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The integration of functional proteins into solid-state electronic devices remains a central challenge in molecular bioelectronics due to the fragile nature of protein structures and their complex charge-transport behaviour. Here, we…
Using molecular dynamics simulations of many junction stretching processes we analyze the thermopower of silver (Ag), gold (Au), and platinum (Pt) atomic contacts. In all cases we observe that the thermopower vanishes on average within the…
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain-length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is…
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…
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…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
Paired valence electrons forming covalent bonds in molecues are confined cooper pair correlations. High pressure dissociates molecules in solid H2S, SiH4, H2 etc. and form extended structures. However, valence electrons are resilient and…
We develop and validate an interatomic potential for ruthenium based on the embedded atom method framework with the Finnis/Sinclair representation. We confirm that the new potential yields a stable hcp lattice with reasonable lattice and…
We report on electronic transport calculations for self-assembled mono-layers (SAM) of 1,4-phenylene diisocyanide on Au(111) contacts. Experimentally one observes more structure (i.e peaks) within the measured conductance curve for this…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
At millimeter dimension or less, the conventional bonding technology in electronic assembly relies heavily on reflow soldering and suffers from severe performance and reliability degradation. Meanwhile, the traditional high temperature…
Our analysis of the contact formation processes undergone by Au, Ag and Cu nanojunctions, reveals that the distance at which the two closest atoms on a pair of opposing electrodes jump into contact is, on average, two times longer for Au…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
Two new photo-switchable terphenylthiazoles molecules are synthesized and self-assembled as monolayers on Au and on ferromagnetic Co electrodes. The electron transport properties probed by conductive atomic force microscopy in ultra-high…
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…
Solution-processable interlayers are an important building block for the commercialization of organic electronic devices such as organic solar cells. Here, the potential of cross-linking to provide an insoluble, stable and versatile charge…
We report on inelastic electron tunneling spectroscopy measurements carried out on single molecules incorporated into a mechanically controllable break-junction of Au and Pt electrodes at low temperature. Here we establish a correlation…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
Electrical resistivity in good metals, particularly noble metals such as gold (Au), silver (Ag), or copper, increases linearly with temperature ($T$) for $T > \Theta_{\mathrm{D}}$, where $\Theta_{\mathrm{D}}$ is the Debye temperature. This…