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Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA)
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Cho, S. W., Newby, D. (David), DeMasi, Alex, Smith, K. E. (Kevin E.), Piper, L. F. J. and Jones, T. S. (Tim S.) (2013) Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA). The Journal of Chemical Physics, Volume 139 (Number 18). Article number 184711. doi:10.1063/1.4829764 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.4829764
Abstract
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.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Library of Congress Subject Headings (LCSH): | Organic semiconductors, Electronic structure | ||||
Journal or Publication Title: | The Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 2013 | ||||
Dates: |
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Volume: | Volume 139 | ||||
Number: | Number 18 | ||||
Page Range: | Article number 184711 | ||||
DOI: | 10.1063/1.4829764 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | National Science Foundation (U.S.) (NSF), National Research Foundation of Korea (NRF), United States. Department of Energy. Office of Basic Energy Sciences (OBES), United States. Department of Energy. Office of Science, Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | CHE-0807368 (NSF); 2013R1A1A4A01011392 (MoE); DE-AC02-98CH10886 (DoE); |
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