Abstract
We have performed a theoretical analysis of current transport in oligophenylenvinylene (OPV) molecules based on the density functional tight-binding (DFTB) method, extended to the non-equilibrium Green's functions (NEGF) for the self-consistent computation of charge density and electronic transport. The results illustrate the importance of molecular features such as thiols bridges and functionalization groups in determining the transport characteristics of single molecules. © 2008 WILEY-VCH Verlag GmbH & Co. KGaA.