Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation

Damián A. Scherlis; Jean Luc Fattebert; Nicola Marzari

doi:10.1063/1.2198811

Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation

Damián A. Scherlis, Jean Luc Fattebert, Nicola Marzari

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10 Scopus citations

Abstract

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 ε0. 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.

Original language	English
Article number	194902
Journal	Journal of Chemical Physics
Volume	124
Issue number	19
DOIs	https://doi.org/10.1063/1.2198811
State	Published - May 21 2006
Externally published	Yes

Funding

This research was supported by the MURI Grant No. DAAD 19-03-1-0169, by the Institute of Soldier Nanotechnologies, Contract No. DAAD-19-02-D0002, and by Fundación Antorchas. A portion of this work was performed under the auspices of the U.S. Department of Energy by University of California Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48.

Funders	Funder number
Institute of Soldier Nanotechnologies	DAAD-19-02-D0002
Lawrence Livermore National Laboratory	W-7405-Eng-48
Fundación Antorchas
Multidisciplinary University Research Initiative	DAAD 19-03-1-0169

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abstract = "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 ε0. 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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AB - 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 ε0. 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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Stacking of oligo- and polythiophene cations in solution: Surface tension and dielectric saturation

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