相关论文: Electron transport through dipyrimidinyl-diphenyl …

Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…

We investigate the electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules suspended between gold (111) electrodes by first-principles calculations within the framework of density functional theory. It is found…

Controlling the direction and magnitude of both heat and electronic currents using rectifiers has significant implications for the advancement of molecular circuit design. In order to facilitate the implementation of new transport phenomena…

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…

Electron transport properties of a biphenyl molecule are studied based on the Green's function formalism. The molecule is sandwiched between two metallic electrodes, where each benzene ring is threaded by a magnetic flux $\phi$. The results…

We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…

We present the results of the modeling of proton translocation in finite H-bonded chains in the framework of two-stage proton transport model. We explore the influence of reorientation motion of protons, as well as the effect of electric…

A minimal model for coherent transport through a donor/acceptor molecular junction is presented. The two donor and acceptor sites are described by single levels energetically separated by an intramolecular tunnel barrier. In the limit of…

We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…

Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires containing fluorenone units. We show that the presence of side…

We study one-electron tunneling through atomic-scale one-dimensional wires in the presence of coherent electron-phonon (e-ph) coupling. We use a full quantum model for the e-ph interaction within the wire with open boundary conditions. We…

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)…

Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…

We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…

The one-dimensional effective Hamiltonian for a planar curvilinear quantum wire with arbitrary shape is proposed in the presence of the Rashba spin-orbit interaction. Single electron propagation through a device of two straight lines…

Based on density-functional theory calculations, we report a detailed study of the single-molecule charge-transport properties for a series of recently synthesized biphenyl-dithiol molecules [D. Vonlanthen et al., Angew. Chem., Int. Ed. 48,…

High electrical conductance molecular nanowires are highly desirable components for future molecular-scale circuitry, but typically molecular wires act as tunnel barriers and their conductance decays exponentially with length. Here we…

A Mn-porphyrin was contacted on Au(111) in a low-temperature scanning tunneling microscope (STM). Differential conductance spectra show a zero-bias resonance that is due to an underscreened Kondo effect according to many-body calculations.…

Electron transport characteristics through molecular wires are studied by using the Green's function formalism. Parametric calculations are performed based on the tight-binding model to investigate the transport properties through the…

Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…