相关论文: Tight binding description of the STM image of mole…

Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…

We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…

Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…

Scanning tunneling microscopy (STM) has been a fundamental tool to characterize many-body effects in condensed matter systems, from extended solids to quantum dots. STM of molecules decoupled from the supporting conductive substrate has the…

The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…

Modeling of electron transport through organic molecules is presented in order to interpret the experimental data of Rosink et al. [PRB 62, 10459 (2000)]. Such results are understand as coherent off-resonance tunneling through the junction…

Long range charge transfer experiments in DNA oligomers and the subsequently measured -- and very diverse -- transport response of DNA wires in solid state experiments exemplifies the need for a thorough theoretical understanding of charge…

A microscopic theory of the transport in a scanning tunnelling microscope (STM) set-up is introduced for \pi-conjugated molecules on insulating films, based on the density matrix formalism. A key role is played in the theory by the energy…

We study the relationship between the differential conductance and the local density of states in tight-binding tunnel junctions where the junction' geometry can be varied between the point-contact and the planar-contact limits. The…

We discuss the steady-state electronic transport in solid-state and molecular devices in the quantum regime. The decimation technique allows a comprehensive description of the electronic structure. Such a method is used, in conjunction with…

We study electron transport properties of some molecular wires and a unconventional disordered thin film within the tight-binding framework using Green's function technique. We show that electron transport is significantly affected by…

Scanning tunneling spectroscopy measures how a single electron with definite energy propagates between a sample surface and the tip of a scanning tunneling microscope. In the simplest description, the differential conductance measured is…

Asymmetric line shapes can occur in the transmission function describing electron transport in the vicinity of a minimum caused by quantum interference effects. Such asymmetry can be used to increase the thermoelectric efficiency of…

We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…

A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…

We report on the synthesis, STM imaging and theoretical studies of the structure, electronic structure and transport properties of linear chains of styrene and methyl-styrene molecules and their heterojunctions on hydrogen-terminated…

Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…

A theoretical model for tunneling spectroscopy employing tight-binding band structure, d-wave gap symmetry, group velocity, and tunneling directionality can exhibit a wide range of characteristics similar to the ones found in tunneling…

The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…

We present a fast and efficient tight-binding (TB) method for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal…