Related papers: Microscopic Theory, Analysis, and Interpretation o…
The appealing feature of molecular electronics is the possibility of exploiting functionality built within a single molecule. This functionality can be employed, for example, for sensing or switching purposes. Thus, ideally, the associated…
An experimental protocol which allows to perform conductance spectroscopy on organic molecules at low temperatures (T~30 K) has been developed. This extends the method of mechanically controlled break junctions which has recently…
Breakjunction experiments allow investigating electronic and spintronic properties at the atomic and molecular scale. These experiments generate by their very nature broad and asymmetric distributions of the observables of interest, and…
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…
Molecule-electrode contact atomic structures are a critical factor that characterizes molecular devices, but their precise understanding and control still remain elusive. Based on combined first-principles calculations and single-molecule…
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…
Students are taught several models of conductivity, both at the introductory and the advanced level. From early macroscopic models of current flow in circuits, through the discussion of microscopic particle descriptions of electrons flowing…
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…
Macroscopic assemblies of one- and two-dimensional materials promise to translate nanoscale electronic properties into device-scale performance, yet the microscopic principles governing charge transport in such networks remain unresolved.…
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…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
Frictional properties of interfaces with dynamic chemical bonds have been the subject of intensive experimental investigation and modeling, as it provides important insights into the molecular origin of the empirical rate and state laws,…
Electromigrated nanoscale junctions have proven very useful for studying electronic transport at the single-molecule scale. However, confirming that conduction is through precisely the molecule of interest and not some contaminant or metal…
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…
We investigate the problem of heat conduction across a molecular junction connecting two nanoparticles, both in vacuum and in a liquid environment, using classical molecular dynamics simulations. In vacuum, the well-known result of a length…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
We study the transport through a molecular junction exhibiting interference effects. We show that these effects can still be observed in the presence of molecular vibrations if Coulomb repulsion is taken into account. In the Kondo regime,…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…