Related papers: Current rectification in molecular junctions produ…

Density functional theory (DFT) simulations corrected by the intramolecular Coulomb repulsion U, are performed to evaluate the vibrational inelastic electron tunneling spectroscopy (IETS) of O_2 molecules on Ag(110). Semilocal DFT…

Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…

Asymmetric i/V curves with respect to the polarity of the voltage bias were observed in the Hg-Au junctions containing bilayers of alkanethiols of different chain length. Larger current resulted when a negative bias was applied to the metal…

Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…

Linear conductance through a quantum dot is calculated under a finite magnetic field using the modified perturbation theory. The method is based on the second-order perturbation theory with respect to the Coulomb repulsion, but the…

We examine an effect of acoustic phonon scattering on an electric conductivity of single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous…

Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…

We present a study of the charge transmission behavior of a series of dithiol polyenes in the context of molecular junctions. Using the Landauer theory and zero voltage approximation the Green's functions of the inserted molecules are…

We have studied the transport properties of a molecular device composed of donor and acceptor moieties between two electrodes on either side. The device is considered to be one-dimensional with different on-site energies and the…

We present a novel ab initio non-equilibrium approach to calculate the current across a molecular junction. The method rests on a wave function based full ab initio description of the central region of the junction combined with a tight…

We study the influence of laser radiation on the electron transport through a molecular wire weakly coupled to two leads. In the absence of a generalized parity symmetry, the molecule rectifies the laser induced current, resulting in…

We identify experimental signatures in the current-voltage (I-V) characteristics of weakly contacted molecules directly arising from excitations in their many electron spectrum. The current is calculated using a multielectron master…

Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…

We study the quantum transport and the nonequilibrium vibrational states of a quantum dot embedded between a normal and a superconducting lead with the charge on the quantum dot linearly coupled to a harmonic oscillator of frequency…

We investigate the effect of local electron correlations on transport through parallel quantum dots. The linear conductance as a function of gate voltage is strongly affected by the interplay of the interaction U and quantum interference.…

We have demonstrated transient charge localization effects with a driving high-frequency field of 7-fs, 1.5-cycle near infrared light in correlated organic conductors. In a layered organic conductor alpha-(BEDT-TTF)2I3 (BEDT-TTF:…

We study the ac charge and -spin transport through an orbital of a magnetic molecule with spin precessing in a constant magnetic field. We assume that the source and drain contacts have time-dependent chemical potentials. We employ the…

We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…

We investigate the effect of local Coulomb correlations on electronic transport through a variety of coupled quantum dot systems connected to Fermi liquid leads. We use a newly developed functional renormalization group scheme to compute…