Related papers: Amine-Linked Single Molecule Circuits: Systematic …
When an atomic-size break junction is mechanically stretched, the total conductance of the contact remains approximately constant over a wide range of elongations, although at the same time the transmissions of the individual channels…
Electron transport through a quantum dot coupled to superconducting leads shows a sharp conductance onset when a quantum dot orbital level crosses the superconducting coherence peak of one lead. We study superconducting single electron…
We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated…
Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…
The accurate determination of the lowest electron attachment ($EA$) and ionization ($IP$) energies for molecules embedded in molecular junctions is important for correctly estimating, \emph{e.g.}, the magnitude of the currents ($I$) or the…
Point contact spectroscopy on a H2O molecule bridging Pt electrodes reveals a clear crossover between enhancement and reduction of the conductance due to electron-vibration interaction. As single channel models predict such a crossover at…
Using an updated simulation tool, we examine molecular junctions comprised of benzene-1,4-dithiolate bonded between gold nanotips, focusing on the importance of environmental factors and inter-electrode distance on the formation and…
The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
A scanning tunneling microscope (STM) supplemented with a force sensor is used to study the mechanical properties of a novel metallic nanostructure: a freely suspended chain of single gold atoms. We find that the bond strength of the…
We present measurements of the electrical conductance $G$ at room temperature of mechanically controllable break junctions (MCBJ) fabricated from Au in different solvents (octane, DCM, DMSO, and toluene) and compare with measurements in air…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
We investigate the formation and evolution of Au-CO single-molecule break junctions. The conductance histogram exhibits two distinct molecular configurations, which are further investigated by a combined statistical analysis. According to…
A conducting bridge of a single hydrogen molecule between Pt electrodes is formed in a break junction experiment. It has a conductance near the quantum unit, G_0 = 2e^2/h, carried by a single channel. Using point contact spectroscopy three…
When a single molecule is connected to external electrodes by linker groups, the connectivity of the linkers to the molecular core can be controlled to atomic precision by appropriate chemical synthesis. Recently, the connectivity…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
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…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
We develop a new general formulation to explore light-driven electron transport through a single-molecule device with multiple pathways. Three individual systems are proposed including (i) a two-terminal molecular junction based on…
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However the experimental…
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…