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  Electronic Structure of Low-Dimensional Carbon π-Systems

Garcia-Lastra, J. M., Boukahil, I., Qiao, R., Rubio, A., & Himpsel, F. J. (2016). Electronic Structure of Low-Dimensional Carbon π-Systems. The Journal of Physical Chemistry C, 120(23), 12362-12368. doi:10.1021/acs.jpcc.6b02530.

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ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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2016
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© American Chemical Society

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http://dx.doi.org/10.1021/acs.jpcc.6b02530 (Publisher version)
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 Creators:
Garcia-Lastra, Juan Maria1, Author
Boukahil, Idris2, Author
Qiao, Ruimin3, Author
Rubio, Angel4, 5, Author           
Himpsel, Franz J.2, Author
Affiliations:
1Department of Energy Conversion and Storage, Technical University of Denmark, 4000 Roskilde, Denmark, ou_persistent22              
2Department of Physics, University of Wisconsin-Madison , 1150 University Avenue, Madison, WI 53706, USA, ou_persistent22              
3Advanced Light Source, Lawrence Berkeley National Laboratory , Berkeley, CA 94720, USA, ou_persistent22              
4Nano-Bio Spectroscopy Group and ETSF Universidad del Pais Vasco CFM CSIC UPV/EHU MPC & DIPC , 20018 San Sebastian, Spain , ou_persistent22              
5Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 Abstract: X-ray absorption spectroscopy (XAS) is combined with density functional theory (DFT) to determine the orbitals of one- and two-dimensional carbon π-systems (lycopene, beta-carotene, retinal, retinol, retinoic acid, coronene, triphenylene). Considerable fine structure is observed for the transition from the C 1s level to the lowest unoccupied molecular orbital (LUMO) and explained by DFT. The wave functions of the one-dimensional chain molecules display the node structure of a vibrating string. The XAS transition energy is decomposed into contributions from the C 1s core level, the π* final state, and the electron–hole interaction. For the latter, we develop a simple model that accurately represents a full Δ-self-consistent field (ΔSCF) calculation. The distortion of the LUMO because of its interaction with the C 1s hole is investigated. These results illustrate the electronic states of prototypical π-bonded carbon structures with low-dimensional character, such as those used in molecular complexes for solar cells, confined graphene structures, and molecular wires.

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Language(s): eng - English
 Dates: 2016-05-062016-03-102016-05-182016-06-16
 Publication Status: Issued
 Pages: 7
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jpcc.6b02530
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Title: The Journal of Physical Chemistry C
  Abbreviation : J. Phys. Chem. C
Source Genre: Journal
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Publ. Info: Washington DC : American Chemical Society
Pages: - Volume / Issue: 120 (23) Sequence Number: - Start / End Page: 12362 - 12368 Identifier: ISSN: 1932-7447
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766