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

S. W. Cho, D. Newby, A. Demasi, K. E. Smith, L. F.J. Piper, T. S. Jones

Research output: Contribution to journalArticle

8 Citations (Scopus)

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.

Original languageEnglish
Article number184711
JournalJournal of Chemical Physics
Volume139
Issue number18
DOIs
Publication statusPublished - 2013 Nov 14

Fingerprint

Perylene
Electronic structure
electronic structure
X rays
Emission spectroscopy
x ray spectroscopy
spectroscopy
x rays
Photoelectron spectroscopy
orbitals
Hydrogen bonds
x ray absorption
absorption spectroscopy
synchrotron radiation
photoelectric emission
Molecular orientation
photoelectron spectroscopy
hydrogen bonds
density functional theory
Synchrotron radiation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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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)",
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.",
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Determination of the individual atomic site contribution to the electronic structure of 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA). / Cho, S. W.; Newby, D.; Demasi, A.; Smith, K. E.; Piper, L. F.J.; Jones, T. S.

In: Journal of Chemical Physics, Vol. 139, No. 18, 184711, 14.11.2013.

Research output: Contribution to journalArticle

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AU - Newby, D.

AU - Demasi, A.

AU - Smith, K. E.

AU - Piper, L. F.J.

AU - Jones, T. S.

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