Related papers: Formation and Evolution of Single Molecule Junctio…
Structural disorder is present in almost all experimental measurements of electronic transport through single molecules or molecular wires. To assess its influence on the conductance is computationally demanding, because a large number of…
In addition to the self-governing properties, tiny metallic colloids are the building blocks of larger particles. This topic has been the subject of many studies. This work discusses the results of three different experiments. Attained…
The inelastic scattering of electrons which carry current through a single-molecule junction is modeled by a quantum dot, coupled to electron reservoirs via two leads. When the electron is on the dot, it is coupled to a single harmonic…
Using scanning tunneling microscopy (STM), we investigated the evolution of electrical conductance between a Pb tip and Pb(111) surface from tunneling to atomic point contact at a site that was defined with atomic precision. We found that…
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…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
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…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in molecular junctions was observed by connecting a molecule…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…
We study the interaction between single apex atoms in a metallic contact, using the break junction geometry. By carefully 'training' our samples, we create stable junctions in which no further atomic reorganization takes place. This allows…
Linear conductance of junctions formed by graphene flakes with order of nanometer-thick electrodes attached at the corners of the flakes is studied. The explored structures have sizes up to 20000 atoms and the conductance is studied as a…
The stability of molecular junctions under transport is of the utmost importance for the field of molecular electronics. This question is often addressed within the paradigm of current-induced heating of nuclear degrees of freedom or…
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…
We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…
We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage…
Recent experiments showed that the last, single channel conductance step in monatomic gold contacts exhibits significant fluctuations as a function of stretching. From simulations of a stretched gold nanowire linked to deformable tips, we…
We show how one can measure the signal from slow jumps of a single molecule between metastable positions using a setup where the molecule is fixed to one lead, and one of the coupling strengths is controlled externally. Such a measurement…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…