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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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