相关论文: Molecular conduction: paradigms and possibilities

An approach is presented to calculate characteristic current vs voltage curves for isolated molecules without explicit description of leads. The Hamiltonian for current-carrying molecules is defined by making resort to Lagrange multipliers,…

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…

Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…

We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…

We examine theoretically coherent electron transport through the single-molecule magnet Mn$_{12}$, bridged between Au(111) electrodes, using the non-equilibrium Green's function method and the density-functional theory. We analyze the…

Destructive quantum interference in electron transport through molecules provides an unconventional route for suppressing electric current. In this work we introduce "interference vectors" for each interference and use them to characterize…

We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…

We provide an alternative formulation of the exact calculation of the current-voltage characteristic of solar cells which have been modeled with a lumped parameters equivalent circuit with one or two diodes. Such models, for instance, are…

Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…

The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…

Zero temperature linear response conductance of molecules with Coulomb interaction and with various types of phonon modes is analysed together with local occupation, local moment, charge fluctuations and fluctuations of molecular…

We consider the shape of the curves of "Andreev" conductance of non-ballistic point contact NS heterosystems depending on the bias voltage at the contact. The obtained shape of those curves is caused by the contribution from the mechanism…

We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…

We study in detail, by experimental measurements, atomistic simulations and DFT transport calculations, the process of formation and the resulting electronic properties of atomic-sized contacts made of Au, Ag and Cu. Our novel approaches to…

Biological functions in each animal cell depend on coordinated operations of a wide variety of molecular motors. Some of the these motors transport cargo to their respective destinations whereas some others are mobile workshops which…

Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next generation technologies. A deeper understanding of carrier dynamics in molecular junctions is…

Metal/two-dimensional carbon junctions are characterized by using a nanoprobe in an ultrahigh vacuum environment. Significant differences were found in bias voltage (V) dependence of differential conductance (dI/dV) between edge- and…

The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…

Despite the remarkable progress in emerging solar cell technologies such as hybrid organic-inorganic perovskites, there are still significant limitations related to the stability of the devices and their non-ideal electrical behavior under…

Ion transport in biological and synthetic nanochannels is characterized by such phenomena as ion current fluctuations, rectification, and pumping. Recently, it has been shown that the nanofabricated synthetic pores could be considered as…