First principles study of the aggregation of oligo and polythiophene cations in solution

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The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of {epsilon}{sub 0}. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for ... continued below

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Scherlis, D A; Fattebert, J & Marzari, N November 14, 2005.

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The stacking of positively charged (or doped) terthiophene oligomers and quaterthiophene polymers in solution is investigated applying a recently developed unified electrostatic and cavitation model for first-principles calculations in a continuum solvent. The thermodynamic and structural patterns of the dimerization are explored in different solvents, and the distinctive roles of polarity and surface tension are characterized and analyzed. Interestingly, we discover a saturation in the stabilization effect of the dielectric screening that takes place at rather small values of {epsilon}{sub 0}. Moreover, we address the interactions in trimers of terthiophene cations, with the aim of generalizing the results obtained for the dimers to the case of higher order stacks and nanoaggregates.

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PDF-file: 27 pages; size: 0 Kbytes

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  • Journal Name: The Journal of Chemical Physics; Journal Volume: 124

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  • Report No.: UCRL-JRNL-217096
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 888599
  • Archival Resource Key: ark:/67531/metadc885339

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  • November 14, 2005

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  • Sept. 21, 2016, 2:29 a.m.

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  • Nov. 28, 2016, 4:26 p.m.

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Scherlis, D A; Fattebert, J & Marzari, N. First principles study of the aggregation of oligo and polythiophene cations in solution, article, November 14, 2005; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc885339/: accessed October 22, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.