Interfacing single molecules via nanoparticle networks
Lead PI:Prof. Stefano Sanvito
Abstract:In a close collaboration with experimentalists in the EU FP-7 framework, we approach the problem of interfacing nanoscopic molecules with macroscopic electrodes by using nanoscale intermediates. Our multiple-scale architecture, based on two-dimensional arrays of nanoparticles and metallic nanowires, provides reliable and robust access to electrical, optical and mechanical properties of molecular systems. Such system will be investigated theoretically by means of the density functional theory, as implemted in SIESTA code. In particular, we use various strongly correlated methods developed our group, including the atomic self-interaction scheme, the fully self-consistent self-interaction corrections method and the exact exchange scheme. Electron transport in molecular junctions will be investigated with our state of the art quantum transport code Smeagol (www.smeagol.tcd.ie). Smeagol combines density functional theory with the non-equilibrium Green’s function method for quantum transport and is capable of evaluating the I-V curves and inelastic spectra without the need of adjustable parameters.