相关论文: Fullerene-based molecular nanobridges: A first-pri…

The transport properties and electron states in cylinder nanowires of Dirac and Weyl semimetals are studied paying special attention to the structure and properties of the surface Fermi arcs. The latter make the electric charge and current…

We describe a quantum electromechanical system(QEMS) comprising a single quantum dot harmonically bound between two electrodes and facilitating a tunneling current between them. An example of such a system is a fullerene molecule between…

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find…

In this review article, we present a non-equilibrium quantum transport theory for transient electron dynamics in nanodevices based on exact master equation derived with the path integral method in the fermion coherent-state representation.…

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…

Applying a first-principles computational approach, we have systematically analyzed the effects of [2+2] cycloaddition oligomerization of fullerene C60 chains on their junction electronic and charge transport properties. For hypothetical…

We performed studies of coherent electronic transport through a single walled carbon nanotube. In the calculations multiple scattering on the contacts and interference processes were taken into account. Conductance is a composition of…

Electrical and thermal transport properties of C60 molecules are investigated with density-functional-theory based calculations. These calculations suggest that the optimum contact geometry for an electrode terminated with a single-Au atom…

We investigate the electronic transport properties of a folded graphene nanoribbon with monolayer nanoribbon contacts. We consider two possible foldings: either the nanoribbon can be folded onto itself in the shape of a hairpin with the…

We investigate the non-equilibrium transport properties of a disordered molecular nanowire. The nanowire is regarded as a quasi-one-dimensional organic crystal composed of self-assembled molecules. One orbital and a single random energy are…

The description of electron-electron interactions in transport problems is both analytically and numerically difficult. Here we show that a much simpler description of electron transport in the presence of interactions can be achieved in…

Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…

We describe charging a quantum dot induced electrostatically within a semiconducting graphene nanoribbon by electrons or holes. The applied model is based on a tight-binding approach with the electron-electron interaction introduced by a…

We address the quality of electrical contact between carbon nanotubes and metallic electrodes by performing first-principles calculations for the electron transmission through ideal 2- and 3-terminal junctions, thus revealing the physical…

Molecular junctions are a versatile test bed for investigating thermoelectricity on the nanoscale1-10 and contribute to the design of new cost-effective environmentally-friendly organic thermoelectric materials11. It has been suggested that…

We present first-principles calculations on electron transport through Na nanowires at finite bias voltages. The nanowire exhibits a nonlinear current-voltage characteristic and negative differential conductance. The latter is explained by…

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…

We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…

The lowest conductance step for a Ni nanocontact is anomalously small in comparison with the large expected number of conducting channels. We present electronic structure calculations for an extremely idealized Ni nanobridge consisting of…

We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…