Electronic properties of polypyrrole: An ab initio Hartree-Fock study

We present band structure calculations on neutral polypyrrole. The calculations are performed at the Hartree-Fock ab initio level with the use of a program specifically adapted for polymer applications. The density of states computed from the band structure compares very well with the UPS data on neutral polypyrrole. © 1984 American Institute of Physics.