Related papers: Amine-Linked Single Molecule Circuits: Systematic …
We present a theoretical analysis aimed at understanding electrical conduction in molecular tunnel junctions. We focus on discussing the validity of coherent versus incoherent theoretical formulations for single-level tunneling to explain…
Single molecule junctions exhibit dynamic structural configurations that strongly influence their electronic and thermoelectric properties. Here, we combine conductance (G) and Seebeck coefficient (S) measurements using the novel AC based…
The effect of vibrational motion on resonant charge transport through single molecule junctions is investigated. The study is based on a combination of first-principles electronic structure calculations to characterize the system and…
Using photoemission spectroscopy, we determine the relationship between electronic energy level alignment at a metal-molecule interface and single-molecule junction transport data. We measure the position of the highest occupied molecular…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
We demonstrate that electronic transport through single molecules or molecular ensembles, commonly based on gold (Au) electrodes, can be extended to superconducting electrodes by combining gold with molybdenum-rhenium (MoRe). This…
We have measured the effect of bonding of a CO molecule on the conductance of Au, Cu, Pt, and Ni atomic contacts at 4.2 K. When CO gas is admitted to the metal nano contacts, a conductance feature appears in the conductance histogram near…
The process of creating an atomically defined and robust metallic tip is described and quantified using measurements of contact conductance between gold electrodes and numerical simulations. Our experiments show how the same conductance…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
Using a scanning tunneling microscope or mechanically controllable break junctions it has been shown that it is possible to control the formation of a wire made of single gold atoms. In these experiments an interatomic distance between…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
We reveal the role of aurophilic interactions in the formation and conductance of gold cyanide molecular wires of variable length-to-width ratios assembled at the tip of an STM break junction in ambient conditions. Specifically, we identify…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
Atomic-scale junctions are a powerful tool to study quantum transport, and are frequently examined through the mechanically controllable break junction technique (MCBJ). The junction-to-junction variation of atomic configurations often…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
With the objective to understand microscopic principles governing thermal energy flow in nanojunctions, we study phononic heat transport through metal-molecule-metal junctions using classical molecular dynamics (MD) simulations. Considering…
The evolution of electron conductance in the presence of inelastic effects is studied as an atomic gold contact is formed evolving from a low-conductance regime (tunneling) to a high-conductance regime (contact). In order to characterize…