相关论文: Current rectification by molecules with asymmetric…

We report first principles modeling of quantum tunneling through amorphous HfO$_2$ dielectric layer of metal-oxide-semiconductor (MOS) nanostructures in the form of n-Si/HfO$_2$/Al. In particular we predict that chemically modifying the…

In this paper we discuss two approximate methods previously suggested for modeling hyperfine spectral line emission for molecules whose collisional transitions rates between hyperfine levels are unknown. Hyperfine structure is seen in the…

We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…

We compute the spin current rectification coefficient of a non-equilibrium quantum dot subject to a spin bias and an {\it ac} charge bias with small amplitude. As a function of the position of the resonant level the spin current…

We present an original method to estimate the conductivity of a single molecule anchored to nanometric-sized metallic electrodes, using a Mechanically Controlled Break Junction (MCBJ) operated at room temperature in liquid. We record the…

We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…

Density-functional calculations are used to clarify the role of an ultrathin LiF layer on Al electrodes used in molecular electronics. The LiF layer creates a sharp density of states (DOS), as in a scanning-tunneling microscope (STM) tip.…

Controlling electronic transport through a single-molecule junction is crucial for molecular electronics or spintronics. In magnetic molecular devices, the spin degree-of-freedom can be used to this end since the magnetic properties of the…

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…

A path-integral hybrid Monte Carlo approach with enveloping bridging potentials (PIHMC-EBP) is proposed for calculating numerically exact tunneling splittings in molecular systems. The central idea is to construct an approximately…

Gold nanoclusters encapsulated with organic molecules are of great interest for its possible applications in the fields of molecular electronics, catalysis and medical science. Here we demonstrate that monolayer and bilayer films of…

Charge transport through metal-Mott-insulator interfaces is studied and compared with that through metal-band-insulator interfaces. For band insulators, rectification has been known to occur owing to a Schottky barrier, which is produced by…

Combining the features of molecular wires and femtosecond laser pulses gives the unique opportunity to optically switch electron currents in molecular devices with very high speed. Based on a weak-coupling approximation between wire and…

Since the first measurement of electron tunneling through an organic monolayer in 1971,(Mann and Kuhn, 1971) and the gedanken experiment of a molecular current rectifying diode in 1974,(Aviram and Ratner, 1974) molecular-scale electronics…

Digital images from crystals, as projected from the third spatial dimension and recorded in atomic resolution with any kind of real-world microscope, feature necessarily broken symmetries of the translation-periodicity-restricted Euclidean…

The propagation of high-energy electrons in crystals is in general a complicated multiple scattering problem. However, along high-symmetry zone axes the problem can be mapped to the time evolution of a two-dimensional (2D) molecular system.…

In a scanning transmission electron microscope (STEM), producing a high-resolution image generally requires an electron beam focused to the smallest point possible. However, the magnetic lenses used to focus the beam are unavoidably…

Nanopores that exhibit ionic current rectification (ICR) behave like diodes, such that they transport ions more efficiently in one direction than the other. Conical nanopores have been shown to rectify ionic current, but only those with at…

The electronic spectrum of a chemically contacted molecule in the junction of a scanning tunneling microscope can be modified by tip retraction. We analyze this effect by a combination of density functional, many-body perturbation and…