相关论文: Molecule-Electrode Interface Energetics in Molecul…
Energy and charge transfer between molecules and metal surfaces underpin heterogeneous catalysis, surface-enhanced spectroscopies and plasmon-driven chemistry, yet the microscopic origins of vibrational excitation at metal interfaces remain…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
Currently, molecular tunnel junctions are recognized as important active elements of various nanodevices. This gives a strong motivation to study physical mechanisms controlling electron transport through molecules. Electron motion through…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
A methodology for substantially increasing the magnitude of the electrokinetic streaming potential (Vs) from ~ 0.02 V to as large as ~ 1.6 V is proposed. This is done through deploying textured, liquid-filled surfaces (LFS), filled with low…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
We have fabricated a variety of novel molecular tunnel junctions based on self-assembled-monolayers (SAM) of two-component solid-state mixtures of molecular wires (1,4 methane benzene-dithiol; Me-BDT with two thiol anchoring groups), and…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…
We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
A theory of electronic transport through molecular wires is applied to analyze characteristics of a long-range electron transfer (ET) through molecular bridges in macromolecules with complex donor/acceptor subsystems. Assuming a coherent…
We explore theoretically the electroluminescence of single molecules. We adopt a local-electrode framework that is appropriate for scanning tunneling microscopy (STM) experiments where electroluminescence originates from individual…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
Understanding the properties of electronic transport across metal-molecule interfaces is of central importance for controlling a large variety of molecular-based devices such as organic light emitting diodes, nanoscale organic spin-valves…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…