A quasimolecular approach to the conductance of molecule-metal junctions: Theory and application to voltage-induced conductance switching

Article Abstract:

A simple methodology to study trends in conductance of molecule-metal junctions based on Density Functional Theory calculations of modified quasimolecular Green functions in a capacitor-like electric field is presented. The approach is based on a series of assumptions about the voltage spatial profile and the molecule-surface chemisorptive coupling in metal-molecule interfaces that seem to be validated for a number of junctions.

Biological Product (except Diagnostic) Manufacturing, Drugs, Molecular Biological Products, Usage, Electric properties, Biotechnology, Density functionals, Density functional theory, Quasiparticles (Physics), Chemical properties

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A conformational study of the influence of vibrations on conduction in molecular wires

Article Abstract:

The effect of molecular vibrations on electronic transport in molecular wires has been studied. Two cases were investigated. The first case corresponds to a one-dimensional tight-binding model wire, where the changes in conduction as a consequence of dimerization and soliton formation were determined. In the second case, an electron was injected on a p-benzene-dithiol molecule distorted along its different modes of vibration.

Molecular dynamics, Vibrational spectra

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Injection time in the metal oxide- molecule interface calculated within the tight-binding model

Article Abstract:

The injection time tau of the electron transfer from an excited electron state of a dye molecule to a semiconducting surface is studied. An analytical expression for the injection time as a function of excitation energy is derived.

Chemistry, Analytic, Analytical chemistry, Metallic oxides, Metal oxides

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