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The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
Extremely long coherence times, excellent single-qubit gate fidelities and two-qubit logic have been demonstrated with silicon metal-oxide-semiconductor spin qubits, making it one of the leading platforms for quantum information processing.…
The solid-state structures of organic charge transfer (CT) salts are critical in determining their mode of charge transport, and hence their unusual electrical properties, which range from semiconducting through metallic to superconducting.…
Understanding electrical characteristics and corresponding transport models at single molecular junctions is crucial. There have been many reports on organic compounds-based single molecular junctions. However, organometallic…
Systems of quantum dots (QD) connected to leads exhibit periodic conductance peaks as a function of gate voltage arising from the Coulomb blockade effect \cite{review1,review2,review3}. Much effort goes into minimizing the size of QDs and…
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single…
One of the ultimate goals of molecular electronics is to create technologies that will complement - and eventually supersede - Si-based microelectronics technologies. To reach this goal, electronic properties that mimic at least some of the…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
Recently Smit et al. [Nature 419, 906 (2002)] have reported that a single hydrogen molecule can form a bridge between Pt electrodes, which has a conductance close to one quantum unit, carried by a single channel. We present density…
We demonstrate the reversible in situ photoreduction of molecular junctions of phosphomolybdate [PMo12O40]3- monolayer self-assembled on flat gold electrodes, connected by the tip of a conductive atomic force microscope. The conductance of…
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…
Point contact spectroscopy on a H2O molecule bridging Pt electrodes reveals a clear crossover between enhancement and reduction of the conductance due to electron-vibration interaction. As single channel models predict such a crossover at…
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…
For nano-scale communications, there must be cooperation and simultaneous communication between nano devices. To this end, in this paper we investigate two-way (a.k.a. bi-directional) molecular communications between nano devices. If…
Electrical control of spins at the nanoscale offers significant architectural advantages in spintronics, because electric fields can be confined over shorter length scales than magnetic fields. Thus, recent demonstrations of electric-field…
The conductance of a single-atom contact is sensitive to the coupling of this contact atom to the atoms in the leads. Notably for the transition metals this gives rise to a considerable spread in the observed conductance values. The mean…
Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of…
We theoretically analyze the spectrum of a magnetic molecule when its charge and spin can couple to the molecular vibrations. More specifically, we show that the interplay between charge-vibron and spin-vibron coupling leads to a…
We investigate electrical conduction through individual oligopeptide molecules thiol-bonded between gold nanocontacts using ab initio and semi-empirical techniques. Our theory explains for the first time these molecules' experimentally…
We explore the merits of neural network boosted, principal-component-projection-based, unsupervised data classification in single-molecule break junction measurements, demonstrating that this method identifies highly relevant trace classes…