Quantum transport through STM-lifted single PTCDA molecules

Pump, F.; Soubatch, S.; Tautz, F. S.; Cuniberti, G.; Rohlfing, M.; Temirov, R.; Neucheva, O.

doi:10.1007/s00339-008-4837-z

Journal Article

Quantum transport through STM-lifted single PTCDA molecules

Pump, F. ; Temirov, R. ; Neucheva, O. ; Soubatch, S. ; Tautz, F. S.FZJ* ; Rohlfing, M. ; Cuniberti, G.

2008
Springer Berlin

Applied physics / A 93, 335 - 343 (2008) [10.1007/s00339-008-4837-z]

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Please use a persistent id in citations: http://hdl.handle.net/2128/25410 doi:10.1007/s00339-008-4837-z

Abstract: Using a scanning tunneling microscope we have measured the quantum conductance through a PTCDA molecule for different configurations of the tip-molecule-surface junction. A peculiar conductance resonance arises at the Fermi level for certain tip to surface distances. We have relaxed the molecular junction coordinates and calculated transport by means of the Landauer/Keldysh approach. The zero bias transmission calculated for fixed tip positions in lateral dimensions but different tip-substrate distances show a clear shift and sharpening of the molecular chemisorption level on increasing the STM-surface distance, in agreement with experiment.

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Note: This work was partially funded by the Volkswagen Foundation (contract I/78 340), the German Research Foundation (DFG) Priority Program 1243 "Quantum transport at the molecular scale". The Center for Information Services and High Performance Computing (ZIH) at the Dresden University of Technology provided computation time. We are indebted to Aldo Di Carlo and Alessandro Pecchia for the gDFTB code and to Alessio Gagliardi, Rafael Gutierrez and Bo Song for fruitful discussions.

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