Ab initio calculations of inelastic transport in atomic/molecular junctions and waveguide effects

摘要

To model electron transport through atomic/molecular junctions, we propose an efficient method using nonequilibrium Green's function theory combined with density functional theory. We have applied our method to atomic gold wire with gold electrodes and calculated elastic and inelastic conductance. We find that quantum confinement of the electrodes is an important issue for electron transport because of waveguide effects. The results show the important role of the phase factors between the modeled electrodes and the contact region.