Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces

Benjamin Stadtmüller (), Daniel Lüftner, Martin Willenbockel, Eva M. Reinisch, Tomoki Sueyoshi, Georg Koller, Serguei Soubatch, Michael G. Ramsey, Peter Puschnig, F. Stefan Tautz and Christian Kumpf ()
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Benjamin Stadtmüller: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich
Daniel Lüftner: Institut für Physik, Karl-Franzens-Universität Graz
Martin Willenbockel: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich
Eva M. Reinisch: Institut für Physik, Karl-Franzens-Universität Graz
Tomoki Sueyoshi: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich
Georg Koller: Institut für Physik, Karl-Franzens-Universität Graz
Serguei Soubatch: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich
Michael G. Ramsey: Institut für Physik, Karl-Franzens-Universität Graz
Peter Puschnig: Institut für Physik, Karl-Franzens-Universität Graz
F. Stefan Tautz: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich
Christian Kumpf: Peter Grünberg Institut (PGI-3), Forschungszentrum Jülich

Nature Communications, 2014, vol. 5, issue 1, 1-7

Abstract: Abstract Although geometric and electronic properties of any physical or chemical system are always mutually coupled by the rules of quantum mechanics, counterintuitive coincidences between the two are sometimes observed. The coadsorption of the organic molecules 3,4,9,10-perylene tetracarboxylic dianhydride and copper-II-phthalocyanine on Ag(111) represents such a case, since geometric and electronic structures appear to be decoupled: one molecule moves away from the substrate while its electronic structure indicates a stronger chemical interaction, and vice versa for the other. Our comprehensive experimental and ab-initio theoretical study reveals that, mediated by the metal surface, both species mutually amplify their charge-donating and -accepting characters, respectively. This resolves the apparent paradox, and demonstrates with exceptional clarity how geometric and electronic bonding parameters are intertwined at metal–organic interfaces.

Date: 2014
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DOI: 10.1038/ncomms4685

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