Related papers: Single-Molecule Circuits with Well-Defined Molecul…
We present a simple model of electrical transport through a metal-molecule-metal nanojunction that includes charging effects as well as aspects of the electronic structure of the molecule. The interplay of a large charging energy and an…
Using first principles simulations we perform a detailed study of the structural, electronic and transport properties of monoatomic platinum chains, sandwiched between platinum electrodes. First we demonstrate that the most stable atomic…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO…
We present a microscopic model for calculating the AC conductivity of a finite length line junction made up of two counter or co-propagating single mode quantum Hall edges with possibly different filling fractions. The effect of…
We consider electronic transport through break-junctions bridged by a single molecule in the Kondo regime. We describe the system by a two-channel Anderson model. We take the tunneling matrix elements to depend on the position of the…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the…
Molecular wires are essential components for future nanoscale electronics. However, the preparation of individual long conductive molecules is still a challenge. MMX metal-organic polymers are quasi-one-dimensional sequences of single…
Understanding the process of electron tunneling in chirality-induced single-molecule junctions is imperative for the development of nanoscale switching and artificial nanomotors. Based on the combined non-equilibrium Green functions…
Stable, single-molecule conducting-bridge configurations are typically identified from peak structures in a conductance histogram. In previous work on Pt with H$_2$ at cryogenic temperatures it has been shown that a peak near 1 $G{_0}$…
Quantum confined Au nanoclusters exhibit molecule-like properties, including atomic precision and discrete energy levels. The electrical conductivity of Au nanocluster films can vary by several orders of magnitude, and is determined by the…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
We calculate the conductance of atomic chains as a function of their length. Using the Density Matrix Renormalization Group algorithm for a many-body model which takes into account electron-electron interactions and the shape of the…
We present a first-principles study on the spin denpendent conductance of five single-atom magnetic junctions consisting of a magnetic tip and an adatom adsorbed on a magnetic surface, i.e., the Co-Co/Co(001) and Ni-X/Ni(001) (X=Fe, Co, Ni,…
One dimensional systems strongly enhance the quantum character of electron transport. Such systems can be realized in 5d transition metals Au, Pt and Ir, in the form of suspended monatomic chains between bulk leads. Atomic chains between…
The localization lengths of ultrathin disordered Au and Ag nanowires are estimated by calculating the wire conductances as functions of wire lengths. We study Ag and Au monoatomic linear chains, and thicker Ag wires with very small cross…
First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au nanotubes (Au(5, 3) and Au(5, 5)). For CO adsorption,…
We demonstrate sensitive detection of single charges using a planar tunnel junction 8.5nm wide and 17.2nm long defined by an atomically precise phosphorus doping profile in silicon. The conductance of the junction responds to a nearby gate…
Starting from exact eigenstates for a symmetric ring, we derive a low-energy effective generalized Anderson Hamiltonian which contains two spin doublets with opposite momenta and a singlet for the neutral molecule. For benzene, the singlet…