Abstract
The interaction between Al atoms and trans-polyacetylene has been studied quantum chemically at the ab initio Hartree-Fock level using oligomeric model systems. Investigations of the Al-polyacetylene bonding and modifications to the chemical and electronic structure of model systems for polyacetylene upon interaction with Al atoms are reported. The density-of-states is calculated for a polyene chain interacting with a pair of Al atoms. The results are discussed in relation to photoelectron spectra taken during Al deposition on an oligomeric model for polyacetylene (a diphenylpolyene with 7 C=C bonds in the polyene segment).
| Original language | English (US) |
|---|---|
| Pages (from-to) | 4590-4595 |
| Number of pages | 6 |
| Journal | Synthetic Metals |
| Volume | 57 |
| Issue number | 2 -3 pt 6 |
| State | Published - Jan 1 1993 |
| Externally published | Yes |
| 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