Related papers: Transmission eigenvalue distributions in highly-co…
Recent years have shown steady progress in research towards molecular electronics [1,2], where molecules have been investigated as switches [3-5], diodes [6], and electronic mixers [7]. In much of the previous work a Scanning Tunnelling…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain-length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is…
Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and it is now well understood within the framework of the non-interacting Landauer approach. Conversely,…
We investigate transport of spinless fermions through a single site dot junction of M one-dimensional quantum wires. The semi-infinite wires are described by a tight-binding model. Each wire consists of two parts: the non-interacting leads…
Electron transport is theoretically investigated in a molecular device made of anthracene molecule attached to the electrodes by thiol end groups in two different configurations (para and meta, respectively). Molecular system is described…
A system of two interacting cobalt atoms, at varying distances, was studied in a recent scanning tunneling microscope experiment by Bork et. al.[Nature Phys. 7, 901 (2011)]. We propose a microscopic model that explains, for all…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
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…
We develop a formalism for the evaluation of conduction eigenchannels of atomic-sized contacts from first-principles. The multiple scattering Korringa-Kohn-Rostoker (KKR) Green's function method is combined with the Kubo linear response…
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…
We consider one system in which the terminal dots of a one-dimensional quantum-dot chain couple equally to the left and right leads and study the influence of $\mathcal{PT}$-symmetric complex potentials on the quantum transport process. It…
We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…
Traditionally, the understanding of quantum transport, coherent and ballistic1, relies on the measurement of macroscopic properties such as the conductance. While powerful when coupled to statistical theories, this approach cannot provide a…
This review presents recent results on the physics of electron transport in molecular devices. The review is organized as follows. A brief description of molecular junction (MJ) technology is first given followed by an introduction to the…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
A new theoretical method is introduced to study coherent electron transport in an interacting multilevel quantum dot. The method yields the correct behavior both in the limit of weak and strong coupling to the leads, giving a unified…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…