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

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 {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.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
888599
Report Number(s):
UCRL-JRNL-217096
TRN: US200618%%434
DOE Contract Number:
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: The Journal of Chemical Physics; Journal Volume: 124
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; CATIONS; CAVITATION; DIELECTRIC MATERIALS; DIMERIZATION; DIMERS; ELECTROSTATICS; POLYMERS; SATURATION; SOLVENTS; STABILIZATION; SURFACE TENSION; THERMODYNAMICS

Citation Formats

Scherlis, D A, Fattebert, J, and Marzari, N. First principles study of the aggregation of oligo and polythiophene cations in solution. United States: N. p., 2005. Web.
Scherlis, D A, Fattebert, J, & Marzari, N. First principles study of the aggregation of oligo and polythiophene cations in solution. United States.
Scherlis, D A, Fattebert, J, and Marzari, N. Mon . "First principles study of the aggregation of oligo and polythiophene cations in solution". United States. doi:. https://www.osti.gov/servlets/purl/888599.
@article{osti_888599,
title = {First principles study of the aggregation of oligo and polythiophene cations in solution},
author = {Scherlis, D A and Fattebert, J and Marzari, N},
abstractNote = {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.},
doi = {},
journal = {The Journal of Chemical Physics},
number = ,
volume = 124,
place = {United States},
year = {Mon Nov 14 00:00:00 EST 2005},
month = {Mon Nov 14 00:00:00 EST 2005}
}
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