相关论文: Atomically wired molecular junctions: Connecting a…

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…

Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…

Analytic results for the conductance of a molecular wire attached to mesoscopic tubule leads are obtained. They permit to study linear transport in presence of low dimensional leads in the whole range of parameters. In particular contact…

Using first-principles calculations based on density functional theory combined with the non-equilibrium Green's function approach, the transport behaviors of a single-molecule junction formed by benzenedithiol connected to gold electrodes…

Understanding the formation of metal-molecule contact at the microscopic level is the key towards controlling and manipulating atomic scale devices. Employing two isomers of bipyridine, $4, 4^\prime$ bipyridine and $2, 2^\prime$ bipyridine…

We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…

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…

Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. Here, we report a non-monotonic electro-mechanical response in a gold-ferrocene…

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…

The continuing miniaturization of microelectronics raises the prospect of nanometre-scale devices with mechanical and electrical properties that are qualitatively different from those at larger dimensions. The investigation of these…

We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…

Break junctions provide tip-shaped contact electrodes that are fundamental components of nano and molecular electronics. However, the fabrication of break junctions remains notoriously time-consuming and difficult to parallelize. Here we…

The single-molecule conductance of a 3-ring, conjugated azomethine was studied using the mechanically controlled breakjunction technique. Charge transport properties are found to be comparable to vinyl-based analogues; findings are…

Helicenes are inherently chiral polyaromatic molecules composed of all-ortho fused benzene rings possessing a spring-like structure. Here, using a combination of density functional theory and tight-binding calculations, it is demonstrated…

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 conductance of a single metal-molecule-metal junction depends critically on the conformations of the molecule. In the simple case of a biphenyl, two phenyl rings linked together by a single C-C bond, the conductance is expected to…

Based on first-principles calculations, we demonstrate that magnetism impedes the formation of long chains in break junctions. We find a distinct softening of the binding energy of atomic chains due to the creation of magnetic moments that…

The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…

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…

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…