Berlin 2008 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 9: POSTERS Single Molecules, Biopolymers, Membranes
CPP 9.12: Poster
Monday, February 25, 2008, 16:45–19:00, Poster A
Understanding Molecular Transport — •Angelica Zacarias and Eberhard K.U. Gross — Institut für Theoretische Physik, Freie Universität Berlin, Germany
In the past, computers have grown increasingly powerful as their basic elements became smaller. Present-day silicon technology allows integrated circuits on the micron scale. With the advent of the new generation of High-k transistors the gate length reach sizes between 85-45nm. However to further reduce the size, device designs have to be replaced by new concepts which make use of the quantum mechanical effects that dominate the atomic scale. The basic idea of molecular electronics is to use single-molecules as the basic elements of the electronic devices. The flexibility of such “molecular transistors” originates in the sensitivity of the IV-characteristics to the subtle details of the molecules. Theoretical simulations of such systems can play a key role in unveiling the mechanisms that control molecular transport. Calculations have so far shown that the shape of IV characteristics is determined primarily by the electronic states of the molecule, as they evolve as a function of an applied bias, whereas the overall magnitude of the current is controlled by the details of the molecule-electrode contacts. Using a combined density-functional theory (DFT) and Green’s function approach we present the IV-characteristics of C60 sandwiched between two gold metallic tips. Among other results we will present an encouraging comparision with experimental results of the conductance properties of C60 on Au(111).