Foundations of Molecular Electronics — Charge Transport in Molecular Conduction Junctions

The most fundamental structure involved in molecular electronics is a molecular transport junction, consisting of one (ideally) or more molecules extending between two electrodes. These junctions combine the fundamental process of intramolecular electron transfer with the mixing of molecular and continuum levels at the electrodes and the nonequilibrium process of voltage-driven currents. Much of this book is devoted to the complicated but significant behaviors that arise from this conjunction. This introductory chapter attempts to sketch some of the principles and also some of the unresolved issues that characterize molecular transport junctions. Sections II-IV deal with fundamental ideas. These include an appropriate theoretical formulation of the conductance calculation in terms of non-equilibrium Green’s