Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)
- Department of Physics, Applied Physics, and Astronomy, Binghamton University, State University of New York, Binghamton, New York 13902 (United States)
- Department of Chemistry, University of Warwick, Coventry CV4 7AL (United Kingdom)
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.
- OSTI ID:
- 22251468
- Journal Information:
- Journal of Chemical Physics, Vol. 139, Issue 18; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
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