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Theoretical and experimental studies of the interaction between sodium and oligothiophenes
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology. Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires, Université de Mons-Hainaut, Mons, Belgium.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
Ecole Polytechnique de Montréal, Centre de Recherche Appliquée Sur les Polymères (CRASP), Département de Génie Chimique, Case Postale 6079, Succursale A, Montréal, Québec, H3C 3A7 Canada.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
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1996 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 53, no 24, 16327-16333 p.Article in journal (Refereed) PublishedText
Abstract [en]

Quantum-chemical calculations and ultraviolet photoelectron spectroscopy (UPS) measurements have been performed in order to study the interaction between sodium and oligothiophenes, with a focus on the origin of experimentally observed relaxation energy effects in alkali-metal-doped conjugated molecules. Upon doping of a -sexithienylene (α-6T) with sodium atoms, (1) a broad feature appears in the valence band, in an energy region corresponding to the band gap in pristine α-6T, and (2) certain structural features in the valence band shift towards lower binding energies in the doped material. In particular, upon doping, a structural peak related to electronic levels mainly localized to the sulfur and b-carbon atoms destabilizes to an energy corresponding to that of the valence-band edge in pristine α-6T. The results of ab initio Hartree-Fock and local-spin-density calculations on α-trithienylene and bithiophene are consistent with the experimental data, and allow for an assignment of these destabilization effects in terms of initial-state relaxations. We stress that similar destabi-lization effects, reported for other alkali-metal-doped conjugated systems, had previously been proposed to be associated with final-state electronic screening, i.e., a dynamic artifact within the UPS measurements; this is in contradiction to the results of our ab initio theoretical studies. Our present results show that all structural features in the UPS data are contained in the results of sufficiently complete quantum chemical calculations.

Place, publisher, year, edition, pages
American Physical Society , 1996. Vol. 53, no 24, 16327-16333 p.
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Chemical Sciences Physical Sciences
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URN: urn:nbn:se:liu:diva-124179DOI: 10.1103/PhysRevB.53.16327ISI: A1996WR76200035OAI: oai:DiVA.org:liu-124179DiVA: diva2:896207
Available from: 2016-01-20 Created: 2016-01-20 Last updated: 2016-02-01Bibliographically approved

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Lögdlund, MichaelDannetun, PerSalaneck, William R.
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Department of Physics, Chemistry and BiologyThe Institute of Technology
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