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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)…
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…
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
We carry out a layer-by-layer investigation to understand electron transport across metal-insulator-metal junctions. Interfacial structures of junctions were studied and characterized using first-principles density functional theory within…
The electrical transport properties of atomic-scale conductors are reviewed, with an emphasis on the relations of this problem with studies on quantum size effects in metallic clusters. A brief introduction is given of the natural formalism…
We present results of electronic structure calculations for well-relaxed Au/benzene-1,4-dithiol/Au molecular contacts, based on density functional theory and the generalized gradient approximation. Electronic states in the vicinity of the…
We study the low-energy electronic properties of a junction made of two crossed metallic carbon nanotubes of general chiralities. We derive a tight binding tunneling matrix element that couples low-energy states on the two tubes, which…
This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the \emph{ab initio} band structure. The transport properties of…
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…
The cohesion and conductance of a point contact in a two-dimensional metallic nanowire are investigated in an independent-electron model with hard-wall boundary conditions. All properties of the nanowire are related to the Green's function…
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…
We study conductance across a twisted bilayer graphene coupled to single-layer graphene leads in two setups: a flake of graphene on top of an infinite graphene ribbon and two overlapping semi-infinite graphene ribbons. We find conductance…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the…
Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…
We investigate electronic transport through two types of conjugated molecules. Mechanically controlled break-junctions are used to couple thiol endgroups of single molecules to two gold electrodes. Current-voltage characteristics (IVs) of…
We present a systematic ab-initio study of the length dependence of the thermopower in molecular junctions. The systems under consideration are small saturated and conjugated molecular chains of varying length attached to gold electrodes…
Recent electronic transport experiments using metallic contacts attached to proteins identified some 'stylized facts' which contradict conventional wisdom that increasing either the spatial distance between the electrodes or the temperature…
We report measurements of the Casimir force between a gold sphere and a silicon surface with an array of nanoscale, rectangular corrugations using a micromechanical torsional oscillator. At distance between 150 nm and 500 nm, the measured…
We present a qualitative model for a fundamental process in molecular electronics: the change in conductance upon bond breaking. In our model a diatomic molecule is attached to spin-polarized contacts. Employing a Hubbard Hamiltonian,…