TY  - JOUR
AU  - Lennartz, M. C.
AU  - Atodiresei, N.
AU  - Caciuc, V.
AU  - Karthäuser, S.
TI  - Identifying Molecular Orbital Energies by Distance-Dependent Transition Voltage Spectroscopy
JO  - The journal of physical chemistry  / C
VL  - 115
SN  - 1932-7447
CY  - Washington, DC
PB  - Soc.
M1  - PreJuSER-19029
SP  - 15025 - 15030
PY  - 2011
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000293192100073
DO  - DOI:10.1021/jp204240n
UR  - https://juser.fz-juelich.de/record/19029
ER  -