Related papers: Decoupling environmental modes from tunneling elec…
We investigate the influence of the measurement duration on quantum coherence in molecular mechanically controlled break junctions operating in a tetrahydrofuran (THF) partially wet phase. These systems represent a distinct class of…
Understanding the local structure of water at the interfaces of metallic electrodes is a key problem in aqueous-based electrochemistry. Nevertheless, a realistic simulation of such setup is challenging, particularly when the electrodes are…
Phase separation and transitions among different molecular states are ubiquitous in living cells. Such transitions can be governed by local equilibrium thermodynamics or by active processes controlled by biological fuel. It remains largely…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
We examine the robustness of single-molecule tunneling diodes to thermal-environmental effects. The diode comprises three fragments: two different conjugated chemical groups at the boundaries, and a saturated moiety in between, breaking…
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this…
Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…
We study quasiparticle tunneling in Josephson tunnel junctions embedded in an electromagnetic environment. We identify tunneling processes that transfer electrical charge and couple to the environment in a way similar to that of normal…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
A technique is presented, which creates MCB junctions that can be pivoted to any desirable angle. The MCB junction equipped with a specific glass liquid cell can be used to produce a MCB junction, of which the electrodes are covered with a…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
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)…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
We report a $^{13}$C-NMR study on the ambient-pressure metallic phase of the layered organic conductor $\theta$-(BEDT-TTF)$_{2}$I$_{3}$ [BEDT-TTF: bisethylenedithio-tetrathiafulvalene], which is expected to connect the physics of correlated…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
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 electronic properties of molecular conductors can be readily varied via physical or chemical pressure as it increases the bandwidth W; this enables crossing the Mott insulator-to-metal phase transition by reducing electronic…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
The effects of water wetting conditions on the transport properties of molecular nano-junctions are investigated theoretically by using a combination of classical molecular dynamics and first principles electronic transport calculations.…