Journal Article

PreJuSER-20701

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Orbital tomography: Deconvoluting photoemission spectra of organic molecules

Puschnig, P. ; Reinisch, E.-M. ; Ules, T. ; Koller, G. ; Soubatch, S. ; Ostler, M. ; Romaner, L. ; Tautz, F. S.FZJ* ; Ambrosch-Draxl, C. ; Ramsey, M. G.

2011
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/10864  doi:10.1103/PhysRevB.84.235427

Abstract: We study the interface of an organic monolayer with a metallic surface, i.e., PTCDA (3,4,9,10-perylene-tetracarboxylic-dianhydride) on Ag(110), by means of angle-resolved photoemission spectroscopy (ARPES) and ab initio electronic structure calculations. We present a tomographic method that uses the energy and momentum dependence of ARPES data to deconvolute spectra into individual orbital contributions beyond the limits of energy resolution. This provides an orbital-by-orbital characterization of large adsorbate systems without the need to invoke a sophisticated theory of photoemission, allowing us to directly estimate the effects of bonding on individual orbitals. Moreover, these experimental data serve as a most stringent test necessary for the further development of ab initio electronic structure theory.

Keyword(s): J

Note: We acknowledge financial support from the Austrian Science Fund (FWF), projects S97-04 and S97-14 and P21330-N20 and P23190-N16, and from the Deutsche Forschungsgemeinschaft, project TA-244. We further acknowledge the Helmholtz-Zentrum-Berlin, Electron storage ring BESSY II for provision of synchrotron radiation at beamline U125/2-SGM, and in particular we thank Dr. Christian Schussler-Langeheine for assistance. We would also like to thank Prof. Falko P. Netzer and Prof. Thomas Seyller for discussions. The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement number 226716.

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Contributing Institute(s):

1. Funktionale Nanostrukturen an Oberflächen (PGI-3)
2. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)
2. ELISA - European Light Sources Activities - Synchrotrons and Free Electron Lasers (226716) (226716)

Appears in the scientific report 2011

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