Adsorption of Amine Compounds on the Au(111) Surface:  A Density Functional Study

Hoft, R. C.; Ford, Michael J.; McDonagh, Andrew M.; Cortie, Michael B.

doi:10.1021/jp072494t

Cited by 133 publications

(136 citation statements)

References 24 publications

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“…This causes the –NH 2 group to be held parallel to the surface plane while the tail group (−OC 2 H 5 ) is tilted with respect to the surface normal237. This hence forms a bulky sheath to increase the interfacial resistance between the surface during electrodeposition and the solution to induce anisotropic growth of Au crystal.…”

Section: Resultsmentioning

confidence: 99%

Aminosilane-Assisted Electrodeposition of Gold Nanodendrites and Their Catalytic Properties

Hau

Yang

Liu

et al. 2017

Sci Rep

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A promising alternative route for the synthesis of three-dimensional Au dendrites was developed by direct electrodeposition from a solution of HAuCl4 containing 3-aminopropyltriethoxysilane (APTS). Ultraviolet-visible spectroscopy, fourier transform infrared spectroscopy and isothermal titration calorimetry were used to study the interaction of APTS in electrolyte. The effect of APTS on the formation of the hierarchical structure of Au dendrites was investigated by cyclic voltammetry, rotating disk electrode, electrochemical impedance spectroscopy and quartz crystal microbalance. The growth directions of the trunks and branches of the Au dendrites can be controlled by sweep-potential electrodeposition to obtain more regular structures. The efficacy of as-synthesised Au dendrites was demonstrated in the enhanced electro-catalytic activity to methanol electro-oxidation and the high sensitivity of glucose detection, which have potential applications in direct-methanol fuel cells and non-enzymatic electrochemical glucose biosensors, respectively.

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Section: Resultsmentioning

confidence: 99%

Aminosilane-Assisted Electrodeposition of Gold Nanodendrites and Their Catalytic Properties

Hau

Yang

Liu

et al. 2017

Sci Rep

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“…The molecule is bound to the surface through the nitrogen atom of the donor and the Au adatom. In previous work we have found that addition of an adatom yields a far greater interaction energy, by a factor of two, than adsorption onto a flat surface [22]. Recent conductance measurements of amine molecules bound to a gold surface suggest that the atop site is the most likely binding configuration [23].…”

Section: Methodsmentioning

confidence: 94%

Molecular rectifiers based on donor/acceptor assemblies: effect of orientation of the components' magnetic moments

Bera

Pal

2013

Nanoscale

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Abstract. We perform Density Functional Theory (DFT) calculations on molecular junctions consisting of a single molecule between two Au(111) electrodes. The molecules consist of an alkane or aryl bridge connecting acceptor, donor, or thiol endgroups in various combinations. The molecular geometries are optimised and wavefunctions and eigenstates of the junction calculated using the DFT method, and then the electron transport properties for the junction are calculated within the Non-Equilibrium Greens Function (NEGF) formalism. The current-voltage or i(V) characteristics for the various molecules are then compared. Rectification is observed for these molecules, particularly for the donor-bridge-acceptor case where the bridge is an alkane, with rectification being in the same direction as the original findings of Aviram and Ratner [1], at least for relatively large negative and positive applied bias. However, at smaller bias rectification is in the opposite direction and is attributed to the lowest unoccupied orbital associated with the acceptor group.Keywords. Molecular electronics, single molecule conductance, electron transport, ab-initio transport calculations, molecular junctions. IntroductionThe idea that a single molecule can act as a current rectifier dates back to at least 1974. Aviram and Ratner [1] proposed a model for electron transport through a molecule connected to external reservoirs that predicts rectifying behaviour by a certain class of molecules, consisting of donor and acceptor groups separated by an insulating σ-bridge, the so-called DσA molecules. Electrons can tunnel effectively through the σ-barrier from the acceptor to donor groups, once a sufficient bias is applied to allow donation from the cathode to acceptor and donor to anode. Tunneling in the opposite direction however is suppressed, giving the rectifying behaviour.Experimental verification of this idea was slow to follow, due to a lack of tools to probe single-molecule transport. Early attempts [2] were questionable due to the uncertainty in the source of the rectification. Metzger [3] presented further experimental results, where the DσA molecular junction was formed from a Langmuir-Blodgett multi-or monolayer with a second electrode deposited onto the L-B layer. The molecule was γ-(n-hexadecyl)quinolinum tricyanoquinodimethanide Substantial rectifying behaviour for the molecular junction was evident in the results with an asymmetry in the i(V) curve of several orders of magnitude between forward and reverse bias.In the intervening years there has been a wealth of further experimental and computational studies of molecular junctions and many aspects of the problem have been revealed (see, for example, [4][5][6][7] and references therein) such as the importance of the contact regions between molecule and electrode.

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“…Nonetheless, the STM results obtained in this work strongly implicate restructuring of the Au(111) surface, possibly driven by the need to accommodate The Journal of Physical Chemistry C Article adsorbing species. It seems that rubrene could be similar to methanelthiol and amine molecules 27 in forcing restructuring of the Au(111) surface, such as by producing gold adatoms under the conditions employed in this study. Neither dosing with rubrene in a vacuum, nor deposition of aromatic molecules, such as coronene and pentacene, from solution, would induce restructuring of Au(111).…”

Section: Desorption Of Rubrenementioning

confidence: 93%

Scanning Tunneling Microscopy Examination of Rubrene Deposited on Au(111) in Aqueous Solution

et al. 2015

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Rubrene has received much attention for its potential in the fabrication of organic thin film transistors (OTFTs), and the interface between rubrene and metal leads, such as those made of gold, is important in this context. In this study in situ scanning tunneling microscopy (STM) was used to examine rubrene molecules deposited on a Au(111) electrode from a 8 or 80 μM benzene dosing solution under potential control in 0.1 M perchloric acid. Immersion in either dosing solution for 10 min or longer yielded ordered structures featuring parallel stripes aligned in the ⟨121⟩ direction of the Au(111)-(1×1) surface. Unusual surface features of ragged step edges and one-atom-deep pits were observed on the heavily dosed Au (111) sample, which suggests unexpected rubrene-induced restructuring of the gold substrate. Roughly 0.1 monolayer gold adatoms were codeposited with rubrene molecules on the Au(111) electrode. Molecular-resolution STM imaging suggests an upright adsorption configuration of rubrene molecules anchored with two phenyl groups on the Au(111) electrode. Ordered rubrene adlattices were seen between 0.1 and 1.0 V (vs reversible hydrogen electrode), but disappeared at E < 0 V, leading to aggregates of gold atoms. These results lend support to the proposed restructuring of the gold surface.

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Adsorption of Amine Compounds on the Au(111) Surface: A Density Functional Study

Abstract: RECEIVED DATE Adsorption of Amine Compounds on the Au (111)

Cited by 133 publications

References 24 publications

Aminosilane-Assisted Electrodeposition of Gold Nanodendrites and Their Catalytic Properties

Aminosilane-Assisted Electrodeposition of Gold Nanodendrites and Their Catalytic Properties

Molecular rectifiers based on donor/acceptor assemblies: effect of orientation of the components' magnetic moments

Scanning Tunneling Microscopy Examination of Rubrene Deposited on Au(111) in Aqueous Solution

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