Journal Article

PreJuSER-19029

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Identifying Molecular Orbital Energies by Distance-Dependent Transition Voltage Spectroscopy

Lennartz, M. C.FZJ* ; Atodiresei, N.FZJ* ; Caciuc, V.FZJ* ; Karthäuser, S.FZJ*

2011
Soc. Washington, DC

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Please use a persistent id in citations: doi:10.1021/jp204240n

Abstract: Besides current-voltage spectroscopy, also transition voltage spectroscopy (TVS) becomes an interesting tool to investigate the energetic position of the molecular orbitals involved in the tunneling process. We used scanning tunneling spectroscopy to perform both spectroscopy techniques as a function of the tip-substrate distance. Employing our model system, benzoic acid on a Cu(110) surface, we could observe a step in the transition voltage using distance-dependent TVS. Combining the spectroscopic results with density functional theory based calculations, it was possible to identify the molecular orbitals responsible for charge transport. Moreover, it was found that different molecular orbitals are responsible for charge transport if varying STM tip-substrate distances are examined.

Keyword(s): J

Note: This work was funded by the DFG (Grant SPP1243). The computations were performed at JUROPA and JUGENE supercomputers at the Julich Supercomputer Centre, Forschungszentrum Julich, Germany.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)
2. Quanten-Theorie der Materialien (IAS-1)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)
5. Elektronische Materialien (PGI-7)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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