Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions.

Abstract

Calculations with Gaussian orbitals and periodic boundary conditions using several density functionals are carried out to study the proton-doping of polyaniline. We explore previously proposed mechanisms to explain the spectacular increase of the electrical conductivity of polyaniline upon protonation. The structural and spectroscopic theoretical… (More)

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Cite this paper

@article{Varelalvarez2005DopingOP, title={Doping of polyaniline by acid-base chemistry: density functional calculations with periodic boundary conditions.}, author={Adri{\'a}n Varela-{\'A}lvarez and Jos{\'e} A. Sordo and Gustavo E. Scuseria}, journal={Journal of the American Chemical Society}, year={2005}, volume={127 32}, pages={11318-27} }