Abstract
We have theoretically investigated the formation of positive polarons on leucoemeraldine base with an Hartree-Fock semiempirical AM1 approach. Our attention focussed on the geometrical and charge distribution aspects. We show that a positive polaron is centered on, and mainly affects only one phenyl ring of the polymer chain, modifying both bond lengths and torsion angles. Our results provide a refined description of the unit cell representation of emeraldine salt.
Original language | English (US) |
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Pages (from-to) | 4314-4319 |
Number of pages | 6 |
Journal | Synthetic Metals |
Volume | 57 |
Issue number | 2 -3 pt 6 |
State | Published - Jan 1 1993 |
Event | Proceedings of the International Conferece on Science and Technology of Synthetic Metals - Goteborg, Swed Duration: Aug 12 1992 → Aug 18 1992 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
- Metals and Alloys
- Materials Chemistry