Integrating individual molecules into electrical circuits, often termed as " Molecular Electronics " , is currently a focus research area because it can not only meet the increasing technical demands of the miniaturization of traditional Si-based electronic devices, but also provide an ideal window of exploring the intrinsic properties of materials at the molecular level. Indeed, over the past ...

Quantum interference in coherent transport through single molecular rings may provide a mechanism to control the current in molecular electronics. We investigate its applicability, using a single-particle Green function method combined with ab initio electronic structure calculations. We find that the quantum interference effect (QIE) is strongly dependent on the interaction between molecular p...

We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory for the electronic properties. The system, modeled after a self-assembled monolayer, consists of benzylmercaptane molecules sandwiched between gold electrodes....

We present a synergetic effort of a group of theorists to characterize a molecular electronics device through a multiscale modeling approach. We combine electronic-structure calculations with molecular dynamics and Monte Carlo simulations to predict the structure of self-assembled molecular monolayers on a metal surface. We also develop a novel insight into molecular conductance, with a particu...

This review discusses the analytical characterization of molecular electronic devices and structures relevant thereto. In particular, we outline the methods for probing molecular junctions, which contain an ensemble of molecules between two contacts. We discuss the analytical methods that aid in the fabrication and characterization of molecular junctions, beginning with the confirmation of the ...