Related papers: Dependence of Single Molecule Junction Conductance…
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…
Electronic conduction through single molecules is affected by the molecular electronic structure as well as by other information that is extremely difficult to assess, such as bonding geometry and chemical environment. The lack of an…
Porphyrin molecules can form stable single molecule junctions without anchoring groups. Adding thiol end groups and pyridine axial groups yields more stable junctions with an increased spread in low-bias conductance. This is a result of…
Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…
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)…
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…
We propose a mechanism which allows one to control the transmission of single electrons through a molecular junction. The principle utilizes the emergence of transmission sidebands when molecular vibrational modes are coupled to the…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…
Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to…
We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can…
This mini review focuses on conductance measurements through molecular junctions containing few tens of molecules, which are fabricated along two approaches: (i) conducting atomic force microscope contacting a self-assembled monolayers on…
We study the dc conductance of organic single-molecule contacts in the presence of external electromagnetic radiation (photoconductance). In agreement with previous predictions, we find that the radiation can lead to large enhancements of…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Coherent spin-dependent electronic transport is investigated in a molecular junction made of polymeric chain attached to ferromagnetic electrodes (Ni and Co, respectively). Molecular system is described by a simple Huckel model, while the…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
The effect of anchoring group on the electrical conductance of a single molecule bridging two Au electrodes was studied using di-substituted (isocyanide (CN-), thiol (S-) or cyanide (NC-)) benzene. The conductance of a single…
Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McConnell's theory for exponentially suppressed transport…
We calculate the zero temperature conductance and characteristic correlation functions of a molecule with a center of mass (CM) motion which modulates couplings to the leads. In the first model studied, the CM vibrational mode is…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…