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The transport properties of a conduction junction model characterized by two mutually coupled channels that strongly differ in their couplings to the leads are investigated. Models of this type describe molecular redox junctions (where a…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
We propose an objective and robust method to extract the electrical conductance of single molecules connected to metal electrodes from a set of measured conductance data. Our method roots in the physics of tunneling and is tested on…
We have measured the effect of bonding of a CO molecule on the conductance of Au, Cu, Pt, and Ni atomic contacts at 4.2 K. When CO gas is admitted to the metal nano contacts, a conductance feature appears in the conductance histogram near…
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…
Conductance measurements of a molecular wire, contacted between an epitaxial molecule-metal bond and the tip of a scanning tunneling microscope, are reported. Controlled retraction of the tip gradually de-hybridizes the molecule from the…
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density…
The dynamics of a molecular junction consisting of a PTCDA molecule between the tip of a scanning tunneling microscope and a Ag(111) surface have been investigated experimentally and theoretically. Repeated switching of a PTCDA molecule…
Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…
Transistors, regardless of their size, rely on electrical gates to control the conductance between source and drain contacts. In atomic-scale transistors, this conductance is exquisitely sensitive to single electrons hopping via individual…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…
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 rate-equation approach is used to describe sequential tunneling through a molecular junction in the Coulomb blockade regime. Such device is composed of molecular quantum dot (with discrete energy levels) coupled with two metallic…
Molecular wires are essential components for future nanoscale electronics. However, the preparation of individual long conductive molecules is still a challenge. MMX metal-organic polymers are quasi-one-dimensional sequences of single…
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…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
Semiconductor quantum dot molecules are considered as promising candidates for quantum technological applications due to their wide tunability of optical properties and coverage of different energy scales associated with charge and spin…
The Kondo effect observed in recent STM experiments on transport through CoPc and TBrPP-Co molecules adsorbed on Au(111) and Cu(111) surfaces, respectively, is discussed within the framework of a simple model (Phys. Rev. Lett. {\bf 97},…
Atomic collapse is a phenomenon inherent to relativistic quantum mechanics where electron states dive in the positron continuum for highly charged nuclei. This phenomenon was recently observed in graphene. Here we investigate a novel…
Simulating percolation and critical phenomena of labelled species inside films composed of single-component linear homogeneous macromolecules using molecular Monte Carlo method in 3 dimensions, we study dependence of these conducting…