Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

TT: Fachverband Tiefe Temperaturen

TT 58: Poster Session Transport & Matter at Low Temperature

TT 58.22: Poster

Donnerstag, 14. März 2013, 15:00–19:00, Poster D

Combining master-equation and DFT for simulating STM images of single molecules: An ab-initio approach for the coupling-strength — •Tim Ludwig¹, Carsten Timm¹, Torsten Hahn², and Jens Kortus² — ¹U Dresden, Dresden, Germany — ²TU Freiberg, Freiberg, Germany

The power of STM imaging of single molecules lies in the spatial resolution and a well-defined contact with highly controllable contact strength. Traditional methods for simulating STM images, e.g., DFT + Tersoff-Hamann, combine a static single-particle density-of-states description of the scanned object with more or less artificial models for the tunneling amplitude between the object and the contacts. This can be inappropriate for the investigation of single molecules, as for example Coulomb blockade may occur. We propose a new ab-initio algorithm for the calculation of the tunneling amplitudes. Together with a master-equation approach, which models the full many-body dynamics of the scanned object, both limitations can be overcome.