Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 91: [MA] Poster II
O 91.42: Poster
Freitag, 30. März 2012, 11:00–14:00, Poster A
Simulation of STM images and STS spectra of Metal-Phthalocyanine molecules on different substrates - comparing the DFT/NEGF and QME approach — •Torsten Hahn1 and Tim Ludwig2 — 1Institute of Theoretical Physics, TU Bergakademie Freiberg, Freiberg, Germany — 2Institute of Theoretical Physics, TU Dresden, Dresden, Germany
STM (scanning tunneling microscopy) and STS (scanning tunneling spectroscopy) experiments are the methods of choice to study the transport characteristics of single molecules in an well defined environment [1]. Metal Phthalocyanines are known to be promising candidates for applications in molecular spintronics. The interpretation of measured STM/STS data is crucial for the understanding of material properties. We compare theoretical results obtained from DFT - NEGF (density functional theory - non equilibrium green functions formalism) [2] and QME (quantum master equation) [3] investigations and discuss their impact on the interpretation of experimental data.
[1] C. Iacovita et. al., Phys. Rev. Lett. 101, 116602 (2008)
[2] C. Toher, I. Rungger, S. Sanvito, Phys. Rev. B 79, 205427 (2009)
[3] Timm, Phys. Rev. B 77, 195416 (2008)