Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 127, Issue 32, Pages 11318-11327Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja051012t
Keywords
-
Categories
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available