Theoretical analysis of geometry-correlated conductivity of molecular wire

Yin, Xing; Li, Yanwei; Zhang, Yan; Zhao, Jianwei

doi:10.1016/j.cplett.2006.02.020

Cited by 63 publications

(66 citation statements)

References 23 publications

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“…[54] Each molecular model was then sandwiched between two equilateral triangles of Au atoms, with an Au-Au bond length of 2.88 . [55,56] The thiol group loses a hydrogen atom when attached to the metal surface, thus forming a strong covalent bond that provides a good electrical contact between the molecule and the electrodes. Each sulfur atom was chemisorbed in the local energy minimum, that is, the hollow site on the Au clusters.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

“…Each sulfur atom was chemisorbed in the local energy minimum, that is, the hollow site on the Au clusters. [55][56][57][58][59][60][61] In this configuration, the small Au clusters were used to simulate the attachment to the AuA C H T U N G T R E N N U N G (111) surfaces. The relative positions of the Au atoms were frozen in each triangle, but the distances between the two clusters were relaxed during geometric optimization.…”

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

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Length‐Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions

et al. 2008

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Molecular wires are covalently bonded to gold electrodes--to form metal-molecule-metal junctions--by functionalizing each end with a -SH group. The conductance of a wide variety of molecular junctions is studied theoretically by using first-principles density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism. Based on the chain-length-dependent conductance of the series of molecular wires, the attenuation factor beta is obtained and compared with the experimental data. The beta value is quantitatively correlated to the molecular HOMO-LUMO gap. Coupling between the metallic electrode and the molecular bridge plays an important role in electron transport. A contact resistance of 6.0+/-2.0 Kohms is obtained by extrapolating the molecular-bridge length to zero. This value is of the same magnitude as the quantum resistance.

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Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Section: Experimental and Theoretical Methodsmentioning

confidence: 99%

Length‐Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions

et al. 2008

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“…[32] Each extended model consisted of an organic molecule sandwiched between two Au clusters (see the Supporting Information), with an AuÀAu bond length of 2.88 . [26,31,[33][34][35] The conjugated molecule was chemisorbed in the local energy minimum: the hollow site on the Au clusters with an AuÀS bond. [36,37] In this configuration, the small Au clusters were used for simulating the attachment to the Au(111) surfaces.…”

Section: Methodsmentioning

confidence: 99%

The Diversity of Electron‐Transport Behaviors of Molecular Junctions: Correlation with the Electron‐Transport Pathway

Gao

et al. 2010

ChemPhysChem

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We report the electron-transport behaviors of a number of molecular junctions composed of pi-conjugated molecular wires. From calculations performed by using density functional theory (DFT) combined with the non-equilibrium Green's function (NEGF) method, we found that the length-conductivity relations are diverse, depending on the particular molecular structures. The results reveal that the conductance-length dependence follows an exponential law for many conjugated molecules with a single channel, such as oligothiophene, oligopyrrole and oligophenylene. Therefore, a quantitative relation between the energy gap (E(g))(infinity) of the molecular wire and the attenuation factor beta can be defined. However, when the molecular wires have multichannels, the decay of conductance does not follow the exponential relation. For example, the conductance of porphyrin-based oligomers and fused thiophene decays almost linearly. The diversity of electron-transport behaviors of molecular junctions is directly dominated by the electron-transport pathway.

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“…Also Au nanowires promise applications in nanoelectronics, biomedicine, sensing and catalysis [13,14], especially after the discovery of quantum conductance through individual rows of suspended gold atoms [15]. Au nanowires and other nanostructures [16][17][18][19][20] with special features such as conductance [21,22] and transport properties [23,24] have been reported and also been at the focus of several theoretical studies [17, [25][26][27][28][29][30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Growth and properties of Au nanowires

Roldán

Ricart

Illas

2009

Molecular Simulation

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International audienceThe self assembling of Au nanoparticles into nanowires of different structure has been investigated by means of a periodic approach within density functional theory using a Au79 nanoparticle as building block. The density functional calculations show that the interaction of the Au nanoparticles takes place preferentially along the [111] direction, in agreement with experimental. The electronic structure of the different Au nanowires studied is found to be intermediate between that of the isolated nanoparticle and that of the bulk metal. This is perhaps not surprising but has important consequences for the chemistry of such nanostructures. Finally, calculations carried our for nanowires built from Cu, Ag and Au nanoparticles containing 38 atoms reveal that the self assembling mechanism is general but that the strength of the interaction is dictated by the chemical nature of the metal with Au being the coinage metal leading to stronger interaction between the nanoparticles

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Theoretical analysis of geometry-correlated conductivity of molecular wire

Cited by 63 publications

References 23 publications

Length‐Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions

Length‐Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions

The Diversity of Electron‐Transport Behaviors of Molecular Junctions: Correlation with the Electron‐Transport Pathway

Growth and properties of Au nanowires

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