Related papers: Quantum interference through gated single-molecule…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
Quantum interference effects and decoherence mechanisms in single-molecule junctions are analyzed employing a nonequilibrium Green's function approach. Electrons tunneling through quasi-degenerate states of a nanoscale molecular junction…
Electronic transport characteristics through a single phenalenyl molecule sandwiched between two metallic electrodes are investigated by the use of Green's function technique. A parametric approach, based on the tight-binding model, is used…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We investigate the interplay of quantum interference effects and electronic-vibrational coupling in electron transport through single-molecule junctions, employing a nonequilibrium Green's function approach. Our findings show that inelastic…
Quantum interference can profoundly affect charge transport in single molecules, but experiments can usually measure only the conductance at the Fermi energy. Because in general the most pronounced features of the quantum interference are…
We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…
Quantum interference in coherent transport through single molecular rings may provide a mechanism to control current in molecular electronics. We investigate its applicability by using a single-particle Green function method combined with…
We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…
A Green's function formalism to analyze the scattering properties in confined geometries is developed. This includes scattering from a central field inside the guide created e.g. by impurities. For atomic collisions our approach applies to…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…
A polaron model proposed as a possible mechanism for nonlinear conductance [Galperin M, Ratner M A, and Nitzan A 2005 Nano Lett. 5 125-30] is revisited with focus on the differences between the weak and strong molecule-lead coupling cases.…
With the help of a multi-configurational Green's function approach we simulate single-electron Coulomb charging effects in gated ultimately scaled nanostructures which are beyond the scope of a selfconsistent mean-field description. From…
A multi-level Anderson model is employed to simulate the system of a nanostructure tunnel junction with any number of one-particle energy levels. The tunneling current, including both shell-tunneling and shell-filling cases, is…
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…
Quantum transport for different models of isomer molecules attached to two semi-infinite leads is studied on the basis of Green's function technique. Electronic transport properties are significantly affected by (a) the relative position of…
We analyze quantum interference and decoherence effects in single-molecule junctions both experimentally and theoretically by means of the mechanically controlled break junction technique and density-functional theory. We consider the case…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
A simple model of noninteracting electrons with a separable one-body potential is used to discuss the possible pole structure of single particle Green's functions for fermions on unphysical sheets in the complex frequency plane as a…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…