Doping of Polyaniline by Acid-Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions.

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 protonati...

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Detalles Bibliográficos
Publicado en:	Journal of the American Chemical Society Vol. 127; no. 32; pp. 11318 - 11328
Autores principales:	Varela-Álvarez, Adrián, Sordo, José A., Scuseria, Gustavo E.
Formato:	Artículo
Publicado:	American Chemical Society 8/17/2005
Materias:	Protons Density functionals Constitution of matter Research Electrons Chemical structure Functional analysis
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	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 predictions for both polaron and bipolaron lattices agree quite well with the experimental data, and we find that the bipolaron structure is lower in energy.