Dresden 2003 – wissenschaftliches Programm
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SYCN: Computational nanoscience - from materials to biology
SYCN 102: Computational Nanoscience: From Materials to Biology (Poster, gemeinsam mit SYSE)
SYCN 102.12: Poster
Dienstag, 25. März 2003, 19:00–21:00, ZEU/160
Simulation of Supra-molecular Nanowires — •Thomas Markert1,2, Ferdinand Jamitzky1, Frank Trixler1, Axel Gross2, and Wolfgang Heckl1 — 1LMU München — 2TU München
Using molecular-mechanic and quantum-mechanical simulations (force field calculations and density functional simulations) the structure of self-assembled nano-wires of Quinacridone has been clarified. The minimum of the total energy of the system has been calculated. It has been found that H-bonds stabilize the wire and probably act as bridges for the electron-conductivity. As is well known, the material under study (Quinacridone) behaves as a semi-conductor when measured in the bulk. For a nano-wire made of Quinacridone the electronic properties are largely unknown. In order to investigate the electronic properties quantum-mechanical calculations have been performed. The system has been minimized and the local density of states (LDOS) has been computed. The results are consistent with the measured scanning tunneling image. The density of states shows a band-gap that is characteristic for semi-conductors.