Molecular electronics by the numbers

The paper gives an overview of recent work by the authors on first-principles, parameter-free calculations of electronic transport in molecules in the context of experimental measurements of current-voltage (I-V) characteristics of several molecules by Reed et al. The results show that the shape of I-V characteristics is determined by the electronic structure of the molecule in the presence of the external voltage whereas the absolute magnitude of the current is determined by the chemistry of individual atoms at the contacts. A three-terminal device has been modeled, showing gain. Finally, recent data that show large negative differential resistance and a peak that shifts substantially as a function of temperature have been accounted for. (C) 2001 Elsevier Science B.V. All rights reserved.