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Title: Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)

We have studied the element and orbital-specific electronic structure of thin films of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) using a combination of synchrotron radiation-exited resonant x-ray emission spectroscopy, x-ray absorption spectroscopy, x-ray photoelectron spectroscopy, as well as density functional theory calculations. Resonant and non-resonant x-ray emission spectroscopies were used to measure the C and O 2p partial densities of state in PTCDA. Furthermore, resonant x-ray emission at the C and O K-edges is shown to be able to measure the partial densities of states associated with individual atomic sites. The flat molecular orientation of PTCDA on various substrates is explained in terms of the carbonyl O atom acting as a hydrogen-bond acceptor leading to multiple in-plane intermolecular C=O···H−C hydrogen bonding between carbonyl groups and the perylene core of the neighboring PTCDA molecules. We support this conclusion by comparison of our calculations to measurements of the electronic structure using element-, site-, and orbital-selective C and O K-edge resonant x-ray emission spectroscopy, and photoemission spectroscopy.
Authors:
 [1] ; ; ;  [2] ;  [3] ;  [4]
  1. Department of Physics, Yonsei University, Wonju, Gangwon-do 220-710 (Korea, Republic of)
  2. Department of Physics, Boston University, 590 Commonwealth Ave., Boston, Massachusetts 02215 (United States)
  3. Department of Physics, Applied Physics, and Astronomy, Binghamton University, State University of New York, Binghamton, New York 13902 (United States)
  4. Department of Chemistry, University of Warwick, Coventry CV4 7AL (United Kingdom)
Publication Date:
OSTI Identifier:
22251468
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTROSCOPY; CARBONYLS; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; HYDROGEN; PERYLENE; PHOTOEMISSION; SUBSTRATES; SYNCHROTRON RADIATION; THIN FILMS; X RADIATION; X-RAY PHOTOELECTRON SPECTROSCOPY; X-RAY SPECTROSCOPY