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

• DOI: 10.1021/ja051012t
• Publication Date: 2005-08-10T07:10:30Z
• Authors: Adrián Varela-Álv...; José A. Sordo; Gustavo E. Scuseria
• Keywords: Bipolaron; 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 explain spectacular increase electrical conductivity polyaniline upon protonation. The structural spectroscopic theoretical predictions for both polaron bipolaron lattices agree quite well experimental data, we find that structure is lower in energy.