Abstract
The electronic structure of alkaline metal doped polyacetylene (PA) is studied by the ab initio SCF MO calculation on the model compounds. It is found that two Li atoms coordinate to the polyene molecule and donate electrons to the LUMO of polyene. The results on model compounds, C 12H 14Li 2, showed that the triplet charge transfer state is more stable than the singlet state. The charge density in the HOMO of the polyene is strongly polarized, showing a model of the CDW state. Its polyene chain has a characteristic structure, half has a charged soliton structure and the other half shows little bond alternation. The model provides an atomistic view of the sliding and pinning of the CDW and the origin of paramagnetism in the polaron structure of the heavily doped PA chain.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
