Related papers: Precursor configurations and post-rupture evolutio…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…
Many experiments have shown that the conductance histograms of metallic atomic-sized contacts exhibit a peak structure, which is characteristic of the corresponding material. The origin of these peaks still remains as an open problem. In…
We studied the noise spectra of molecule-free and molecule-containing mechanically controllable break junctions. Both types of junctions revealed typical 1/ f noise characteristics at different distances between the contacts with square…
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…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
We present a theoretical analysis aimed at understanding electrical conduction in molecular tunnel junctions. We focus on discussing the validity of coherent versus incoherent theoretical formulations for single-level tunneling to explain…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. Here, we investigate the behavior of a model molecular junction weakly coupled to external electrodes in the case where charging…
We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…
We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…
Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…
Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H$_2$ at cryogenic temperatures it has been shown that a peak near 1 $G{_0}$…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
Dynamic evolution of the connective neck in Al and Pb mechanically controllable break junctions was studied during continuous approach of electrodes at bias voltages V_b up to a few hundred mV. A high level of power dissipation (10^-4 -…
Gold-molecule-gold junctions can be formed by carefully breaking a gold wire in a solution containing dithiolated molecules. Surprisingly, there is little understanding on the mechanical details of the bridge formation process and…
The study of electron transport through single molecules is essential to the development of molecular electronics. Indeed, trends in electronic conductance through organic nanowires have emerged with the increasing reliability of electron…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
Structure-function relationships constitute an important tool to investigate the fundamental principles of molecular electronics. Most commonly, this involves identifying a potentially important molecular structural element, followed by…