Molecular conduction using the parameter-free bond-pair model

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. (c) 2005 Elsevier Ltd. All rights reserved.