相关论文: First-Principles conductance of nanoscale junction…

Nanoscale solid-solid contacts define a wealth of material behaviours from the electrical and thermal conductivity in modern electronic devices to friction and losses in micro- and nanoelectromechanical systems. For modern ultra-high…

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…

Molecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring conductance on thousands of freshly formed…

The conductance of breaking metallic nanojunctions shows plateaus alternated with sudden jumps, corresponding to the stretching of stable atomic configurations and atomic rearrangements, respectively. We investigate the structure of the…

Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…

A brief review of the nanoscale free-electron model of metal nanowires is presented. This continuum description of metal nanostructures allows for a unified treatment of cohesive and conducting properties. Conductance channels act as…

Electrochemical methods have recently become an interesting tool for fabricating and characterizing nanostructures at room temperature. Simplicity, low cost and reversibility are some of the advantages of this technique that allows to work…

Nanowires of different nature have been shown to self-assemble as a function of stress at the contact between two macroscopic metallic leads. Here we demonstrate for gold wires that the balance between various metastable nanowire…

Cluster-assembled metallic films show interesting electrical properties, both in the near-to-percolation regime, when deposited clusters do not form a complete layer yet, and when the film thickness is well above the electrical percolation…

We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…

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…

Structural transformations, electronic spectra and ballistic transport in pulled gold nanowires are investigated with ab initio simulations, and correlated with recent measurements. Strain-induced yield of an initial double-strand wire…

In solving the Schr\"odinger equation to simulate a nanoscale circuit, we note that the mean free path for electrons in some metals is as large as 48 nm. Thus, the wavefunction may propagate coherently through wires corresponding to the…

A new form of gold nanobridges has been recently observed in ultrahigh-vacuum experiments, where the gold atoms rearrange to build helical nanotubes, akin in some respects to carbon nanotubes. The good reproducibility of these wires and…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…

A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…

The evolution of the structure and conductance of an Al nanowire subject to a tensile stress has been studied by first-principles total-energy simulations. Our calculations show the correlation between discontinuous changes in the force…

Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…

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…

By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…