Regensburg 2004 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 47: Quantendr
ähte und Korrelationseffekte

HL 47.4: Vortrag

Freitag, 12. März 2004, 11:45–12:00, H15

Numerical calculation of electronic transport in molecular wires — •Robert Dahlke and Ulrich Schollwöck — LMU – Sektion Physik, Lehrstuhl von Delft, Theresienstr. 37, 80333 München

We present a numerical method for the calculation of electronic transport through molecular systems. It combines quantum chemistry with a scattering matrix approach to calculate a bias dependent transmission function. The current is obtained by use of the Landauer formula. The method can be used for STM-image calculations and can also be applied for studying transport properties of molecular wires. We present results for current/voltage calculations of self-assembled mono-layers of (1,4)-phenylene diisocyanide molecules attached to gold leads and compare them to experimental data.