Abstract
Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.
Original language | English (US) |
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Pages (from-to) | 756-758 |
Number of pages | 3 |
Journal | Journal of physical chemistry |
Volume | 85 |
Issue number | 7 |
DOIs | |
State | Published - 1981 |
Externally published | Yes |
ASJC Scopus subject areas
- General Engineering
- Physical and Theoretical Chemistry