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

Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…

A new form of gold nanobridges has been recently observed in ultrahigh-vacuum experiments, where the gold atoms rearrange to build helical nanotubes, akin in some respects to carbon nanotubes. The good reproducibility of these wires and…

We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…

Transport of electrons through two-dimensional semiconductor structures on the nanoscale in the presence of perpendicular magnetic field depends on the interplay of geometry of the system, the leads, and the magnetic length. We use a…

We propose a mixed analytical-ab-initio method for the accurate calculation of the conductance in monovalent atomic wires. The method relies on the most general formula for ballistic transport through a monovalent wire, whose parameters can…

We calculate the current and electrostatic potential drop in metallic carbon nanotube wires self-consistently, by solving the Green's function and electrostatics equations in the ballistic case. About one tenth of the applied voltage drops…

We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…

Nanoelectronics devices, such as quantum dot systems or single-molecule transistors, consist of a quantum nanostructure coupled to a macroscopic external electronic circuit. Thermoelectric transport between source and drain leads is…

Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…

We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…

We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…

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…

Electronic transport is theoretically investigated in laterally confined semiconductor superlattices using the formalism of non-equilibrium Green's functions. The transport properties are calculated for nanowire superlattices of varying…

Coherent spin-dependent electronic transport is investigated in a molecular junction made of polymeric chain attached to ferromagnetic electrodes (Ni and Co, respectively). Molecular system is described by a simple Huckel model, while the…

A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…

(Dated: July 17, 2017) We calculate the electric charge current flowing through a vibrating molecular nanojunction, which is driven by an ac voltage, in its regime of nonlinear oscillations. Without loss of generality, we model the junction…

We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…

Electronic states and transport properties of double-wall carbon nanotubes without impurities are studied in a systematic manner. It is revealed that scattering in the bulk is negligible and the number of channels determines the average…

A practical, biologically motivated case of protein complexes (immunoglobulin G and FcRII receptors) moving on the surface of mastcells, that are common parts of an immunological system, is investigated. Proteins are considered as…

Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues,…