Relating energy level alignment and amine-linked single molecule junction conductance

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DOI	Resolve DOI: https://doi.org/10.1021/nl100817h
Author	Search for: Dell’angela, M.; Search for: Kladnik, G.; Search for: Cossaro, A.; Search for: Verdini, A.; Search for: Kamenetska, M.; Search for: Tamblyn, I.; Search for: Quek, S. Y.; Search for: Neaton, J. B.; Search for: Cvetko, D.; Search for: Morgante, A.; Search for: Venkataraman, L.
Format	Text, Article
Subject	benzenediamine; density functional theory; metal−organic interface; Photoemission spectroscopy; single molecule conductance
Abstract	Using photoemission spectroscopy, we determine the relationship between electronic energy level alignment at a metal−molecule interface and single-molecule junction transport data. We measure the position of the highest occupied molecular orbital (HOMO) relative to the Au metal Fermi level for three 1,4-benzenediamine derivatives on Au(111) and Au(110) with ultraviolet and resonant X-ray photoemission spectroscopy. We compare these results to scanning tunnelling microscope-based break-junction measurements of single molecule conductance and to first-principles calculations. We find that the energy difference between the HOMO and Fermi level for the three molecules adsorbed on Au(111) correlate well with changes in conductance and agree well with quasiparticle energies computed from first-principles calculations incorporating self-energy corrections. On the Au(110) that presents Au atoms with lower-coordination, critical in break-junction conductance measurements, we see that the HOMO level shifts further from the Fermi level. These results provide the first direct comparison of spectroscopic energy level alignment measurements with single molecule junction transport data.
Publication date	2010-07-14
Publisher	American Chemical Society
In	Nano Letters 10, no. 7: 2470–2474.
Language	English
Peer reviewed	Yes
NRC publication	This is a non-NRC publication "Non-NRC publications" are publications authored by NRC employees prior to their employment by NRC.
NPARC number	23003168
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Record identifier	f92eeebf-2437-4ea2-838a-5823a08c7795
Record created	2018-05-03
Record modified	2020-05-30

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