkanethiols, aromatic and heterocyclic thiols on the Au(111) and Au(100) faces in relation to the theoretical energetic data. The peak potential and surface coverage are used as the key parameters to estimate the electrochemical stability while work function changes, adsorption energies and surface free energies calculated from periodic DFT, including van der Waals interactions, are used for the theoretical estimation. We find that the peak potentials do not correlate with work function changes and adsorption energies in particular for aromatic and heterocyclic thiols. In contrast, the reductive desorption potentials for the different thiols show a good correlation with the surface free energy of the SAMs estimated by density functional theory calculations. Surface coverage is a key factor that controls reductive desorption through van der Waals interactions.

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“…Our model is based on individual molecules, but cooperative twisting within the SAM may also be important 29 . The voltagedependent torque, 61V 2 pN.nm, exceeds the DFT-estimated counter-torque of 35 pN.nm at a threshold V t = 0.8 V in good agreement with experiment.…”

Section: Resultsmentioning

confidence: 99%

Optical probes of molecules as nano-mechanical switches

et al. 2020

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Molecular electronics promises a new generation of ultralow-energy information technologies, based around functional molecular junctions. Here, we report optical probing that exploits a gold nanoparticle in a plasmonic nanocavity geometry used as one terminal of a well-defined molecular junction, deposited as a self-assembled molecular monolayer on flat gold. A conductive transparent cantilever electrically contacts individual nanoparticles while maintaining optical access to the molecular junction. Optical readout of molecular structure in the junction reveals ultralow-energy switching of ∼50 zJ, from a nano-electromechanical torsion spring at the single molecule level. Real-time Raman measurements show these electronic device characteristics are directly affected by this molecular torsion, which can be explained using a simple circuit model based on junction capacitances, confirmed by density functional theory calculations. This nanomechanical degree of freedom is normally invisible and ignored in electrical transport measurements but is vital to the design and exploitation of molecules as quantum-coherent electronic nanodevices.

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Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)

Cited by 21 publications

References 69 publications

Rationalizing the formation of binary mixed thiol self-assembled monolayers

Rationalizing the formation of binary mixed thiol self-assembled monolayers

The electrochemical stability of thiols on gold surfaces

Optical probes of molecules as nano-mechanical switches

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