相关论文: Quantum Transport in a Biphenyl Molecule: Effects …
In the present review we make a comprehensive analysis of our understanding on electron transport in mesoscopic single-channel rings and multi-channel cylinders within a tight-binding framework. A spectacular mesoscopic phenomenon where a…
The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot…
We investigate the spin transport properties of molecules belonging to the acenes series by using density functional theory combined with the non-equilibrium Green's function approach to electronic transport. While short acenes are found to…
Magnetic switching of a single-molecule magnet (SMM) due to spin-polarized current is investigated theoretically. The charge transfer between the electrodes takes place via the lowest unoccupied molecular orbital (LUMO) of the SMM.…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
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…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
Nonequilibrium quantum transport is of central importance in nanotechnology. Its description requires the understanding of strong electronic correlations, which couple atomic-scale phenomena to the nanoscale. So far, research in correlated…
We report an investigation of electron conduction in oligophenyl based double barrier molecular device. We have carried out analytical calculations and numerical simulations on isolated molecules, consisting of aromatic "pi" conjugated…
We study the artificial molecular states formed in laterally coupled double semiconductor nanorings by systems containing one, two and three electrons. An interplay of the interring tunneling and the electron-electron interaction is…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
An analytical analysis is presented of the transport and capture of magnetic micro/nano-particles in a magnetophoretic microsystem that consists of an array of integrated soft-magnetic elements embedded beneath a microfluidic channel. 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)…
The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the…
We present a theoretical study of momentum-resolved tunneling between parallel two-dimensional conductors whose charge carriers have a (pseudo-)spin-1/2 degree of freedom that is strongly coupled to their linear orbital momentum. Specific…
It is demonstrated that non-equilibrium vibrational effects are enhanced in molecular devices for which the effective potential for vibrations is sensitive to the charge state of the device. We calculate the electron tunneling current…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
Experimental realization of two-dimensional boron sheets was reported very recently by Feng et. al. using molecular beam epitaxy on silver (111) surface. These boron sheets possess promising electronic and transport properties. We performed…
We study the impact of the valence and the geometry on the electronic structure and transport properties of different transition metal-benzene sandwich molecules bridging the tips of a Cu nanocontact. Our density-functional calculations…
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…