Molecular conduction using the parameter-free bond-pair model

Abstract

In this work we calculate transport properties in metallic contact–nanodevice–metallic contact systems. For this purpose we use the own-developed bond-pair (BP) model to calculate selfconsistently both the electronic structure of the central molecule and its coupling with the leads. The I–V curves for the Al–Al4–Al system were evaluated and we have verified that the BP results are comparable with state-of-art calculations. Thus, the BP model, which offers a clear reading and interpretation of the relationship between the chemistry of the molecule and the I–V characteristics with an inexpensive computation effort, is a promissory approximation for the description and comprehension of experiments involving features of molecular electronic conduction of more complex devices.