A model for the calculation of the inelastic contribution to the electrical conduction in molecular wires is presented. Such a model is designed to be use in connection with ab initio calculations, where a suitable cluster models the metal-molecule-metal junction. The model is applied to the calculation of the inelastic contribution to the conductance for several molecules usually taken as models of molecular wires.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry