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Microscopic origin ...
Microscopic origin of the charge transfer in single crystals based on thiophene derivatives : A combined NEXAFS and density functional theory approach
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- Chernenkaya, A. (author)
- Johannes-Gutenberg University Mainz
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- Morherr, A. (author)
- Goethe University
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- Backes, S. (author)
- Goethe University
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- Popp, W. (author)
- Goethe University
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- Witt, S. (author)
- Goethe University
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- Kozina, X. (author)
- Johannes-Gutenberg University Mainz
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- Nepijko, S. A. (author)
- Johannes-Gutenberg University Mainz
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- Bolte, M. (author)
- Goethe University
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- Medjanik, K. (author)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- Öhrwall, G. (author)
- Lund University,Lunds universitet,MAX IV-laboratoriet,MAX IV Laboratory
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- Krellner, C. (author)
- Goethe University
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- Baumgarten, M. (author)
- Max Planck Institute for Polymer Research
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- Elmers, H. J. (author)
- Johannes-Gutenberg University Mainz
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- Schönhense, G. (author)
- Johannes-Gutenberg University Mainz
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- Jeschke, H. O. (author)
- Goethe University
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- Valentí, R. (author)
- Goethe University
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(creator_code:org_t)
- AIP Publishing, 2016
- 2016
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 145:3
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Abstract
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- We have investigated the charge transfer mechanism in single crystals of DTBDT-TCNQ and DTBDT-F4TCNQ (where DTBDT is dithieno[2,3-d;2′,3′-d′] benzo[1,2-b;4,5-b′]dithiophene) using a combination of near-edge X-ray absorption spectroscopy (NEXAFS) and density functional theory calculations (DFT) including final state effects beyond the sudden state approximation. In particular, we find that a description that considers the partial screening of the electron-hole Coulomb correlation on a static level as well as the rearrangement of electronic density shows excellent agreement with experiment and allows to uncover the details of the charge transfer mechanism in DTBDT-TCNQ and DTBDT-F4 TCNQ, as well as a reinterpretation of previous NEXAFS data on pure TCNQ. Finally, we further show that almost the same quality of agreement between theoretical results and experiment is obtained by the much faster Z+1/2 approximation, where the core hole effects are simulated by replacing N or F with atomic number Z with the neighboring atom with atomic number Z+1/2.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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- By the author/editor
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Chernenkaya, A.
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Morherr, A.
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Backes, S.
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Popp, W.
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Witt, S.
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Kozina, X.
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show more...
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Nepijko, S. A.
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Bolte, M.
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Medjanik, K.
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Öhrwall, G.
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Krellner, C.
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Baumgarten, M.
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Elmers, H. J.
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Schönhense, G.
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Jeschke, H. O.
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Valentí, R.
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Chemist ...
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Journal of Chemi ...
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Lund University