TY  - JOUR
AU  - Puschnig, P.
AU  - Reinisch, E.-M.
AU  - Ules, T.
AU  - Koller, G.
AU  - Soubatch, S.
AU  - Ostler, M.
AU  - Romaner, L.
AU  - Tautz, F.S.
AU  - Ambrosch-Draxl, C.
AU  - Ramsey, M.G.
TI  - Orbital tomography: Deconvoluting photoemission spectra of organic molecules
JO  - Physical review / B
VL  - 84
IS  - 23
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-20701
SP  - 235427
PY  - 2011
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000298115400006
DO  - DOI:10.1103/PhysRevB.84.235427
UR  - https://juser.fz-juelich.de/record/20701
ER  -