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- Chernenkaya, A., et al.
(författare)
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Microscopic origin of the charge transfer in single crystals based on thiophene derivatives : A combined NEXAFS and density functional theory approach
- 2016
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 145:3
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Tidskriftsartikel (refereegranskat)abstract
- 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.
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- Johnson, S.L., Heimann, P.A., Lindenberg, A.M., Jeschke, H.O., Garcia, M.E., Chang, Z., Lee, R.W., Rehr, J.J., Falcone, R.W.
(författare)
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Properties of liquid silicon observed by time-resolved X-ray absorption spectroscopy
- 2003
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Ingår i: Physical Review Letters. ; 91, s. 157403/1-4.
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Tidskriftsartikel (refereegranskat)
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