Related papers: Fullerene-based molecular nanobridges: A first-pri…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
We present atomistic calculations of quantum coherent electron transport through fulleropyrrolidine terminated molecules bridging a graphene nanogap. We predict that three difficult problems in molecular electronics with single molecules…
If a device like a graphene nanoribbon (GNR) has all its four corners attached to electric current leads, the device becomes a quantum junction through which two electrical circuits can interact. We study such system theoretically for…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a…
We present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for $C_{60} + C_{60}^+$ collisions. We predict that transient bonds between colliding fullerenes can significantly extend the…
A recursive Green's function method is employed to calculate the density-of-states, transmission function, and current through a 150 layer (3,3) armchair nanotorus (1800 atoms) with laterally attached metallic leads as functions of relative…
The thermoelectric transport through a molecular bridge is discussed, with an emphasis on the effects of inelastic processes of the transport electrons caused by the coupling to the vibrational modes of the molecule. In particular it is…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We investigate the electrical transport through a system of benzene coupled to metal electrodes by electron tunneling. Using electronic structure calculations, a semi--quantitative model for the pi-electrons of the benzene is derived that…
We report a numerical study of transport properties of a quantum dot with superconducting leads. We introduce a general phenomenological model of quantum dot transport, in which electron tunnel rates are computed within the Fermi's Golden…
We investigate protocols for optimal molecular detection with electromechanical nanoscale sensors in ambient conditions. Our models are representative of suspended graphene nanoribbons, which due to their piezoelectric and electronic…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
We studied theoretically ballistic electronic transport in a proposed mesoscopic structure - Quantum Cable. Our results demonstrated that Qauntum Cable is a unique structure for the study of mesoscopic transport. As a function of Fermi…
A new azobenzene-thiophene molecular switch is designed, synthesized and used to form self-assembled monolayers (SAM) on gold. An "on/off" conductance ratio up to 7x1E3 (with an average value of 1.5x1E3) is reported. The "on" conductance…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
Using the highly localized current of electrons tunneling through a double barrier Scanning Tunneling Microscope (STM) junction, we excite luminescence from a selected C$_{60}$ molecule in the surface layer of fullerene nanocrystals grown…
We present a theoretical study of spin-dependent transport through molecular wires bridging ferromagnetic metal nanocontacts. We extend to magnetic systems a recently proposed model that provides a em quantitative explanation of the…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…